12729
 OpenBabel05082101303D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.2017    0.3635   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.2994   -1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -1.4914    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.5248    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -1.0609    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -0.9404    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -2.0113   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -1.0041   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.5882   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.3396   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.2144   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    1.3839   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.7895    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    2.5008    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    2.1587    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -2.5051    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -1.5258   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    0.4990    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.5231    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -1.0424    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.0376    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -0.2593    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -1.9326    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -2.0525   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -3.0260    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -1.7689   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -1.3367   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -2.3024   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -1.5975    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    0.6579   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    0.2155   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    1.2161   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    2.1503    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    2.2521   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    3.2190    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.7180    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    1.6918    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    1.8016    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    3.2429    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12729

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
116
15
136
117
90
100
73
107
83
125
110
29
47
40
41
99
33
124
31
45
69
56
70
32
77
91
92
126
11
111
66
138
23
34
119
121
57
132
103
49
62
130
82
72
133
54
25
27
109
79
48
67
89
53
129
35
51
30
113
26
7
104
39
44
96
36
98
123
58
5
19
102
118
37
114
122
86
10
135
17
134
8
64
112
95
106
80
60
24
76
18
93
97
74
50
75
13
46
127
6
81
108
87
88
42
137
12
52
59
68
131
21
4
128
22
55
65
84
120
94
20
63
14
38
115
2
16
78
71
28
139
85
3
9
101
105
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.66
12 -0.29
13 0.28
14 -0.3
2 -0.57
32 0.15
35 0.15
36 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000031B900000074

>  <PUBCHEM_MMFF94_ENERGY>
8.9882

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 256 18411697673166006171
11715629 250 17895463826053161310
12346177 29 11527683950468284227
14123260 362 18341335504910320187
1420 369 9943803400198177965
15239154 128 18335422387073532906
15342168 16 18263925449967100781
1741750 31 18260829353750971394
17834072 32 18339082579894766193
17959699 21 18411421739135132760
18186145 218 17894909620684822502
18785283 64 18051136891482390195
19752476 56 18411702106358492536
20621476 91 11603399718475700412
21652331 79 17821442460960352783
21864079 5 18411138021789809241
22182937 141 18188216514577224499
22485316 2 9439399138094659683
22849341 161 17825939330996956802
23402655 69 18410859893336258214
235170 7 16200146620855925468
23557571 272 18195815282576640614
23590187 138 18335422352671758857
23596394 208 15841555141626498462
24859131 72 10737282450577857033
312425 83 17846788429180077964
32948 21 17703229507946144290
474 4 17603589676951230902
57483677 103 18340486643542845249
633830 44 18411134710523349174
76465 3 9151163243136436075
9882013 296 11819286546035827542

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.83
2.57
1.22
1.56
1.15
0
6.21
-1.3
-0.28
0.44
-0.01
0.15
-1.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.27

>  <PUBCHEM_SHAPE_VOLUME>
187.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
