12146897
  -OEChem-09042105333D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.1184   -0.3905   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    1.8912    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.7547   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -0.5204    0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -2.8448   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    3.1532    0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.7444    0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    0.3116   -0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.8036    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.3724   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.8155   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.6806   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    2.0840    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    0.7620    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.6001   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.0112    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -0.4674   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394   -1.6460   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.4798    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    1.7126   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -0.6077    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.5848   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.4247   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -2.8070   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    2.9501    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.2931    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    2.6222   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    2.3944   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    2.6774    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.4992   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.3866    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417   -2.6825   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    1.1203   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -2.4869   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -3.1519   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -3.6375    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12146897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
6
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.03
13 0.47
14 0.08
15 0.08
16 -0.14
17 0.08
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 0.08
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.57
7 -0.36
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
6 1 9 10 11 13 16 rings
6 12 19 20 21 22 23 rings
6 9 10 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
252

> <PUBCHEM_CONFORMER_ID>
00B958D100000002

> <PUBCHEM_MMFF94_ENERGY>
82.2933

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.867

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16911412056276397856
10411042 1 18124032601507125383
10595046 47 18336548313003646788
10616163 171 18411984693373160182
11045515 52 18040994076935881117
11756154 67 17762059840143807534
12107183 9 17905044751392025520
12236239 1 18040998448858575301
12553582 1 18196924685361060014
12633257 1 17917725603467932217
12788726 201 18272940396741821144
13140716 1 18342178916613623529
13167823 11 18335420166654659626
13288520 33 18341052994809730117
13533116 47 18411698781605341050
13551218 46 18412264999886696575
13583140 156 17774984783863266736
13862211 1 18341327868933429247
14341114 176 18410296874336338374
14420673 8 18051415067966331038
14790565 3 18196660584134340449
15042514 8 18410577271534642777
15196674 1 18410011013744298890
15250474 111 18336256882335279914
17492 89 18410012122353042954
17804303 29 18271806856198928353
17857418 61 18409725175444851370
1813 80 17240486883969478630
18681886 176 18340205297868951008
200 152 18408039628082375488
20281475 54 18410007758317512968
21267235 1 18337399330555408851
22950370 63 18338238275170594211
2297311 6 18272663354408684556
23402539 116 18272085028720081669
23557571 272 18059863844067877900
23559900 14 18341606044927279544
239999 70 18202008763721238852
3004659 81 18333449825059932342
335352 9 18338797810799400605
338550 245 18335425621479617942
350125 39 18410012091771008409
3545911 37 18409167723287108172
4073 2 18041285473449952106
4214541 1 18410292506022535828
5104073 3 18412826880345516464
5309563 4 17183352153507369962
559249 180 18335133133752878186
633830 44 16877948230357495840
67856867 119 18334856173536485900
7164475 11 18407758136342663700
77779 3 18408886252251787476
7970288 3 18124591148697536543
9709674 26 18335146401323879290

> <PUBCHEM_SHAPE_MULTIPOLES>
446.95
12.25
3.06
0.67
6.16
0.75
0
3.95
0.04
-0.82
0.06
0.27
-0.01
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.01

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$