11551591
  -OEChem-08092309383D

 35 36  0     0  0  0  0  0  0999 V2000
   -2.3300    2.5965   -0.7770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.8770    0.5883 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    0.8206   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -0.2401   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.3723    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    1.2288    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.5044   -0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -0.2672   -0.9862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -2.3449    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -2.7208    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.8975   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.4657   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    2.9980    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    3.0360   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    1.5996    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    2.5335    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.1240    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.7479    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -2.1078    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -2.5486   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -1.5966   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -2.4593    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.9484   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -3.5192   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -3.0304    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    4.0727   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    2.4399   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    3.4310   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    3.6026    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    3.1554    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.4987    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -0.4008    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -2.8229    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -3.6038   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -1.8884   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11551591

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.06
11 0.57
12 0.57
13 0.06
15 0.66
16 0.23
17 0.41
18 -0.15
19 -0.15
2 -0.1
20 -0.15
21 0.16
3 -0.19
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.08
8 -0.62
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
5 1 2 13 14 16 hydrophobe
5 7 9 10 11 12 rings
6 8 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B0436700000001

> <PUBCHEM_MMFF94_ENERGY>
28.7939

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260265269736338199
12038231 1 18337673117583046067
12054548 360 18337955571675052768
12539773 59 17775013431358622763
12553582 1 18336544911209908041
12596599 1 17845674628127321479
12633257 1 18129391414652729705
13122387 1 17112974063722468803
13402501 40 18265617568102486453
13533116 47 18272086162939873349
14251705 54 18337111292974385857
14251757 5 17834417634524429398
14916288 52 18337955593239573013
15352361 1 18410292493184820941
17357779 13 18407755949766219733
19930381 70 17905046207528564603
20775530 9 18341331175662387635
221490 88 18409453617320968752
23559900 14 18411128173862393969
6433294 58 18122061992626991034
9709674 26 18336820987729706253

> <PUBCHEM_SHAPE_MULTIPOLES>
406.43
9.4
4.26
1.09
0.72
1.39
0.13
-5.13
-0.74
-0.43
-0.15
-0.63
0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.161

> <PUBCHEM_SHAPE_VOLUME>
241.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
