102188589
  -OEChem-12282219453D

 50 49  0     1  0  0  0  0  0999 V2000
   -1.5273   -1.7324   -0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0778   -1.9256    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.4519    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -0.9314   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.1475   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -1.0729    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    1.1678    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -2.9805    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601    1.4940   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -0.0290   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   -0.1673    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    0.8715   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316    0.3804    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787    2.8385    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780    0.8355    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543    1.8508   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -1.6609   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -2.9388    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.8427    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -0.5212    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    0.4089    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.0651   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    0.0937   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.0907   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.9718   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -2.0785   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -0.9842    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    1.9875   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    1.1286    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -3.0811    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -2.9530   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -3.8867   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1431   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.9769   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    1.5447   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -1.1717    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.0713    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    1.8728   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    0.7402   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    0.1774    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5617    0.6615   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.5499   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0675    3.0611   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052   -0.1680    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    1.0142    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187    1.6751   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6755    2.8700   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0199    1.7799    0.3573 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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102188589

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
3
5
32
6
12
28
4
16
13
23
33
35
11
14
37
19
15
8
20
34
17
36
2
27
25
18
26
31
9
29
10
21
7
30
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 8 hydrophobe
3 9 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0617462D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7275

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762337316585275063
117890 112 18410855478109877790
14123256 34 10015572926753744861
14251764 18 18040433321752185478
14598715 104 17987786553858564104
14729087 3 18342736338980889032
15048467 5 18409728474243439756
15501527 16 18410857659431219643
155225 5 18269838622885219152
15716309 27 11674878901015375938
15778101 99 18409730690278103742
1768 4 18342748395096865065
20281389 69 18260828181282544844
20526848 3 18409168805413255332
20621476 66 18408044022366552380
20621476 8 18411984646755851702
20645477 56 18411700993508431523
21150785 3 12751518497043620312
21426921 1 18267865167185663199
22288116 15 17560507508655939239
23272321 79 18410011010298709575
23590187 49 18410855443244003583
270888 7 18339079281481046141
2838139 119 18343014518968720909
2916195 48 18412262809832722527
351380 3 9439395822537935285
465052 167 7925619029668923250
5283384 27 18040988498242387901
59567204 34 18412825819831406905
59682541 52 16987724489360879502
5969126 39 18127403674009096743
6327066 14 18411134710702236085
636775 72 18341609360879707816
636775 8 9079116696292879872
7062679 6 18335424586576998988
77188 2 17113537576075013223

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
21.87
2.78
0.69
24.68
0.35
0
-21.4
-0.56
-3.36
-0.11
0.07
-0.01
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.589

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$