61372345
  -OEChem-04262412133D

 34 35  0     1  0  0  0  0  0999 V2000
   -5.8447    1.0660    0.4024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.3195   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -0.7558   -0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.6876   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.0739   -0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3893    0.6118    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    0.8121    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    0.0273    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -0.7245   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    0.1112   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.2838   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.2096    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    1.0591   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -0.7924    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -2.6542    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    1.4764   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    0.5506    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    0.9085   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -0.1136    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    1.5464    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    1.8734    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.4479    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -0.6255    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.7165   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -0.9285   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -1.5862   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.1205   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.6789   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    1.8382   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -1.5118    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -3.0831   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -2.7785    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -3.2416    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    2.5259   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61372345

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
61
74
21
95
94
82
98
31
64
75
50
27
88
42
5
13
101
91
36
20
40
68
9
37
90
87
86
4
46
26
67
12
15
100
16
89
93
66
72
85
97
53
103
45
59
43
56
17
99
25
51
81
29
84
18
30
77
78
7
19
11
44
92
76
102
52
48
65
28
23
69
55
10
63
60
2
57
6
14
104
71
3
80
33
49
70
83
24
8
38
96
35
58
79
39
32
54
47
73
41
62
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
11 0.12
12 -0.14
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 0.18
2 -0.57
25 0.36
28 0.37
29 0.15
3 -0.9
30 0.15
34 0.15
4 -0.55
5 0.27
8 0.27
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 8 rings
6 11 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03A877B900000001

> <PUBCHEM_MMFF94_ENERGY>
35.4573

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18131630097567591095
11045977 3 18201437004167381584
11089746 13 17632290168656941652
11132069 177 18335140890458514095
117890 112 17989489593499261737
12236239 1 17168147840297440268
12251169 10 18261112980252719429
12507557 5 16415473895887017690
12596602 18 17240771713010146792
12616971 3 17022901285391131806
12633257 1 18261114092649450533
13533116 47 18200314295163244518
13551218 46 17676762059394062210
13668630 136 14201397158236281576
13675066 3 18272370901653554470
13760787 5 16225766345900879366
14251718 22 9223228546677525194
14341114 176 18412829092696856368
15042514 8 18189344618704701291
15375358 24 18201722846756697071
15375462 189 16950554485324629592
15537594 2 17240480304042917690
16988056 13 11298930470384385786
1813 80 16370730288334271670
19050596 39 18113901597661217694
19141452 34 18408041827258605511
19489759 90 18413666916014061475
200 152 16702299049054987023
20279233 1 18202291298521013607
204376 136 16630526254219446550
20645477 56 18410857646693776933
20645477 70 16988287469679810630
21033648 29 17774992518719416210
21065198 57 18342174488296287898
212916 134 18410565172153055187
21618674 25 18202565055689542951
21637258 2 14996288058860782041
22854114 59 17989205962564739958
22959321 60 18130782404288666234
23366157 5 17461729685586939340
23402539 116 18412539921243967189
23503953 91 18261110807162869348
23557571 272 18202006576797076635
23559900 14 18341620295892076678
23622692 88 17967533476100790157
26918003 58 18202282507139501642
2916195 48 18130785629830639993
351380 180 17988922271021148177
351380 3 16732979821716928306
3545911 37 18413110532933819006
4214541 1 18410012151926456566
474 4 14908183075150633860
5104073 3 18115598178521111401
5385378 56 18191874423018772571
542803 24 17530969089936336174
573450 72 18113615720063687603
5924683 9 18200587137377126759

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
12.72
1.69
0.93
5.79
0.84
-0.11
-2.98
-3.11
-1.8
-0.16
0.75
-0.11
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.607

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$