20111736
  -OEChem-05042422043D

 44 44  0     0  0  0  0  0  0999 V2000
   -0.4211   -5.2455    0.0052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    1.2385    0.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    1.9194    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    1.7983   -2.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    0.7824   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.2448    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    1.4502    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.7514   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.7466   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.2631   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    1.3441   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.4119    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -1.4808   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    2.6152    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    0.3731    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.0683    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    2.2485   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.8017    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -2.8706   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -3.5310   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.9330    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.3429    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.5325    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.0894    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    1.0239   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.3498    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    0.2027   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    1.7279   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.8699    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -1.0159   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    3.2994    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    2.7045   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    2.9812    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.6447    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    0.7311    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    0.3250   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.8691    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    0.1078    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087    1.5707    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    2.9423   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834    2.7562    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    1.3577   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -3.3031    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -3.4266   -2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20111736

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 0.36
12 -0.15
13 -0.15
14 0.27
15 0.27
16 0.27
17 0.27
18 -0.15
19 -0.15
2 -0.81
20 0.18
29 0.15
3 -0.81
30 0.15
4 -0.56
43 0.15
44 0.15
5 0.34
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 3 cation
1 4 acceptor
6 8 12 13 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0132E17800000001

> <PUBCHEM_MMFF94_ENERGY>
52.9188

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17604441819653153916
10764073 3 17388808682926227834
11578080 2 16909521926699208964
12293681 4 17981037841201799671
12532896 13 18341891909185850188
12549972 3 17559379457260586232
12788726 201 17981304992013938114
13004483 165 17622152890629706074
13052359 8 18340203110860016483
14178342 30 18267045915622979153
14863182 85 18264511536856714877
14866123 147 18411693322802758514
14943834 7 17537454185300025212
15906896 17 18269551822163962966
1813 80 11170199687711142153
18915476 22 17975394838131808253
20197701 30 18411975854024328033
204376 136 18413390929916456169
21524375 3 18272928297782167640
21731228 192 18411427227897563353
23419403 2 16983548655577578807
23558518 356 18055335096963949121
23598288 3 17900280876567207816
298252 57 16487247768543611228
59755656 520 18412534414916941708
6138700 20 17981894034658664686
633830 44 17916875620629027309
7364860 26 18053103917614793001
77188 2 17114377602957497275
81228 2 17905023082907606928
81539 233 18338515214551330221

> <PUBCHEM_SHAPE_MULTIPOLES>
398.52
6.69
5.3
1.55
2.7
9.17
0.68
-9.1
-2.82
-2
0.18
-0.4
-0.35
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.341

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$