9316
 OpenBabel05082101303D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -2.8877    1.6346   -1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    2.8472    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.3223    1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -2.0845    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.0394    2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -3.4783    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    0.7212    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.4394   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.9937    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -2.7129   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.9423    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -1.6619   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -0.9316   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2046   -2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.3768   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    1.5113   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    2.4656   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    1.0175   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    1.3825    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.8822    2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113   -0.3879    2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.1728    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -1.9369    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.2027    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -1.4897    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -0.0994    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.6718    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -3.9719    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -4.0890    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.6619    2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.0938    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -3.0313   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -4.4734   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788    1.4678    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    0.0653    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -3.0823   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.2830   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.5402   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.6255   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.9662   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -0.3785   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    2.0336   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    2.2422   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.9295   -3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    2.6920   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    3.3902   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    0.3369   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    2.0589    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    0.6883    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.6636    3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.2211    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -0.7238    3.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -1.1975    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  3  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  3  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  3  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9316

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.14
36 0.15
37 0.15
40 0.15
41 0.15
47 0.15
48 0.15
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 21 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000246400000038

>  <PUBCHEM_MMFF94_ENERGY>
8.6395

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11273773 118 17129583712460373264
11725454 13 17988658379872863830
12156800 1 16552780894962660055
12539773 59 17319018630258908498
13422730 73 16056604218514521834
13947920 24 14617098504610814290
14251757 17 13038031452453083432
14251764 3 18201165360144029496
15403338 16 16519088685012863571
20429585 67 15266769052964551551
21095088 737 13470116480160151330
23598288 3 17386870463101451449
238 59 16127832780811441018
3187 122 17554345982479920987
3493558 16 17981849065507375430
35225 105 18337951298092851012
3524813 1 17404364685263602647
445580 2 17753604638321766478
469060 322 16341440582279951093
4742675 86 12821873071913392962
484985 159 14346609684375296680
539174 4 16516824738884179698

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
7.27
3.85
3.79
7.07
2.53
0.36
-6.01
-4.68
-3.33
0.54
1.56
0.21
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
786.247

>  <PUBCHEM_SHAPE_VOLUME>
260.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
