3023651
  -OEChem-10101915203D

 36 37  0     0  0  0  0  0  0999 V2000
    0.3943    0.4624   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5250   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    1.8985   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    0.1162   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.8693   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    2.6443    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    2.6458   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -0.6739   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.6722    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.0968   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -1.5969    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.7347    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -0.6096    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    2.0837   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.8835   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.6571   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    2.7907    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    3.6487    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    2.1277    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.1237   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    3.6454   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    2.8055   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -3.2881    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.7672   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -0.3411   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.2849   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -1.7654    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -0.3396    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -0.2819    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    2.1624   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.6414    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    1.5013    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -0.8907    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3023651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.14
26 0.15
3 0.14
33 0.15
34 0.15
35 0.15
36 0.15
4 0.14
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 3 8 9 hydrophobe
3 4 11 12 hydrophobe
6 1 2 5 6 7 10 rings
6 5 6 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E232300000001

> <PUBCHEM_MMFF94_ENERGY>
67.5974

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18196661695912950801
10465860 71 18268451129662579340
108231 29 18342738520201685896
10967382 1 18338797943489426407
11132069 177 18340481179874952842
11680986 33 18121218946080492459
12032990 46 18341620299643926078
12382932 28 18340200778550363107
12423570 1 10748068478999107305
12633257 1 17902554559661273635
12716301 132 17754699833133032649
13132413 78 18410295808731015476
13140716 1 18194682798748703603
13172582 1 18410568479040392058
13380535 220 18336831999513910173
14181834 199 18052521446792392452
14614273 12 18047464526539029052
14993402 34 18335706043698613702
15375462 189 18186519877951783155
15490181 7 17262723690212566808
15490181 8 17397261015340076276
15536298 74 18271246148044180208
15848700 24 18343015597205783974
16945 1 18410573946676152005
17804303 29 18411421738981982883
193761 8 17906172111097274183
20510252 161 18270396080001736368
20511035 2 18051975015172473526
20588541 1 18338516335479505895
20600515 1 18410285939492092672
20645476 183 17677347107270875038
21029758 11 18343581862705158937
21029758 27 18260276264693853654
21501502 16 18195527232131255919
22721475 48 18409731768040257157
2334 1 17762055836716627683
23402539 116 18342167848261323102
23419403 2 15973203087218733339
23463225 33 18261670385519639866
23557571 272 18343310254122700870
23559900 14 18271530802203960630
2748010 2 17976821205334253199
3071541 158 18335703879130126525
350125 39 18337398252977650905
537710 114 18335707113198068388
53812653 166 18342450426622388803
589210 1 17906733961581181322
7364860 26 18055918937685543600
81228 2 18194977252984388984
90316 7 18042950005026128720

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.36
2.72
1.01
0.02
1.31
0
-1.82
0
-0.05
0
0.78
0.39
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.868

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$