23724380
  -OEChem-05042417273D

 37 39  0     0  0  0  0  0  0999 V2000
   -2.9349    1.8389    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -1.6765   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    3.0021    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.3637   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.3434   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -1.4684    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -0.5657   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    0.6640    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.8198   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.8578   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.6244   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    0.6413    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -1.4303    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    0.6776    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -0.2673    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -2.7276    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.9349    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -1.7175   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    0.7211    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    2.1012   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -1.6453   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -0.4283   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.7017   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.2800   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -2.2982    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.6102    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272   -0.2515    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.5326    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -3.1689   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -3.4773    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -2.6766   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    1.6670    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    2.1368   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    2.9922   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327    2.1500   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -2.5398   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -0.3772   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724380

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
10
15
9
16
12
3
8
6
18
14
7
13
11
1
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 -0.14
11 0.47
12 0.08
13 -0.15
14 -0.05
15 -0.15
16 0.14
17 0.71
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
36 0.15
37 0.15
4 -0.6
5 0.1
6 -0.14
7 0.09
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 1 7 8 11 12 17 rings
6 5 6 9 10 13 15 rings
6 7 12 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
016A015C00000002

> <PUBCHEM_MMFF94_ENERGY>
79.4259

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409448093987517422
10616163 171 18412826863192474958
10906281 52 18270981084781014323
11045515 52 18186517696399196717
12107183 9 17617094711691981946
12166972 35 18040437702719483492
12236239 1 18260830397116365549
12516196 113 18273212032101170753
12788726 201 17988369186655195945
13167823 11 18410291372282986486
13288520 33 18342738529355934311
13533116 47 18335700525261880162
13862211 1 18343297089863666519
14251764 18 18273218612761233987
14341114 328 18412546504848836154
14528608 73 18335987545083314708
14787075 74 18335419092686118883
15196674 1 18410855447248560679
15250474 111 18338222804335287114
15927050 60 17407395201308091340
17492 89 18268147548490053030
17834072 33 18408322185601639950
17844677 252 18336834095653200820
17857418 61 18409443665828983562
18681886 176 18341890784848878714
200 152 18408039615255190531
20028762 73 18338229367926394050
20511986 3 18335689559613975813
20645477 70 18408886196776357094
21065198 48 18337392647781390672
21236236 1 18271807883276451761
21267235 1 18411143506927399590
22950370 63 18413670227444422267
2297311 6 18059866042906192492
23402539 116 18343860022389013127
23522609 53 18128001717533625769
23559900 14 18340198699839322633
239999 70 18341899563503926310
3004659 81 18334575724892928438
335352 9 18342172285706046133
34797466 226 17489597809137239700
350125 39 18410290290457357224
3545911 37 18334859420298964580
4073 2 17895198852066586522
4214541 1 18338797818909085516
4325135 7 18409730681714341836
4340502 62 17167582699942671850
474 4 17822017557804226796
5104073 3 18412544288576919672
5283173 99 18187918422805056157
67856867 119 18335414661034159000
7495541 125 17988918985824750280
9709674 26 18337679615895399978

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
14.14
2.55
0.73
1.99
0.28
0
-1.1
-1.64
0.8
0.35
0.19
0.01
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.148

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$