2386059
  -OEChem-10101914443D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.6430   -3.7919    0.5384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -1.0930    0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -0.6080   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    0.6991   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    1.4092   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.0420   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.7349   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    2.7408   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    1.4120    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.2797   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.7494   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    3.4179    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    2.7536    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -1.8942    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.1350    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -1.1868    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.4165   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -2.8239   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.4358   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -0.0059   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    3.2700   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.9749    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.8666   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    1.7795   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    4.4624    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.0540   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    3.2823    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -2.9254    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.6855    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163   -1.6656    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -2.8558   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.2463   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2386059

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 0.35
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
4 0.29
5 -0.14
6 -0.14
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
0024688B00000001

> <PUBCHEM_MMFF94_ENERGY>
53.0687

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988062423311660712
11265709 11 18340485681248585927
11370993 70 17907852907957174840
114674 6 16892863406162531691
11578080 2 17968922201767814428
12251169 10 18193838137669112540
12382932 28 18341334370907318796
12506688 2 18191585469797156471
12553582 1 18268159814815982151
12633257 1 18059577919193657112
12788726 201 18340219547889703777
13004483 165 18340187653299384159
13032168 30 18188205502776923850
13140716 1 18051701232745940643
13764800 53 17202761484537579200
14022347 108 17980238367324988967
14081887 123 18341597253133979962
14178342 30 18265321812533577098
14787075 74 17832989721555380004
15375462 189 18191314981494514487
16945 1 18194690254521733532
20361792 2 16299247700196538972
20442098 301 18264209123745520826
20510252 161 18271807856936591625
21421861 104 18120955037921222137
21452121 199 18052526961583037449
21452121 71 18192155012620270820
21650355 55 18412257324595411921
21731228 192 17909271273635671329
23184049 29 18339929336701684285
23388829 49 18336832008251589860
23419403 2 17904163221764910156
23557571 272 18272939319137182332
23598294 1 18339088094289532144
23728640 28 18265895761449824715
257057 1 18267296711114998453
2748010 2 16820530341537864517
33824 294 16754661413533300759
392239 28 18123745615870895368
43471831 8 17761500188333937297
58807428 26 17980494355928965281
5902787 121 18123192561004951015
6992083 37 18043538204971041932
7097593 13 18047185255381473826
7364860 26 17691686010196434767
7471813 234 17698146693319207695
81228 2 18200327549642848957
9709674 26 18128251182192146166

> <PUBCHEM_SHAPE_MULTIPOLES>
361.45
6.08
4.35
1
4.73
0.86
0.09
2.75
-1.53
-4.08
-0.83
0.11
-0.09
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.715

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$