23503
  -OEChem-10101916253D

 31 32  0     0  0  0  0  0  0999 V2000
    3.9170    0.0002   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.0001   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.0004   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.2608    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.2601    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    0.0012   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0011    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    0.0016   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.0009    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    0.0000   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.2080    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.2081    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    1.2077    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -1.2081    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918   -0.0002    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235    0.0012   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -1.3120    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -1.2734    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.1674   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    2.1676   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    1.2730    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494    1.3092    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.0021   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.0021    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.0025   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.0018    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    2.1588    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -2.1588    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    2.1482    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -2.1487    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -0.0004    0.1738 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 16  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  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
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23503

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00005BCF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.7501

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18131348587793311936
11132069 177 16950279628707756146
11401426 45 16660639682717343117
11471102 20 16056882424962896084
11615757 297 16081093688165287317
12107183 9 17688869735752667232
12236239 1 17821449058536462665
124424 183 17917707985327233291
12500047 106 18342734109528956463
12670546 56 18334569122995288704
13167823 11 18408321077489872482
13675066 3 17676211255618410589
13760787 19 18343864437678917662
13760787 5 15985391083850742852
14123238 8 18202846573373021492
14252887 29 16805321068169170618
14289901 80 18338796822824631392
14943859 89 18411138030516705411
14993402 34 16805603680869330291
15219456 202 17703517605714673543
15309172 13 15791733005428024603
15375358 24 17489873717434985791
15653759 3 18202561791419114691
15848702 151 17967531225416951746
17834072 33 18333734645568065092
18175812 5 17846212284796894293
18186145 218 15864075398715714478
19026448 4 18413672409308855646
19026448 5 18407761439092899164
200 152 16443061725339353911
20279233 1 17704078386852106583
204376 136 16559030510475560550
20645477 56 18339649932474495917
20645477 70 16701748137588981014
22485316 2 18413106177763309626
23402539 116 18343013377098095069
23402655 69 15574699297473523175
23557571 272 18271534112769586573
23559900 14 18200879483216276102
265663 24 18408040706229741702
296302 2 18202567293098186396
4072396 5 16629957716613987790
42 15 18335702719599674190
4214541 1 18410292480147048641
474 4 17460040801772988900
5104073 3 18411138034674542930
542803 24 17489592259627633809
573450 72 18335696122503495035
69090 78 17968095347822540066
7495541 125 17917146212105070139
77492 1 17676209078581467087
77779 3 18410856564129935792
9971528 1 17603305951654347964

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
9.68
1.22
1.04
1.28
0
0.15
0
-1
-0.28
-0.1
0.5
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.097

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$