89723
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
    5.2100    0.4967    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.0017    0.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.7832    0.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2349   -1.1780   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -0.0379    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.2133   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.2565    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.5058   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.5583   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    0.2214   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196   -0.4216   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    1.6915    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -1.7133   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -1.5412   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.0264    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.3534    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.7778   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.1963   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    1.1551   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.8207    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -0.7567    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.4612    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -1.5634   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    1.2947   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    0.0563   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -1.4905   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -0.3160    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    1.8666    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    2.2315   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    2.1282    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.0210    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  2  3  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89723

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
88
130
60
47
95
56
123
100
29
70
51
137
147
119
81
143
111
94
44
115
126
12
28
133
141
149
134
35
66
125
3
41
121
150
101
90
40
118
80
23
146
131
14
96
52
142
128
49
127
139
63
57
114
36
138
108
145
124
50
33
46
129
75
86
31
69
68
109
7
45
93
76
106
77
140
17
120
58
55
34
65
71
5
72
104
67
98
37
9
39
103
122
13
83
79
48
84
110
102
43
136
107
30
148
18
64
53
25
135
117
32
78
24
144
62
85
6
113
132
73
91
21
105
10
8
74
11
116
20
22
27
97
26
38
61
99
2
82
15
42
19
54
89
92
59
87
16
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.34
10 -0.28
11 0.14
12 0.14
2 -0.51
23 0.15
24 0.06
31 0.4
5 0.14
6 0.06
8 -0.29
9 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 anion
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00015E7B00000058

>  <PUBCHEM_MMFF94_ENERGY>
19.7195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16702018724844837423
114248 4 16486975106876182375
124424 183 13118002214939487551
12815109 37 9511464415923616423
12932764 1 17418083292323132079
14123238 8 16702303464112594751
14251718 22 17346313830149870407
14252887 29 14707205479160421136
14350574 20 15985099756356211903
15242433 33 11167946852815431093
17802600 8 18259982686853166301
17834076 25 18273216413526851932
20233049 118 18343299258342148664
20645477 70 16128389133726660558
20828058 44 11602823497268448041
20871999 31 16558738036604563101
21119208 17 13902189287714505879
21256008 61 13470688152844101386
21293036 1 16917352532331399391
22485316 2 9727634990371397661
23402539 116 18202558484368227900
23402655 69 14548744967208875323
23557571 272 17703792518356096809
265663 24 17967813863970980122
26918003 58 13984379981030179045
2916195 48 18131061667067433248
42 15 12107786306809959333
42788 4 18342458149210794684
58051976 378 18413673521916895431

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.1
10.3
1.12
0.94
0.41
0.23
-0.16
2.51
0.1
0.8
-0.03
-0.53
0
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.947

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
