6819
 OpenBabel05082101303D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -2.1593    0.4378   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -1.7566    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    0.3461    1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.2704   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    0.8344    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -3.0214    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -0.8262   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -2.4122   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -2.1792   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.0871   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -0.8414   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -2.8335   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009   -2.1724   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -1.7085   -2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.9620   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    2.1854    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.5880   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    3.0411   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    3.4879    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    1.0794    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.7718    2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.9918    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    4.3435   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    4.5668    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.5453    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173   -0.0409   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -1.5262   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -3.2169   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -2.4361   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -2.9608    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -2.9535   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.2582   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -1.0705   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -1.6002   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -3.0616   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -3.7224    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -1.9523    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598   -3.1504   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -1.4214   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -2.5277   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -1.4817   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.8242   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    2.8823   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    3.6763    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.6052    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -0.9343    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    5.1838   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    5.5809    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6819

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
11 0.28
12 0.28
15 0.09
16 0.09
17 0.63
18 -0.15
19 -0.15
2 -0.43
20 0.63
21 0.34
22 0.66
23 -0.15
24 -0.15
3 -0.43
4 -0.57
43 0.15
44 0.15
47 0.15
48 0.15
5 -0.57
6 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 14 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 15 16 18 19 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
00001AA30000005E

>  <PUBCHEM_MMFF94_ENERGY>
47.7034

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
12778500 126 17274277114333636275
12788726 201 17974292019468631235
14251757 5 17979075985965784693
14932701 244 18268158561212610892
15664445 248 18336540603194673501
17818456 19 10013565166586140277
21197605 99 17251458081971064923
23559900 14 18341893035243183759
621550 5 17775008920920340510
6443956 14 18188756345344248365
6823239 73 18409725188536124763
8272917 22 18119237614038916493

>  <PUBCHEM_SHAPE_MULTIPOLES>
458.69
7.43
5.85
2.05
11.57
6.55
-0.77
-10.81
4.06
-1.58
0.84
-2.12
-1.29
1.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
926.213

>  <PUBCHEM_SHAPE_VOLUME>
267.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
