61040
 OpenBabel05082101303D

 31 30  0  0  1  0  0  0  0  0999 V2000
    2.2233   -0.4732   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.1488    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.4336   -0.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0264   -0.2042   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.5282    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    1.7327   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.5576    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.2069    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.0447    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    1.4007    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -0.8136    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.9558   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.7172   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -0.2411   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -1.2504    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.5642    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.5915    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    1.5731   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    2.5325   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    2.0839   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -0.1142    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -0.9581    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    1.3874    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    2.1096    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -1.3832   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -0.1305    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -1.5215    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    1.7715   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.3972   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    0.4734   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -2.3155   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  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
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61040

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.3
11 0.14
12 0.14
13 0.66
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
3 0.42
31 0.06
5 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 9 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE7000000022

>  <PUBCHEM_MMFF94_ENERGY>
32.767

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18334571309534458749
12616999 72 18115886233207942471
12725867 57 18260832549327666580
12932764 1 18060144232348907685
13296908 3 18411700967912311297
13705890 14 18334579022968830379
170605 34 17060058211162488896
18186145 218 18336268947003292179
20279233 1 18335137609493864099
20645477 70 17989485191437215423
20653091 64 17845945017877746424
20671657 53 18197788712600980710
21524375 3 16987144140774893480
21730867 7 18202281420111894456
22169311 21 18411694383706451443
22485316 2 18060136574875841015
23402539 116 17677877089492616863
23526113 38 17678195822725506418
23557571 272 18334565859353322561
3248919 1 18187090576453461041
57812782 119 18040713688790779565
581208 293 18409731802421198475
7364860 26 17846502521723173134
74978 22 15285649819239054249
8030462 33 18129399175315846113
81539 233 18201713007387613536

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.97
1.71
1.26
7.63
0.54
-0.04
0.42
0.6
-1.55
-0.21
-0.56
-0.37
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.836

>  <PUBCHEM_SHAPE_VOLUME>
156.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
