12242463
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.3931   -1.0104   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.3421    0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.6778   -0.8150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0106   -0.9477    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.7404   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.7527   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    1.7557   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.0572    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    1.1940    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -0.8982    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.0969    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    0.5193   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.5737    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -1.3619   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -0.3146    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -1.9776    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    1.0284   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    0.7790   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    0.2834   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.3975   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.1551    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    2.6140   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -0.4167    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -2.0911    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    1.0222    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.9420    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126   -1.1745    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.6015   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.7960   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    0.5253   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    2.5370    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    1.7152    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263    1.3022    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  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 14  1  6  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12242463

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 4 6 8 10 12 hydrophobe
6 1 3 5 7 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00BACE1F00000045

>  <PUBCHEM_MMFF94_ENERGY>
13.9827

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17749108902346537110
12162725 195 18410296947429812789
124424 183 18186235139031957647
13705890 14 7925641003001132082
13922767 16 18411698794152476810
14004511 7 18334014982462883659
14252887 29 14779261999636009482
15239191 94 11386367062845935945
17041 49 18114184141910913117
17802600 8 18335698347776654157
17834072 14 18131069316166739073
18186145 218 17560539347064140639
18342897 14 18261110781445670038
18511873 20 18186518825695312266
18915474 69 9439398038746289625
19107657 47 17240195552211660711
20233049 118 17988920072129638464
20339313 130 14490476382559589390
20442098 301 11097860730798013665
20645477 56 18343027666744302459
20671657 1 17678751252053808844
20871999 31 11240001118970921659
22169311 14 17968095360575443243
22485316 2 8935008066156876147
23402539 116 17417802937863348213
23532345 12 18260548956678754359
23557571 272 17346600790026638723
2871803 45 10087634871730667545
328317 168 13542458799984997834
351380 180 18342170068854126493
42 15 18040152929017647107
548570 60 18201434766510642737
58051976 378 10807932656715454323
94968 8 8430314632315722765

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.22
1.6
1.01
4.57
0.54
0.14
1.12
-1.83
0.45
-0.11
-0.25
0.13
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.193

>  <PUBCHEM_SHAPE_VOLUME>
155.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
