460612
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    4.6031    3.2685    0.1535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -1.0109    1.9999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    2.2310    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    0.9234   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.1299   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -0.6092    1.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.4003   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -1.2196    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -0.9302   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.2349   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.2139   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.0939    0.7534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3813    0.5244    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.5918   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.2576    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -1.8587   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.5959    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -2.0214    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.0440   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -1.4200   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -2.1460    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363    1.9738   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.3125   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.8365   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -1.8676   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    0.2874    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.4482    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.3307   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    1.0334    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -2.7866   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    0.9703    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    1.5586    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -2.4904    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -2.8190    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197   -1.0445    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.3522    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    2.9578   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  1  0  0  0
 13 15  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 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
460612

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
93
53
104
58
64
10
88
29
61
89
62
84
105
45
76
121
60
17
77
34
4
42
118
82
6
66
67
22
125
91
35
106
74
59
107
39
81
85
65
122
80
63
108
120
69
28
48
46
99
49
26
111
51
47
14
55
90
12
119
78
95
44
68
32
25
86
97
116
103
123
73
30
94
38
13
36
83
117
50
23
18
3
56
41
98
75
7
9
102
71
16
87
40
112
115
31
114
37
92
57
110
43
70
33
15
96
113
27
19
124
8
52
109
21
11
20
101
1
24
72
79
54
100
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 0.37
11 0.37
12 0.33
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.29
18 0.29
19 0.66
2 -0.29
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
35 0.36
36 0.36
37 0.5
4 -0.57
5 -0.84
6 -0.99
7 0.1
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 3 4 19 anion
6 7 9 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0007074400000035

>  <PUBCHEM_MMFF94_ENERGY>
61.3822

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

>  <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18187366489220540203
11543360 7 13326850041492723099
12403259 415 18409457976944850469
12507560 40 18259705609621941791
12644460 14 18408890659289134186
12670546 56 17895187801289468923
12892183 10 18040720302687215115
13583140 156 17967525787935289275
13675066 3 18040156214525229611
14178342 30 17678742477947494474
14251764 38 18339919303532240304
14252887 29 14273464677827754486
14289901 80 17458922542385722251
15239154 128 18411987978674832581
17349148 13 18130786707455837967
18186145 218 17203612592346834443
193927 3 10737549614855704688
20645477 56 18336829796269520909
20645477 70 18343029873788118534
20715895 44 18196931063730697801
21065199 12 18186525427223680531
21452121 103 18413106187023098824
22950370 63 8430309173617959629
23559900 14 17846504716778717254
268830 7 18410289198976774229
34934 24 18199470033747363788
4340502 62 17896042203323277938
5104073 3 18261117357156846897
633830 44 17703247134417743053
7364860 26 18271812337357803094
90127 26 18336840735556368539
9841814 1 18188205404362057970

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.05
10.76
2.63
1.25
4.9
1.51
-0.35
5.23
-2.5
-2.88
0.01
-0.35
-0.36
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
736.943

>  <PUBCHEM_SHAPE_VOLUME>
223.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
