67839480
  -OEChem-04232412253D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.5253   -1.5538   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -1.8129   -1.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -2.6431    1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.1979   -0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.1867   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    0.5147   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    2.3340   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    1.7343    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.6624    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -1.1149    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -0.1350   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    2.0043    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.5198   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -2.1070    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.4310    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -2.4680   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.5398    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.7494    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    1.2818   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -0.1336   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    0.0005   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    2.7060   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    2.0425   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    3.2575   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    2.5600    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    2.0817    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.9559    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    2.6576    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.1589   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -3.4998   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    3.5602    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    2.1514    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.7458   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67839480

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.63
11 0.03
12 -0.15
13 0.05
14 0.56
15 -0.15
16 -0.14
17 -0.15
18 -0.15
2 -0.53
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.48
5 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
4 5 6 7 8 hydrophobe
6 9 11 12 15 17 18 rings
7 4 9 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
040B25F800000001

> <PUBCHEM_MMFF94_ENERGY>
106.1428

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18340204094244204712
12553582 1 17694785116536331710
13132413 78 17686310115612083522
13140716 1 18338800005152837234
13294875 104 17901079963569154368
13380535 76 18339631339017505712
13897977 150 18411694400559344597
14251711 518 17547849659844769621
14251745 187 18341039787558441544
14817 1 14320094029358125070
15490181 7 18190173482408702149
15490181 8 18340487858607425696
15852999 172 18192688211182407732
16945 1 18052820243308956110
17775402 16 17543630825033661140
19868273 325 17113529879655992736
20510252 161 18126000713665621241
20588541 1 18194967563211004465
20645477 70 18199449005856761949
20871998 184 17834394901108855121
21041028 32 17041494812732186011
21501502 16 18411980277829963328
21524375 3 18337940255805688498
21947302 44 18341323435930905326
22112679 90 17044290866248196634
22344851 341 18337668620514858691
22721475 48 18194690499260788800
22802520 49 18412834576768596199
2334 1 18410575101879890856
23388829 49 15674342929118542632
23402539 116 18049704502360456967
23419403 2 16979339720903340637
23559900 14 18271258170971328460
238 59 17904722692910996501
25 1 18339644430051476292
2748010 2 18337678614798124775
2803657 2 16753242411856343884
34934 24 17622155763767479284
5255222 1 18118408345520832069
5262128 65 17844806975613107037
7364860 26 18200869574135835028
7832392 63 17841432527462584841
81228 2 18044390536999158899
8809292 202 18408885170041484744

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
4.17
3.4
1.16
0.22
0.65
-0.02
-1.55
-0.62
-0.54
0.55
0.19
0.27
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.279

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$