61156
 OpenBabel05082101303D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.3468   -1.3458    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.2552    1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    1.0826    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.5337   -0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    2.0314    1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    3.2730    1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -0.0205    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.1098    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    0.5847    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.4528    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -2.8726   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    0.9005    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    2.3783    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.6134   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.5822    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -3.1900   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -3.8890    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    1.6635   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    3.5571   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.7062   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.7986   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -4.5237   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -5.2227    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788   -5.5400   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    1.3940   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    3.7486   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   -0.9756   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    1.9900   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.0745   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    2.9652   -2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.5902    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -0.9956    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    0.7617    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.3800    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.1766    3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.4096   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -3.6707    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    2.6983   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    4.1732   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -1.5541    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    1.0392    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -4.7710   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -6.0143    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -6.5785   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    2.2114   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    4.5071   -2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -2.0028   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    1.3814   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -0.1353   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    3.1143   -3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 19 26  1  0  0  0  0
 19 39  1  0  0  0  0
 20 27  2  0  0  0  0
 20 40  1  0  0  0  0
 21 28  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61156

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
40
28
27
44
84
17
35
25
38
61
86
7
69
71
75
43
18
21
77
23
52
85
24
72
48
9
64
78
80
87
2
50
22
49
45
12
74
19
16
81
54
65
37
60
36
70
88
41
53
29
58
8
14
83
4
34
73
62
39
63
31
89
57
42
55
67
15
11
79
66
10
32
76
5
51
33
30
59
6
56
47
20
46
13
68
26
82

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.43
10 0.63
11 0.09
12 0.63
13 0.63
14 0.09
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.43
30 -0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 11 16 17 22 23 24 rings
6 14 18 20 25 27 29 rings
6 15 19 21 26 28 30 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
0000EEE400000028

>  <PUBCHEM_MMFF94_ENERGY>
89.8151

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17977671131816778618
11991303 11 18335991912791254627
12788726 201 18116139155094954323
131258 38 12458177787571048925
13690498 29 18196677265960832910
13911987 19 18339080385319679513
14114211 68 18196080050779319349
14251757 5 18339081595935571510
14930077 153 17969235597009436333
15475509 35 11956580445936621317
15475509 8 18126284392573029783
15664445 248 17398939969833249274
16991981 162 18334862757172211844
18603816 31 15120443606452566948
19958102 18 18413671296822908790
20775438 99 17769619260981733837
21033650 10 17969493982732593146
23559900 14 16899883788428159571
24893989 43 16331245889767674943
26353 1 17832701653365630163
437795 70 17985245603713781399
4394409 98 17833289523432291430
44802255 64 18189072940295114014
5081480 168 17618480522099052167
550186 7 17895206476060519067

>  <PUBCHEM_SHAPE_MULTIPOLES>
582.17
10.47
7.31
2.38
19.01
10.14
-0.56
-6.32
8.33
-11.72
3.05
-0.21
-1.85
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1251.962

>  <PUBCHEM_SHAPE_VOLUME>
316.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
