61024
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.1763   -0.8608   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -0.4585    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -1.6421   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -0.3280   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -1.5732    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.8628   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -1.2541   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    0.6611    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.1425    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    1.8574    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    1.1582   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -0.1274    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.9898   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717    0.8573   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -1.9562   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -2.4286   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.1002   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.4610   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.8449    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -2.5476    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    1.0538    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    1.7601   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.3093   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.0238   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -0.2223    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.5011   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.3571    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -2.0912    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    1.6926    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    2.7681    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    2.0219    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.7169    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    2.9816   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    1.5250   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    2.1265    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    1.7831   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    0.2230   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.3331   -2.1838 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  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  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61024

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
12 0.66
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
3 11 13 14 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE6000000045

>  <PUBCHEM_MMFF94_ENERGY>
16.6296

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18040999522658272557
11543360 7 15841550790613663430
11715629 250 18411422803981105958
12006461 19 7853581214366843150
12596602 18 16733262460783328624
12670546 177 17274812575720305333
14123255 352 18337665416991663844
18186145 218 18200609028804036486
193927 3 8935003698074805406
19782 4 18408878551375334892
20645477 56 18411709806475445746
20871999 31 13901908920707521263
23557571 272 18189921793136054815
23559900 14 17823423699436352774
328317 168 18201710786736501548
548570 60 18410007736958864028
633830 44 17346054276312101359
94968 8 9151179749133474572

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.88
2.06
1.32
2.62
0.32
-0.03
5.14
0.79
1
0.16
-0.36
0.11
1.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.416

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
