6992930
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    3.5020    1.6544    0.4930 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -2.2200    1.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.3443    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    1.8368   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -2.2611   -1.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -0.0795    0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.6960   -0.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440   -0.4503   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    0.1893    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.3905    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.4688    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    2.6425   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.9611   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -2.4532    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -0.7774   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    0.2613   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    0.4926    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.5249    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.5818   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -3.0722   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    0.5343   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.3174    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.2734    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    2.6005    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    2.3235   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    3.6852   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907    0.6824   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6992930

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
57
16
56
61
133
84
112
27
19
116
135
75
107
97
79
42
109
127
131
74
12
50
139
36
24
6
121
100
15
77
83
111
3
46
132
114
54
140
91
134
37
8
137
71
17
53
51
108
38
105
89
106
40
67
20
13
115
22
94
101
118
90
129
39
5
130
60
11
98
26
99
76
9
125
104
124
47
41
31
138
55
73
113
142
35
141
126
45
30
72
87
63
82
48
2
64
52
4
66
69
68
78
70
18
33
110
96
81
128
59
88
119
62
92
120
10
29
103
65
44
117
143
7
86
21
95
58
93
123
34
102
25
14
85
49
136
80
122
23
28
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.57
11 0.36
12 0.23
13 0.66
19 0.36
2 -0.57
20 0.36
21 0.37
27 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.73
7 0.33
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 13 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
006AB42200000039

>  <PUBCHEM_MMFF94_ENERGY>
24.0718

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18410292527587043152
12932764 1 17828214198995052851
13380535 76 18410855503241397704
13618510 140 18410577309773305488
18186145 218 18341899532700221953
20231682 184 18413384336993379062
20671657 53 17341826516717279118
21028194 46 18412263943319057912
21296965 12 18269560614204552450
21524375 3 18339919411179858864
21947302 44 18340210695751084258
220403 375 18410572924627098378
23211744 41 18408045091307078451
2748010 2 18198643188113047542
58051976 378 18410567380072070109
6333272 397 18334293188637198881
7832392 63 17339011732542759760
8050 44 18335414621810052701

>  <PUBCHEM_SHAPE_MULTIPOLES>
243.81
5.49
2.79
1.1
1.33
0.29
-0.14
-4.45
0.28
-0.76
-0.71
-0.05
0.4
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.714

>  <PUBCHEM_SHAPE_VOLUME>
155.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
