7795
 OpenBabel01122615033D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.2334   -0.5503   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.5062    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.4334   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.9914   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.0815   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    0.5453   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.2594    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.5367   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    0.3342    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.2863    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022   -0.5010   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -1.2753   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.7080    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -1.5735   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    0.6521    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.7650   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.8085   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.4805   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    0.0992   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.1735    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    0.5388    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.4088    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -1.0993   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -1.2420    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.8997    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    1.0707   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850    0.1426    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -1.0492   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -1.2250    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7795

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
5 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001E7300000001

>  <PUBCHEM_MMFF94_ENERGY>
6.637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17095244722007676119
12932764 1 17703781488558100126
14123238 8 17603587443547261327
14252887 29 17917721192462633215
17834072 33 18334578001193888583
17834076 25 18333734619402706743
20645477 70 14634860921509959474
20719005 15 18411419509930963927
20767249 13 18261106379220385595
22485316 2 18202841050451423247
23048698 100 16950285100744088960
23402539 116 11891330984979318155
23557571 272 18271535195111791028
449060 50 16630805530146442771
522135 26 13470690343340556830
5374978 207 18334008397982736920

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.96
0.99
0.9
5.31
0.13
-0.05
-0.49
-0.12
0.03
0.03
-1.12
0.1
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.6

>  <PUBCHEM_SHAPE_VOLUME>
137.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$