65102
  -OEChem-04252417123D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.8968   -0.4894    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    2.5916    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.0763    1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.1707    0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    1.2567   -1.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.7249   -0.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.4290    0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    0.6643    0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.4108   -0.7982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.5096   -0.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5675    1.3627   -0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9268    0.4995    0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1382   -0.2086    0.2927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9035   -1.5015    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    0.2837    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.3802   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.6940   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.4724   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    1.5315    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -0.2281   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.6156   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.0802    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    0.4490    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -2.2239   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.3218   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    1.7913   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.9444   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    3.0657    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.9645   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -2.9010    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    2.4304    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -2.2593   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -1.2266   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
3
9
12
4
5
10
13
2
6
14
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.36
27 0.36
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 cation
1 5 donor
1 9 cation
1 9 donor
3 4 6 16 cation
3 4 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 4 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000FE4E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0653

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340483383240895216
11615757 297 17775566442076940354
12032990 46 18342744000922788186
12236239 1 16271927121147502139
12403259 226 18413106160804895656
12403259 415 18411701010661712608
12916754 54 18341899601282457714
13296908 3 18411134749230262921
13583140 156 17678427909951940192
14289901 80 17748829613576771394
15219456 202 18412259545203981393
15653759 3 18260268542416521504
16945 1 18201995508645054502
17844478 74 18413110580194263993
18175812 5 18409444782478185149
18186145 218 18410855434516672224
19141452 34 18269280217908750651
19422 9 15338833200748026597
200 152 17561073688140027021
20645477 56 18114462237355101453
20645477 70 17988353784933913110
20681677 76 18409724079954059648
21065201 7 17895186697240105570
21079973 296 18261393403268566499
221490 88 18342461417855201150
23402539 116 18040710381186063231
23557571 272 18260552216827872967
23559900 14 18261104124367816962
2871803 45 18409161134559557607
3268164 11 17603576452784096887
4028521 119 18189322486242333573
474 4 15983104202823319200
5104073 3 18342457015365874682
6049 1 18411702075539418864
77492 1 16272208600034194744
9709674 26 18198622142504363119

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.57
2.05
1.07
1.43
0.26
-0.07
-1.78
-0.18
-0.75
0.05
-0.72
0
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.335

> <PUBCHEM_SHAPE_VOLUME>
184.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$