12302135
  -OEChem-03252300593D

 42 44  0     1  0  0  0  0  0999 V2000
    0.7809   -0.7175   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -0.6290    0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3355    0.4027   -0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3524   -0.2594    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.4221    1.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0876   -1.9461    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0315   -0.4304   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    1.8871    0.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6764   -0.1057    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -1.5024    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    1.9212    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    2.3316   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -2.6194   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -1.7755    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    0.2359   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    2.7847   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.3402   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.1581    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.3491    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    0.3487    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.6805    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    2.0553    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -0.1496   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.5431    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -1.4394    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -2.1901    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.3752    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    2.3966    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    3.4286   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    1.9915   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -3.5125   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -1.9588   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.9389   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -1.6236    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -2.3771    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -2.3920   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    1.1207   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    0.5231   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.4451   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    2.5238   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    3.8360   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    2.6973   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12302135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
11
13
3
10
16
6
15
14
17
2
8
4
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00BBB73700000001

> <PUBCHEM_MMFF94_ENERGY>
62.6097

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.818

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18187649162366681625
10863032 1 18189341169165097228
10967382 1 18050005785673407187
12423570 1 18198333164008705328
12524768 44 18267297832064500459
12716301 132 18264476291827661233
13140716 1 18123188171389963312
13380535 76 17761205519064615143
144361 1 18196111033955844080
14817 1 18261664904966959287
15490181 8 17474964124998140984
161256 15 18339365291473736072
16945 1 18410851105089404496
19868273 325 18265055910501607167
20511035 2 17902209136352047859
20588541 1 17835237844497082385
20645476 183 17679307360187422698
21501502 16 18337395950315952616
21524375 3 17975405824668427621
22344851 262 17837775891048768531
22802520 49 18341895134669346570
2334 1 17762617691141781937
23388829 49 17118876787580079023
23419403 2 15548471593969639651
23552423 10 17980761863292324719
23559900 14 18054219931224923210
241688 4 18265055919102110857
25 1 17763457314578441701
2748010 2 18267861696624578488
3060560 45 17906425772172062901
430814 3 17533502226950350232
7364860 26 17695075787233071801
7832392 63 18123475140109880067
81228 2 18335125523461362785

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.7
3.02
1.16
0.88
0.84
0.04
-0.65
-0.36
-1.34
-0.65
0.22
-0.14
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.022

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$