15581854
  -OEChem-04192420123D

 29 30  0     0  0  0  0  0  0999 V2000
    2.4666   -0.5358    2.6002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -0.4559    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -2.9551   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -1.3443    1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.3925   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    0.5895    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -0.9689   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    1.4743   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    1.8681    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.3977    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    2.7528   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    2.9497    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -0.4251    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.3112   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.7416    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -0.3643    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.2503   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428   -0.2767   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -1.5657   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -0.8817   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.3354   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    2.0408    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    3.5948   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    3.9449    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -0.2999   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -0.3845    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.1845   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -0.2300   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -3.4562    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15581854

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
38
52
50
57
40
26
23
46
45
49
20
5
64
67
62
70
56
72
47
63
14
32
59
8
4
42
6
43
39
13
71
65
29
18
48
55
51
53
10
66
9
35
24
44
28
61
3
34
33
69
60
2
22
37
7
25
31
15
54
58
27
11
68
12
30
41
21
19
17
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.17
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.08
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 10 13 14 16 17 18 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00EDC29E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.2409

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 11725188515886128947
11582403 64 15898894552688023936
11640471 11 17750523866738372628
12173636 292 17978509737282957405
12363563 72 18267571584811728463
12553582 1 18336825415725158427
12714826 92 18408326592443671011
12788726 201 18260550000672227745
13009979 54 17823683188786355138
13296908 3 18059851766381990558
13538477 17 18188767232658958936
13583140 156 17772726348494193794
13764800 53 18270403767655722125
14115302 16 17969483949446013093
14787075 74 17827354694329424968
15279307 12 17970908856080282683
15669948 3 18261952946975142961
16752209 62 18335411357745606027
16945 1 18339638915361129229
17357779 13 17987782108060490589
1813 80 18198355133162264431
18186145 218 12252171918922378638
18222031 100 18129096908766848847
200 152 17385726927927249722
20645476 183 18045220449303460429
21061003 4 16630529526963309560
21452121 199 18120644984073790149
21639500 275 15936415541735914668
23419403 2 17758354794377605485
23493267 7 18269274560634331802
23557571 272 18201715137469852504
23559900 14 18199743649271571862
23598288 3 18114742634083913635
23598291 2 17459463347498405986
23598294 1 18408605833625996411
2748010 2 18200010963103115849
4921388 177 18199199403320437204
576247 118 18268158715446434659
5902787 121 18265606761716856347
603831 33 17967250931403253770
6049 1 17847058874538152224
621550 5 17488486185479635962
633830 44 14332838387674519568
7615 1 17676478411543324136
77492 1 17749387018991118624
81228 2 18271803471996820681
88987 49 18266447724919146016

> <PUBCHEM_SHAPE_MULTIPOLES>
354.69
6.75
2.62
1.67
3.41
0.58
0.55
-2.39
-0.77
-4.35
0.15
1.78
-0.31
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.22

> <PUBCHEM_SHAPE_VOLUME>
197.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$