443629
 OpenBabel05082101313D

 69 71  0  0  1  0  0  0  0  0999 V2000
    2.2529    0.4630    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.8453   -2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -0.9994   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -1.2945    0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    4.1111    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    1.8250    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    2.3014    0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -0.9127   -2.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896    1.1040    0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -1.4046   -0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0004    0.0281    0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -3.5307    1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3588   -1.8667    2.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.6641    0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    1.2945   -1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4305    2.0162    0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3120    0.9696   -0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7273    2.4696   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    0.2822   -1.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4990   -0.2017   -0.8782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4124   -0.1265   -0.4095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2576    3.2275    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.0939    0.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5558    0.7920   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5967    0.9361    0.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8378   -0.0083   -1.1583 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9679    0.4986    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8610   -1.1427    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.0182    0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9301   -1.7351   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2868   -0.8200    0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1490   -1.4526    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -3.2469   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -2.4706    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    1.7152   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    1.5688    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.4878   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    3.0162   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    3.1776    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.7412   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -0.8633   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    1.3847    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -0.7725   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    2.9275    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    3.7544   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    0.2774   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.2791   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    0.8811    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363    0.6825   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    0.8492   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.6605    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.5614   -2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -0.4480   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -1.3004    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.5352   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9730   -1.6141   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467    4.8727    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061   -3.6627   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -3.7324   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409    2.3775   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -3.2940    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -2.8914    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    2.3704   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -1.3513   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    0.8289    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -1.1599   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7774    0.3701    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -4.4973    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -2.5581    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 52  1  0  0  0  0
  3 20  1  0  0  0  0
  3 53  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  5 57  1  0  0  0  0
  6 24  1  0  0  0  0
  6 60  1  0  0  0  0
  7 25  1  0  0  0  0
  7 63  1  0  0  0  0
  8 26  1  0  0  0  0
  8 64  1  0  0  0  0
  9 27  1  0  0  0  0
  9 65  1  0  0  0  0
 10 29  1  0  0  0  0
 10 66  1  0  0  0  0
 11 31  1  0  0  0  0
 11 67  1  0  0  0  0
 12 33  1  0  0  0  0
 12 68  1  0  0  0  0
 13 34  1  0  0  0  0
 13 69  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  1  0  0  0
 17 20  1  0  0  0  0
 17 37  1  6  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  6  0  0  0
 20 41  1  1  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 43  1  6  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  6  0  0  0
 24 26  1  0  0  0  0
 24 47  1  6  0  0  0
 25 27  1  0  0  0  0
 25 48  1  1  0  0  0
 26 31  1  0  0  0  0
 26 49  1  6  0  0  0
 27 29  1  0  0  0  0
 27 50  1  6  0  0  0
 28 32  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  1  0  0  0
 30 33  1  0  0  0  0
 30 55  1  6  0  0  0
 31 32  1  0  0  0  0
 31 56  1  6  0  0  0
 32 34  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443629

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
20
3
23
17
11
16
13
18
14
27
5
10
19
8
21
22
15
7
2
12
6
24
9
25
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.9
15 0.27
17 0.28
19 0.28
2 -0.68
20 0.28
21 0.41
22 0.28
23 0.56
24 0.28
25 0.28
26 0.28
27 0.28
28 -0.29
29 0.28
3 -0.68
30 0.28
31 0.42
32 -0.28
33 0.28
34 0.42
4 -0.56
42 0.36
5 -0.68
51 0.15
52 0.4
53 0.4
57 0.4
6 -0.68
60 0.4
63 0.4
64 0.4
65 0.4
66 0.4
67 0.4
68 0.4
69 0.4
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
29
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 cation
1 14 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 15 16 17 18 19 20 rings
6 21 24 26 28 31 32 rings
6 4 23 25 27 29 30 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

>  <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>
0006C4ED00000014

>  <PUBCHEM_MMFF94_ENERGY>
91.8842

>  <PUBCHEM_FEATURE_SELFOVERLAP>
147.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 17970357134068834956
11545043 162 17967812799641867649
117089 54 17909836427636355318
11796584 16 17676198079054223043
12422481 6 17202766982111165844
12516196 113 18342453733789443408
12633257 1 16487248889513809216
13402501 40 18334295374564991138
13782708 43 18040712575824758747
14251764 30 18260267438509699563
14556957 393 13117995570145715415
14767858 380 12901543550647992957
14950920 106 17986687059384017027
14955137 171 18272369801957894932
15183329 4 8286204954540515806
15352257 5 18187365406894692842
15927050 60 17624689447112973164
17492 89 18054786188181596318
18608769 82 18335138709543932110
20105231 36 18202291278091163230
20567600 75 18261104167217127239
21033650 10 16226040064610077253
21267235 1 18201156560694783662
21315759 148 18259985989355540314
21623969 137 18341895186510089534
23522609 53 17273991317839214457
23559900 14 18113611327056111437
2838139 119 11167933641374676842
314194 84 18342734152156655237
3383291 50 17386576889793498779
34797466 226 17095245834546800100
394071 54 17703796941998052844
4073 2 18260831487990579560
437815 12 18411416207048417797
4461854 278 17917139517381236822
5104073 3 18200024028883955504
6009941 240 18260544472886203013
999808 66 18335143102778264499

>  <PUBCHEM_SHAPE_MULTIPOLES>
618.42
19.54
3.42
1.67
0.83
0.57
0.04
-12.28
4.6
3.01
1.73
-2.77
-0.54
2.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1280.451

>  <PUBCHEM_SHAPE_VOLUME>
346.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
