188323
  -OEChem-12171809313D

 37 39  0     0  0  0  0  0  0999 V2000
    0.5576    0.5862   -0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -0.2181   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    2.3361   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -2.3932   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -3.2563   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    0.9640    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.9527   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.3363   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -1.1475   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4922   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -2.0990   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    1.4407   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.0410   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.2504   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.7773   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.1107    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.0511   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    0.0905    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    0.4116   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    0.4512    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    0.6118    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522    0.3380    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    3.6198   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    2.4170   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.6018    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -0.1004   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.0300    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    0.5355   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.6044    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -3.0756   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579    0.4170    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -0.3240    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483    1.3174    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    3.7938    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    4.3651   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    3.7767   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.0607    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.05
11 0.47
12 -0.15
13 0.08
14 0.08
15 -0.14
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.45
37 0.45
4 -0.53
5 -0.57
6 -0.53
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0002DFA300000005

> <PUBCHEM_MMFF94_ENERGY>
91.0679

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269816741012237858
10411042 1 17834113426534155983
10498660 4 18341894030963563056
10670039 82 18261967236838006028
12107183 9 17829033326546823466
12173636 292 18411132507141524175
12236239 1 17749384910637059794
12390115 104 18200324203953438081
12403259 118 17749392524738973884
12403259 415 18269843033942160644
12403814 3 17458057166531053421
12596602 18 17095242531411059233
12788726 201 17463149164194916658
12838862 33 18337938044562533173
12916748 109 18409735053684989820
12969540 114 17203599376632218676
13140716 1 18264492969828950675
13540713 4 18047483227670336255
14251764 75 17838625453082553569
14508225 48 17911222134277265207
15042514 8 18264492965323772651
15196674 1 18338234847427963319
15483637 11 11565388996278196240
20510252 161 18271526386708691401
20645477 56 18272370888346763266
20645477 70 16702314416949191182
21033648 29 17631721781860389256
21033650 10 18191893179003881980
21279426 13 18199753531848791486
22122407 14 15936416619340586717
22224240 67 18412550916576782683
23366157 5 17826235081880742011
23402539 116 18340762745019824126
23557571 272 18271816695979611780
23559900 14 18272656702095030982
283562 15 18411698760678884025
2916195 48 18273207613002167208
34797466 226 17988091079608286316
350125 39 18409731772546877113
3545911 37 18343304760479720900
469060 322 18338255790364317305
495365 180 17418085504347691302
5104073 3 18191310373231704153
5486654 2 18411699894344697111
59755656 520 18410288125472710622
7064713 232 18261956250042812604
7808743 9 18410008810653371232
9981440 41 18261678086517490395

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
12.86
2.67
0.91
10.67
0.23
0.08
5.77
1.24
-3.74
-0.19
0.92
0.1
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.184

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$