50986185
  -OEChem-06052406153D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.2254    0.3263    0.3794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0481    0.2506   -0.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0796   -0.9468    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.3017   -0.4077 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8015   -1.0419   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -2.2215    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.5473    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    1.4882   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -1.0287    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -3.6334   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    1.4854    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.2157    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    1.6256    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.4878   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    2.7472    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.3886    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    0.1778   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.9510    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.0366   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -2.3101   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -3.0899    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -2.2586    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.4664    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    2.4331   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.9562    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -3.7307    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.7373   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -4.4745   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.2715    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    0.1233   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.8760    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    2.6029    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    1.5218    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.6816   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    1.4278   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    2.4162   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    2.8964    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    3.6314   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    2.6915   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50986185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
11 -0.28
12 0.28
15 0.14
2 0.28
24 0.15
25 0.15
4 0.14
5 -0.28
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0309FCC900000001

> <PUBCHEM_MMFF94_ENERGY>
21.8923

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339081484266220397
108231 29 17543081086663704683
10967382 1 18122627154361832714
11578080 2 13093337011768652425
12423570 1 10366772367871331118
13140716 1 18410576175722065448
13380535 76 18409443666024058243
14614273 12 18190171480822301037
14817 1 9505025409474927221
15076042 46 18267021850340444314
15490181 8 18413106143297900895
15852999 172 18189591922335620157
16945 1 18195243321570380868
18219364 16 18263082132685253097
193761 8 18410576214387586590
19868273 325 17402893817836073838
20510252 161 18055078910785851977
20588541 1 18120097173880074126
20671657 1 18197510536164103287
20871998 184 18122071067697552659
21029758 11 17473255475159723302
21041028 32 17259354271378980881
21061003 4 17543648430579315545
21160774 45 17977377566512157789
21501502 16 18410292548834785968
21524375 3 18411976979173676243
21639500 275 18193824960519421205
21650355 55 17404009822301641120
21731228 192 18410860974897916248
220403 375 18334846217226676703
2334 1 18337953501442761324
23388829 49 17469884845044873068
23402539 116 17696472158453085247
23419403 2 14136032153747450371
23598291 2 17412171063454781469
238 59 17756950507833845349
241688 4 17042608613478688058
25 1 18265617567606477917
2748010 2 18408890654424396062
31174 14 18048334257870013417
350125 39 18338244854817762128
474 4 18341891832035279129
7364860 26 18196939859596346827
7832392 63 17260463670232819481
81228 2 17905330984743970338

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.46
3.68
0.9
0.2
2.37
-0.09
-3.66
0.67
-0.92
-0.1
0.55
-0.26
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.956

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$