12314983
  -OEChem-04262411363D

 35 37  0     1  0  0  0  0  0999 V2000
    0.8634    0.5359   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -2.8834    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    2.4082   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.2161    2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -0.0595   -2.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    0.9737    0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.6412   -0.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4492   -1.7368    0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9035   -2.1338    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -0.9249    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.2084   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.3199   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -1.0402    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.3319   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    0.3109    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.4401   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    0.0767    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.3172   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.7088    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    0.0661   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.5864    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -1.0186   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.3884    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -2.7708   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.7348    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -2.0020    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.7376   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    0.4192    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.4063   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -3.5591    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -0.0275    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    3.1812   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.2251    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -0.4372   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    0.8154   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12314983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 0.08
21 0.08
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.4
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.42
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 12 rings
6 10 12 13 16 17 18 rings
6 11 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
33

> <PUBCHEM_CONFORMER_ID>
00BBE96700000001

> <PUBCHEM_MMFF94_ENERGY>
59.8604

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17615403667542253698
11089746 13 17989205984646673320
11471102 20 18335134281121062910
11543360 7 16558750152417141132
11796584 16 15339124498715721270
12236239 1 18131348579609565455
12390115 104 18047207507839370332
12403259 415 17748825181123055927
12616971 3 18343016649356694167
12644460 14 18113896018889422042
13140716 1 18261110816291121234
13583140 156 16588015844744716176
13631057 29 18196644323356256063
13675066 3 17022904557971484338
14251757 5 17842822593765865951
14386348 63 17095528361637256995
14739800 52 17488723680508259840
14848178 96 18196368337458584200
15196674 1 18335420214163264746
15342168 16 18334864934509634052
15375358 24 17385718080336545343
16988056 13 14747224086171311849
1813 80 17695917626878585990
18186145 218 18409452475186663814
200 152 18342449331806479391
20300324 65 17418372519335964789
204376 136 18334015007847864362
20645477 70 18115300081931332802
21033648 144 18337664326006524740
21033648 29 17604137186297211572
21033650 10 17058960825796823016
21065201 7 15913325771424222870
22079108 93 18410862096258985291
22854114 59 18113621174677233307
2297311 6 15841553002965049453
231179 274 17821722828130964694
23184049 59 18186524306469155876
23366157 5 17415014447700850823
23402539 116 17418366987080497149
23402655 69 18343016731409394558
23559900 14 18341050805204415182
3268164 11 16415470528822931557
335352 9 18407760336025120478
34797466 226 15339115783969010552
350125 39 17974297817252377250
4340502 62 18262532420485559891
474 4 18412547591501857986
5104073 3 18188203334198040056
6034566 193 17680724906002394132
633830 44 18271538497957277254
77492 1 18059851714974427147
8272917 22 18339361842567602678
9981440 41 17052147375314194056

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.98
1.99
1.3
0.57
0.72
-0.08
-5.62
0.75
2.08
-0.28
-2.27
-0.25
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.826

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$