6917698
 OpenBabel05082101313D

 61 63  0  0  1  0  0  0  0  0999 V2000
   -4.8915   -2.3055    1.3891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    2.7762    0.9637 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -2.7154   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    2.1911   -0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -3.4025    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.9808   -1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.9344    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -1.1583    0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -0.9777   -1.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -1.3214    1.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4276   -1.5657    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8761   -0.0850    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.3520   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.8999    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    2.0305   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    3.3358   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -2.2303    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    3.2394   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -3.2763   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -1.8999    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -1.2900   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -2.2075    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    2.3363    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.9876   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -1.9054    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -1.2953   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    3.0520   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    1.7695    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -0.3591   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    3.2000   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.9178    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    2.6328    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -2.1957    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -1.7419    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.4125    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.4318    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -0.3744   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.4454   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.6168    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.8807    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    2.1337   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    1.8421   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -0.2388    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    3.6097    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    4.1422   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    4.2144   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    3.0263   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -2.5776   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -4.1658   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -3.5842   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.6813    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -0.5129   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    3.4830   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.2283    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -1.1911   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -0.5315   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.1820   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    0.6207   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -1.0178   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    3.7506   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    1.4789    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  2  0  0  0  0
 28 54  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6917698

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
126
53
68
35
60
93
7
19
118
58
113
66
38
123
77
55
114
36
16
46
112
28
91
63
43
26
97
49
47
71
18
82
128
101
106
119
72
74
40
75
131
95
2
10
25
27
52
15
124
24
81
1
86
17
37
99
129
127
79
20
31
116
11
121
90
13
5
120
70
78
14
56
73
115
92
45
111
100
94
105
8
51
89
12
50
54
67
125
103
21
48
96
33
109
87
29
104
41
3
22
88
32
117
69
83
62
57
6
102
76
42
9
84
30
110
61
23
85
107
65
108
64
80
59
34
39
98
44
130
122

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.3
11 0.28
13 0.27
14 0.27
15 0.27
17 0.54
18 0.28
19 0.28
2 -0.19
20 0.09
21 0.08
22 -0.15
23 0.08
24 -0.15
25 0.18
26 0.1
27 -0.15
28 -0.15
29 0.28
3 -0.56
30 -0.15
31 -0.15
32 0.19
4 -0.36
43 0.37
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.4
6 -0.36
60 0.15
61 0.15
7 -0.81
8 -0.73
9 -0.9

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
1 9 cation
1 9 donor
6 20 21 22 24 25 26 rings
6 23 27 28 30 31 32 rings
6 7 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00698E4200000035

>  <PUBCHEM_MMFF94_ENERGY>
106.9918

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.822

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18342455988810973193
1100329 8 18194126217756833265
11513181 2 18201725058601772526
11578080 2 16197658375051014401
12035759 4 18262513835386928112
12107698 1 18272373087913351254
12156800 1 17911275795118093741
12422481 6 18199771192912581593
12553582 1 18123747822814152521
12788726 201 18268994361142310081
13140716 1 18266732498673171170
1361 2 17686885130292851749
14117953 113 17400915302597017581
15484559 13 17329685645236516285
19930381 70 18192715776367091427
23227448 37 18265053544111725169
238 59 16825842666453861694
2818148 4 18265631900497900782
3027735 51 18340775951991498568
35225 105 17463696376970511148
3524813 1 17535456342744358110
463206 1 18265333902270877369
469060 322 17313384482999660494

>  <PUBCHEM_SHAPE_MULTIPOLES>
614.72
8.37
5.03
1.96
1.8
1.97
0.58
-2.18
-0.55
-0.44
0
0.2
-0.41
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1285.308

>  <PUBCHEM_SHAPE_VOLUME>
349.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
