441289
 OpenBabel05082101313D

101106  0  0  1  0  0  0  0  0999 V2000
   -5.0567    1.4948    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -1.3508    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    3.3816    1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -2.3627   -1.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -1.1682    0.3261 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0233    1.4344    0.3318 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.6573    0.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8468   -1.1262    0.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1729    0.0527    0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7735    0.5479    0.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6074   -0.3486   -0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0633   -1.6317    0.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5683   -0.7202    1.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1052    0.7207    0.8660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3568   -1.6372    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.3599   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.7242    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.3669    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    0.7991    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -2.7846    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    0.3272    0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4686   -2.1098    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.2981   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -0.9686   -0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5880   -0.5865   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332   -1.0806   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625   -0.2596    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -2.6176    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    1.6963   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    0.9735    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.4562   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868    0.2060   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    2.6888    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8296   -0.8982   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    1.8105   -1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    1.9924    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    2.6090   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    2.8451    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -2.0457   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    3.5919   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303   -2.3769    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.3478    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.3959   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    0.2678    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.3709    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -0.7854    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    1.1844    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -2.3148    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -2.2756    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    2.1978    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    1.3012   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    2.6033   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    2.0211    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -2.1706    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -3.2063    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.3847    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    1.4909   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -3.1471   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -3.6328    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    0.2049    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -2.7913    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -2.7201   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    0.5651   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    0.9884   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.7396   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -0.8509   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.3501   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.3273   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.9101   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -1.7999   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826   -0.0505   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007    0.5555    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602   -0.8750    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -3.2817    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186   -2.9031    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -2.6798    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    0.9498   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    2.6517   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696    0.2039    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.7048    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301   -1.1007   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523   -2.5472   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6821    0.5712   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1763    1.0602   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    3.0516    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    3.4744    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    2.4454    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4467   -1.7050   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3668   -0.5252   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686    2.2877   -2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    0.8106   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    1.5051    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876    2.7916    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    2.6794   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929    3.6377   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    3.2357   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    4.6556   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624    3.4657   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -1.4804    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759   -3.1195   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -2.8117    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  0  0  0  0
  2 24  1  0  0  0  0
  2 39  1  0  0  0  0
  3 38  2  0  0  0  0
  4 39  2  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  1  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 43  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 44  1  1  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  6  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 45  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  1  0  0  0
 14 47  1  1  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  1  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 31  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 32  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 35  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 36  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 34  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 34  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 37  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
441289

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
13 0.5
14 0.28
2 -0.43
21 0.5
24 0.28
26 0.5
27 0.5
28 0.5
29 0.5
3 -0.57
30 0.5
33 0.5
38 0.66
39 0.66
4 -0.57
40 0.06
41 0.06
5 -1.01
6 -1.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
5 7 10 13 14 15 rings
6 11 12 19 21 22 24 rings
6 5 26 27 31 32 34 rings
6 6 29 30 35 36 37 rings
6 7 8 9 10 16 17 rings
6 8 9 11 12 18 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006BBC900000003

>  <PUBCHEM_MMFF94_ENERGY>
222.247

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17168142386052932152
11007060 377 18261401052404802803
11135926 11 18261108548617408755
11991303 11 17060334175548447247
12107698 1 18130784586090276857
13782708 43 17917992793251676867
13811026 1 18408037403626776960
14118638 360 18413671313891962521
1454969 45 18410008874903482549
14856354 85 18059571464548823439
15064986 266 18409454670558303051
15082195 135 18261116330691869972
15183329 4 16774087279765827358
15289351 153 18411132542466678656
15336146 87 17676765375783606230
15351339 4 18412823577880013712
1577012 14 18202572773539902960
15773879 134 18335980878735558270
21236236 1 18410291377242553201
21781051 124 15051456058842072806
23522609 53 17915206626428934336
23559900 14 18268990895435621986
24771293 8 18260832609520986644
24771750 20 17393057535158968596
249057 25 17846226522977744530
335352 9 18408888417796792446
335507 130 18201718436010186358
3633792 109 18187361021611257638
3918712 181 18115587187858342020
4073 2 18186807993180367003
4144715 1 18335996319422042770
4169191 19 17894918468164484876
45377200 153 16128094593338415455
4760202 170 18339067255789512773
504579 68 18335417933387970335
5104073 3 18187087213050833954
563151 97 18261387803095397203
6086070 43 17989209231214805120
6371009 1 18187930629033591661
9831232 110 17987526901457872678
9961470 85 17834110123403657625
9962374 69 18341607093685517118

>  <PUBCHEM_SHAPE_MULTIPOLES>
810.32
24.59
3.6
1.43
5.42
1.37
-0.56
2.64
-5.03
1.2
0.35
-0.82
0.03
-0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1703.754

>  <PUBCHEM_SHAPE_VOLUME>
450

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
