3640841
  -OEChem-10101916063D

 36 37  0     0  0  0  0  0  0999 V2000
    5.6453   -1.1976   -0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    0.2114    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    0.1614    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868   -0.2902   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.0670    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.0186    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    1.2607   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -0.9852    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.2135   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.0322    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1026   -0.2686   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    1.1894    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.1989   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.0746   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.1429    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -1.2455   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -0.1239   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    1.1519   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -0.3869    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    1.2382    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838    0.3295   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.3139   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368    2.1563   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -1.8463    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    2.0815   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.9343    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4410   -0.9107    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662    0.7469   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5602   -0.6296   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    2.1547    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.1310   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.0758    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -2.2048   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    1.5911    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    1.8596   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    0.9057   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3640841

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
5
7
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 0.42
18 0.06
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
00378E0900000001

> <PUBCHEM_MMFF94_ENERGY>
52.0077

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 7925913690063415551
10366900 7 18413109467602620969
106641 1 15841260532386790338
10968037 39 18408886252620974767
11471102 20 18412829092575296552
12011746 2 18333731316810122567
12236239 1 17132119026146034465
13288520 33 17561361795300356863
13533116 47 17561086869690401782
13668630 136 17703792526814117815
13862211 1 18340767057530855842
14123256 10 18411698794753753223
14251764 46 17418375801250031260
15048467 5 12179842797510842831
15196674 1 18338238159143277592
15242439 84 18113618997455836035
17834072 33 17775282780903801741
17834072 8 18040433300488287087
17834076 25 13190337972260001597
19489759 90 16153425043882918437
200 152 17917711297005409953
20279233 1 18335994107160496034
20281389 69 8646772192389334775
20645477 70 18201723891003702750
21150785 3 16917069997057124228
21236236 1 18338517444267377137
21267235 1 18411709772094179667
221357 26 18412261722636778164
23035841 295 15123790686844566111
23402539 116 18187362160015104271
23402655 69 18341327795549733069
23536379 177 17561084687835965841
23557571 272 17749391416795251564
23559900 14 18337387261755680457
2871803 45 18260547801137385834
29717793 49 18060706082384487116
300161 21 17312818294767459674
3009799 131 17603862300316979245
335352 9 18411422813557419454
34797466 226 15123511449889006864
351380 180 18409167718390572288
3545911 37 18333732424969791587
4072396 5 18334847313018499954
42788 4 18413109450433294280
4325135 7 18272368680670172532
5104073 3 18335987445924644632
542803 24 16702025266122097504
59755656 215 18187646873065125978
59755656 520 16805598196882331355
69090 78 18412543219583983099
7495541 125 16630238207974362739

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
14.92
1.37
0.78
6.11
0.04
0
-0.42
3.22
-0.86
-0.02
0.56
-0.07
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.247

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$