12302130
  -OEChem-06052405293D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.1004   -0.2735    0.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3745   -0.3082   -0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7980    1.0585   -0.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1440    0.9379   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.4907   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.0682    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -1.5627   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    2.2474    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    2.2322   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -0.1366   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -1.4108   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -1.6031   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.6082    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    3.2456    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -2.3960    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -0.2954    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.2968   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.1048   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.9660   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.9625    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -2.4203   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -1.5428   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.9817   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.0709    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -2.4590   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    2.3233   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    3.0855   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -0.0793   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.1072   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082   -0.8832   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -2.5938   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -1.4261   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.8195    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -2.5525    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -1.5988    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    3.2904    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    4.0574    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -3.3071    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -2.3138    0.8543 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  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 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
12302130

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
14 -0.3
15 -0.3
3 0.14
36 0.15
37 0.15
38 0.15
39 0.15
5 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00BBB73200000001

> <PUBCHEM_MMFF94_ENERGY>
30.8739

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.238

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17763745794398541581
10130415 120 18408599241162562987
10967382 1 17979074112932710447
11067466 332 17682687576822128575
11578080 2 17387106755280847116
11680986 33 18339636841039351997
12382932 28 18340475742441120512
12553582 1 18337108943258185195
13140716 1 18411417289174396379
13538477 17 18116432527489549878
1420 336 18337672988517528603
14817 1 17982750587753105701
15001771 113 18409455769041425332
15076042 46 18269834207668342180
15309172 13 17330846720846118392
15375462 189 18114188492623230370
15490181 7 17621026994896193157
16752209 62 17975683992293473557
16945 1 18195243313012075333
17841504 4 18338518667821035291
17990270 104 18338795735855234751
193761 8 18411421704511923012
19591789 44 17257661543184152710
19868273 325 18337392621647733062
20510252 161 17983571901522304536
20559304 39 18194964264797440367
20645477 70 18122055670762685903
20871998 184 18057881342739792974
21041028 32 18340785800720416291
21501502 16 18338518650788527967
21524375 3 17402046098723911708
21650355 55 17974543833385313442
22445834 79 18124886913050604363
23184049 29 18409161121373799947
2334 1 18339078293184712143
23402539 116 18054212242394063477
23419403 2 17042250434723690676
23552423 10 18261111936617754053
23557571 272 17914059699200499374
23559900 14 17480297869692393702
23598294 1 17903923253562774130
2748010 2 18412818101273925356
3071541 250 18339371867031606662
31174 14 18122071063856564963
3312278 4 18334860480776416294
33824 294 17688870165413530587
34934 24 18340761628322863788
54173680 148 18267028258394934550
58807428 26 17041473913120598138
5902787 121 18334005103574262634
7364860 26 18196934589528900502
74978 22 18335135380284686959
81228 2 18124306112732923152
8809292 202 18336270041703377711

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.67
3.38
0.94
0.07
1.86
-0.23
-3.4
0.19
0.15
-0.73
-0.31
-0.17
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.674

> <PUBCHEM_SHAPE_VOLUME>
178.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$