101731
  -OEChem-03252305433D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.9722   -0.8844    0.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6237    0.3689   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    1.4651    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4366   -0.7045    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7318    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.8214    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.7429    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.4683    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    0.3659    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5410   -1.8398    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.2267   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    0.6144   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    0.3116   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.1010   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.3299   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    2.4069    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.1745    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -1.1476    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.1016    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    1.1455    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    2.3186    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    2.3572   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.5268    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -2.3475    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -2.5753   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -3.0645    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -2.3445   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -2.3356   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.1659   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    1.5765   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    0.6278   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2720   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -0.4532   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    0.0935    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -1.5491    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -1.1797   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    1.2400   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    2.3671   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    1.1348   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 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>
101731

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.14
5 -0.28
7 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00018D6300000001

> <PUBCHEM_MMFF94_ENERGY>
51.2116

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18410288121018896455
10948715 1 17967806116097891645
11206711 2 18193835083609566934
12138202 97 17749378300054728239
12423570 1 13006215326866996409
12491281 212 18270971145683470209
12524768 44 18337116657251206602
13024252 1 15502376725005963321
13299463 15 18264757929981246366
144361 1 18187919629262974345
14614273 12 18188767370177001318
14617773 55 17702658848315196377
14817 1 12147207608465348311
15001771 113 17983862460418149499
15557651 10 17677594407229318933
15775835 57 18333731355501784084
15906896 17 17417823803067588955
16945 1 18340752841025432853
17844478 74 17822307767926597041
18186145 218 18043519526173914029
19837323 101 14978827650633514385
200 152 18201146702642597862
20653085 51 18041835091434489717
21501502 16 18262225720369392854
22344851 262 17968092083562687455
23236772 104 17846502555671435688
2334 1 17836642303008151568
23419403 2 14639103094825473639
23559900 14 18272375326251006844
25 1 17466779381763235285
2748010 2 18339082700132504490
369184 2 18411700958847603680
5084963 1 17701812185543650723
528886 8 18341599430365770595
63268167 104 18412263943366543720
77492 1 17703789176328007337
8030462 33 17988925565672325864

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.17
1.95
1.39
2.41
0.55
0.07
-0.46
0.68
0.24
0.04
-0.94
-0.27
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.656

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$