24433
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.0430    0.6483    0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.6481    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    2.0789    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.1242   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.1339    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.9363   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -1.3320   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.3431    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.5460    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    0.9315    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -1.4668   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    1.0896   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.3085   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.0304   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.9465    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    1.3996   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.3539    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.0397    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    1.8811   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    0.1874   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -1.5507   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -1.1815   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -2.2289    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -2.4706   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    2.0796    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -2.1804   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    0.0926   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.0259    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    2.9866    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24433

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
6 0.28
8 0.09
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00005F7100000078

>  <PUBCHEM_MMFF94_ENERGY>
60.8408

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409158913823978427
10608611 8 18411415107373396072
10922523 26 18343022164400683638
11132069 177 18410568496193926464
12032990 46 18410016567300711859
12932764 1 17417808495746058628
13380535 76 18409729551853404907
14144814 61 18408323293734733986
14325111 11 18409730685766631244
14614273 12 18261387819858509213
15196674 1 18410575097547987308
15442244 35 18193274088119557114
15536298 74 18413388726856267206
16945 1 18339356487381285081
18186145 218 17749104508716429430
200 152 18201992244749361215
20645476 183 17751377285271857510
20645477 70 18342459231727696142
21267235 1 18409739451610538915
23402539 116 18272079500638235773
23463225 33 18335420175228704956
23559900 14 18343017796819954424
2748010 2 17617653706465696243
5104073 3 18410575093274113488
57812782 119 18273213097384857396
69090 78 18273491282095100038
7364860 26 18197779907965776022
9709674 26 18411142463145105022

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.27
1.79
0.69
2.93
0.06
-0.03
-0.9
-0.2
-0.12
-0.03
0.21
0.02
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.031

>  <PUBCHEM_SHAPE_VOLUME>
156

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
