131751164
  -OEChem-03242314043D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.5321    2.5341   -0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    0.7817    1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    0.3621   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.6088    0.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6801    1.1504   -1.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5610    1.5422    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.4259    0.9153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    0.5616   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    1.7652    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -1.0042    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700   -0.9694   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -1.6221   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.8914   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.4653    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.7573    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.1386    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -1.6449    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.5161   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    0.8013   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    2.5093    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    1.4562   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.4151    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    0.8257   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    0.9709   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.8278    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    2.5202    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    2.0923    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -1.6597    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.3651   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -1.3856   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885   -2.6398   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.0768   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -2.1408    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.6966    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   -1.9926    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -2.3815    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -2.2610   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -1.3033   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751164

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
23
39
7
24
32
37
38
21
19
8
13
26
22
34
16
33
35
29
1
36
9
20
17
27
31
28
30
4
15
2
12
11
18
6
25
14
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.3
10 0.14
11 0.14
12 0.14
13 -0.12
14 -0.28
15 -0.29
16 0.71
17 0.14
18 -0.3
19 0.1
2 -0.43
3 -0.57
33 0.15
37 0.15
38 0.15
4 -0.04
5 -0.05
6 0.09
7 0.28
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 2 7 10 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DA5CFC00000003

> <PUBCHEM_MMFF94_ENERGY>
38.7994

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18259981548354159797
10759866 29 17895187801584939594
11132069 177 18127960004878850584
11640471 11 16443622389742446044
121448 382 17603588538695259594
13027679 85 18341330110684844105
13140716 1 17981323709797769594
13764800 53 18187364294608549607
14251745 187 18342168943129479434
14614273 12 18189047616671681055
14817 1 16740805136150545605
15775835 57 17823126852544375236
16945 1 18187916279478588291
17357779 13 18339913922396472447
17844478 74 18410578413326277275
19049666 15 18339362946580088310
20510252 161 18334859428419777651
20871999 31 18115007655183488013
21501502 16 18199750250235450602
22721475 48 18412261778528953041
22802520 49 18199194988015188854
2334 1 18340765944944389722
23402539 116 18339067289795309782
23493267 7 17895182312141916939
23557571 272 18339084890318159142
23559900 14 18338227160296586850
2748010 2 18412537700044313222
353137 74 18335978701123270355
81228 2 18335433360588419411
8809292 202 18337386041636574570

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.08
2.39
1.37
3.44
0.48
-0.05
-1.43
-0.33
-1.31
0.02
-0.57
0
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.363

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$