86895
  -OEChem-12012312533D

 37 38  0     1  0  0  0  0  0999 V2000
    1.0411    0.2563    0.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9077   -0.7286   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.6225    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.1122   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    1.3854   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    0.1662    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.0852    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -2.1887    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -0.7482   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.2538   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.0020    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    1.1727   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -1.0832    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    0.0041   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0832   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    2.4248    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.9636   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.3075   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.5343    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.9691   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.6954    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    0.1659    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8584    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.8813    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -2.7450   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.2676    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -2.7124   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.2501   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -1.3559   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -1.1847   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    2.1952   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.8569    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    2.0273   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.9980    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    0.8995   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -0.4726   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -0.7417    0.4100 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86895

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.14
31 0.15
32 0.15
33 0.15
34 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001536F00000001

> <PUBCHEM_MMFF94_ENERGY>
59.8094

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408601465713282637
107287 299 18060142080227329524
11471102 20 18412544327168483349
12616999 72 17275389815114310079
13380535 76 18334574676446141778
13538477 17 17312818312200517019
14115302 16 17095249145876771019
15219456 202 18411140268015383433
15375358 24 18335418006381029241
15375462 6 18408885131054313917
15775835 57 17385720296582036849
16945 1 18337402590477804072
18186145 218 18340489946251441549
200 152 17846779607069071541
20201158 50 18412830178769577159
20279233 1 18334861631985666867
20361792 2 15769775732177513200
20559304 39 17677597701236990361
20645476 183 16588026827266456987
20645477 70 18273215275002180007
20671657 53 18126860291651778126
21501502 16 18270405966615615817
21730867 7 18130790083241902508
22802520 49 18262249828126236051
23402539 116 18261382399182279694
23402655 69 18342172246323593445
23557571 272 18116448118062507507
23559900 14 18335417959236726258
2748010 2 17903646520003143649
3060560 45 18412544344706860700
4047638 21 18114183055326398120
474 4 16516259568390494708
528886 8 18339922718362737960
58051976 378 18341047497008907245
69090 78 18411696608510164367
7364860 26 18335978684275853530
77492 1 14620798210260322345
8030462 33 17022901207823309529
9709674 26 18409172108132531103

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.27
1.66
1.22
5.34
0.2
0.1
-0.26
-0.95
-0.82
-0.06
-0.62
0.17
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.125

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
