7888
 OpenBabel05082101303D

 32 31  0  0  1  0  0  0  0  0999 V2000
    2.9539   -0.0645   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.5565   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    0.3463    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    1.3290    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    0.5973    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    1.0845    0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9666   -0.2901   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -0.3362    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.2792   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    0.0680    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.7805    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.6765    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -0.6814    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4426   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    2.3549    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    1.2628    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    0.4729    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    1.6486    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    1.8130    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.4698    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -1.1005    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.4880   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    1.2771   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.2417   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.1110    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    1.1221    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.5158   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.1044   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -2.0264    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -2.3845   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.8771   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -0.0600    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7888

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.45
2 -0.57
31 0.4
32 0.06
7 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 9 hydrophobe
3 7 10 11 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00001ED00000001A

>  <PUBCHEM_MMFF94_ENERGY>
19.8869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 16588031190684002788
12251169 10 14548736222576501753
12932764 1 17677054525329174552
13296908 3 18200876184322573072
14252887 29 17346325903318750506
15239191 94 18343586230829447195
15375462 189 16845566513634211666
177051 138 18411984633095671522
18522851 268 17895475825801071614
19107657 162 17846785070008970398
19107657 46 18343865511104347335
200 152 17167577198105058013
20201158 50 18335706052293927147
20279233 1 18340482279434072840
20281407 28 18412266142542773585
20281475 54 18341618083419403681
20645464 45 10807935985663456721
20645477 56 17896316922258812149
20645477 70 16629115447652034884
20671657 53 17240483641179713501
20871999 31 17968088712403990485
21119208 17 16008744727656414771
22169311 21 18264199232293419768
22485316 2 18342457032503499593
22959321 105 18334853888085999948
23402539 116 17167857543579378892
23557571 272 17968088699144821484
2871803 45 18334009488783370507
58051976 378 18041286547091444878

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.29
1.53
1.03
0.27
0.35
0.28
3.16
0.38
-0.76
0.07
0.02
-0.21
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.532

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
