282529
  -OEChem-05082414263D

 36 38  0     1  0  0  0  0  0999 V2000
   -2.7275   -1.1666    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    2.6413    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    0.0072   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    0.6099    0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6136   -0.6954   -0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0228   -1.9769    0.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0361    1.3156    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.3964   -0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3283   -0.8303    0.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5131   -2.0532    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    1.4275   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -0.6511   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.4725    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    1.0017   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -3.2595   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    0.5552   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.0631   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    2.2687   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -0.6049   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.0088    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    2.0177   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    1.9488    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    0.0825   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -0.6236    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -2.2860   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.9206    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -1.4924   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0885    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -0.0261    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    1.4594    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -3.2688   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -3.3635   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -4.1478   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    0.8543   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    3.0470   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    2.5646   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
282529

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 0.49
12 -0.29
14 -0.12
16 -0.14
17 0.71
18 -0.3
2 -0.57
27 0.15
3 -0.57
34 0.15
35 0.15
36 0.15
4 0.06
5 0.14
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 8 9 14 17 rings
5 4 5 11 12 16 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00044FA100000001

> <PUBCHEM_MMFF94_ENERGY>
57.1154

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335133254412895717
10608611 8 18408321060283467157
10967382 1 18410294704913584830
10980938 120 18412544271450089427
11471102 20 18412265021229294118
12173636 292 18337669848807167557
12592029 89 18408044000617539642
12730499 353 18409739465028151987
12932764 1 17703494537566775741
13134695 92 17414692299166957792
13140716 1 18338514278121710106
13380535 76 18335420179270821994
13464514 151 18265623069733825668
13897977 150 18409166571797847669
14251745 187 18341612680361237570
14648413 74 18336265622123709073
14817 1 9492880955854510266
15196674 1 18337392625826577823
15219456 202 18336547105996289959
15309172 13 18339088197648283195
15375462 6 18409168788132964757
15442244 35 17979920406300301113
15775835 57 18272936058893248255
16945 1 18340779143457927114
1813 80 16372675251842868930
18186145 218 18272664449656863368
19049666 15 18337112237761429529
19591789 44 18339646744933704542
20510252 161 18268996564729116609
20645477 70 18272087154655131279
21501502 16 18265332798785457451
21524375 3 18334012808924835546
221490 88 18264780865086079447
2334 1 18051132797961078594
23402539 116 18340197613528744028
23419403 2 12846867788030921991
23493267 7 17821454559841066546
23526113 38 17988936595190585442
23559900 14 18338792312713363964
238 59 18048564124218963605
25 1 18410014299563098454
2748010 2 18122353633601426118
2871803 45 18410289216414918175
3060560 45 18410009953219725540
3323516 105 18339370664477732606
335352 9 17977103453046121615
495365 180 17914307148844981985
5104073 3 18263366906734612817
5262128 65 17701277831704117238
528886 8 18410292544856297282
53812653 166 18413670214274826690
58051976 378 18411415120263404093
69090 78 18342174513812968671
7364860 26 18339361851379135190
7832392 63 17835519319573948369
81228 2 17333918150517109866
9709674 26 18336551525623587263

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.18
2.77
0.93
4.19
0.96
0.37
-1.61
-0.94
-1.28
-0.26
-0.39
-0.11
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.256

> <PUBCHEM_SHAPE_VOLUME>
195

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$