3034034
 OpenBabel05082101313D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -0.2524    0.6200    2.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -3.4276    0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    0.9264   -0.7874 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5751    1.7002   -0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    0.5479    0.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0778    0.3782    0.5575 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3574    0.1871    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -0.2653   -0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4302    2.0288    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -0.0663   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    2.1937   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    1.2197    1.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9056   -1.7163   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.3509    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -2.3478   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837    0.2355    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    2.6295    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.4595   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -1.0732    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    2.7490   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -0.6480   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -2.1625    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.9492   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -3.5701    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    0.4020    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.6406    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -0.8467    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    0.8231    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    0.1594   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    2.3695   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    2.6514    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.2826   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -1.0090   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    2.9889   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    2.5480   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    2.2088    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -2.2956    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.0448    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -3.4029   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.8308   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    3.5137    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.2416    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    3.7243   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8258   -0.5077   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -2.7897   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -3.1530    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -3.1650    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -4.6440    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  6  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  1  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034034

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
6
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.27
11 0.27
12 0.42
13 -0.29
14 -0.14
15 -0.3
17 -0.15
18 0.31
19 -0.15
2 -0.36
20 0.16
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
38 0.4
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
6 0.27
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 acceptor
6 16 18 19 21 22 23 rings
6 4 14 16 17 18 20 rings
8 3 5 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
002E4BB200000005

>  <PUBCHEM_MMFF94_ENERGY>
94.5242

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16400806660487744832
10366900 7 18058444490219641416
10369192 42 13336464150440844214
10759866 29 18269560593056816196
10764073 3 17614050288965661659
10871710 139 15962887018293023383
11135609 12 18263375831391985898
11370993 70 18409439280698970950
11582403 64 15828520405489091457
11640471 11 17313374643382676333
12173636 292 18335127671040242381
12363563 72 16917067733271554216
12553582 1 17904481053961521395
12788726 201 18336822099909672569
13224815 77 17417819473508673396
13583140 156 17774705546527840888
14223421 5 18268992166735359140
14251740 79 18269841921340175282
14955137 171 16758613543912652107
15163728 17 16372961098895761927
15420108 30 16114880246015747160
16752209 62 18263064609592783627
17492 89 18411136969739502374
18981168 100 14202255996876127148
221490 88 18341618144107978484
23557571 272 18268700774373473712
23559900 14 18272081670113749648
312425 83 18113909238682598028
3493558 16 12982885764890232076
463206 1 17976263435291187314
57527585 103 17907059167989746782
633830 44 17095536062762013068
81228 2 18341054120291719497
9709674 26 18412261770113085398

>  <PUBCHEM_SHAPE_MULTIPOLES>
472.21
8.02
3.67
1.42
4.41
2.02
-0.48
2.24
3.27
-1.52
-0.17
0.31
0
0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1031.245

>  <PUBCHEM_SHAPE_VOLUME>
251.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
