39325
  -OEChem-10101916293D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.2989   -1.7640   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    3.1373    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -0.3287    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.5890   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1848   -1.1230   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -0.2616   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -1.2557    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.0479    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -1.0510   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.3762   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -2.1153    1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.1891   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.6105    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.1620   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    2.0178   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.4375    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    0.6651   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    1.4650    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.3817    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    0.4550   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.3220    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -2.7188    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    1.0020   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    0.6358   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.6689   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -2.8372    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    0.6209    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.7751   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    2.0606    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.6866   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    2.1091    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
2
8
7
4
9
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.36
16 -0.15
17 -0.15
18 -0.15
2 -0.56
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
4 0.34
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000999D00000001

> <PUBCHEM_MMFF94_ENERGY>
54.8073

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749115443655711905
10498660 4 17632009737637177529
11221954 11 17908429396143748928
11640471 11 18412821399914342433
12236239 1 18341040818382429587
12390115 104 17751663154363946372
12403259 327 14273725291747388445
13583140 156 18186238416471715377
13878862 14 17752180831088687317
14251764 38 17624965420184226952
14289901 80 16950286195786559279
14787075 74 17977101589552930963
15295992 7 18260834855856967032
15342168 16 17749395904961988918
15375358 24 15791730780893622655
15534591 1 18339083803643849982
15775835 57 18409730651227512405
17357990 137 18271520884365052594
1813 80 17833828270875883402
18186145 218 18410294726636523108
204376 136 17749680652630185411
20510252 161 17540536146852753402
20645476 183 18272647939781751719
21041028 32 17828471480437101914
21503847 285 18411986827887315236
21524375 3 18335140907897099326
21864079 5 18272092660603049665
22079108 93 18260838137174992819
22182937 141 18118972622503129416
22854114 111 18333726905710001952
22854114 59 17385730175159739975
231179 274 18334577914877830772
23419403 2 15164857845674789094
23557571 272 17130124610917053162
23558518 356 17973728279220160894
23559900 14 16917347013704619126
25 1 18334303076036996834
2637199 183 18342751688566088486
458136 41 17603875481329322618
474 4 18334851766340481360
495365 180 16951667126762387803
5161694 15 14405179543557934321
526903 126 18053096517096414064
633830 44 18411985775277358796
77492 1 18340753854685486299
7832392 63 18343584075009020348
81228 2 16883298664898099418
9981440 41 17694208277460658784

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
8.18
2.44
1.45
3.67
0.78
0.17
4.94
0.75
-2
-0.71
-0.06
-0.43
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.075

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$