11576
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -0.2895    1.3239    0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.3219   -1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -0.0787    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.4435   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -0.1452   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    0.7635    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.4574    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.8638   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.5216   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -0.2618    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -1.6513   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -0.2780   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.3627   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.3188   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    0.5666    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    1.5043    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.1174    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -2.1554    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.3078    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -1.9325    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.6718    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    1.2479   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -2.3566    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.6970   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.9469    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11576

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
11 0.06
2 -0.57
3 -0.57
6 0.28
8 0.12
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
1 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00002D380000006A

>  <PUBCHEM_MMFF94_ENERGY>
21.6457

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16988563489710509441
11769659 78 18113334241055662787
12932764 1 17095521768957728005
13705890 14 17676770967245546989
14251710 61 18334587832021016923
14252887 29 17917721196699506846
14350558 41 18260556644686122823
177051 138 18412829070631124071
18186145 218 11025800881390318460
20201158 50 18333452036393232979
20281407 28 18410580591185724777
20653085 51 10015566338009889182
20711983 171 9583529693832090947
21119208 17 11530481112523167850
21293036 1 12757153489171189237
21501925 9 18411980273550820277
22485316 2 17603860092123390682
23402539 116 14707196696094874934
57812782 119 18333730221567075223
9882013 296 17346597490943207235

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.8
1.39
0.92
1.29
0.44
-0.05
2.42
1.3
0.07
0.09
0
0.02
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.077

>  <PUBCHEM_SHAPE_VOLUME>
130

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
