131769809
  -OEChem-06042102523D

 57 56  0     1  0  0  0  0  0999 V2000
   -3.5927   -0.6265   -3.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    3.5304    2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.7438    2.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.4698   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.3817   -2.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8739   -1.3818   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -0.0067    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -0.7310    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.2381   -2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    1.4812    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    0.5617   -2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    2.3184   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175    0.6225   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.4164   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -1.5760    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    2.2182   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    2.6623   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    1.9320   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165   -0.5251    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.4526    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    2.2243    2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.4238    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -3.8817    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.4544    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -4.5619    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -1.4954   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -2.4531   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.5790   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785   -1.8691   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -0.4677    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.1172    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -0.7216    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -0.8594   -3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    1.6007    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    1.9545    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.5455   -2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    3.1400   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.4257   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.3122   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    0.7829   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -0.5859   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    1.4489   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -2.5354   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.8326   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.8635    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    3.6067    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    2.3328    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -0.5906    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -2.2112    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -0.4193    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -4.4099    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -3.9701    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -2.2555    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -5.6097    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -4.5414    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -4.0809   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    4.0369    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 41  1  0  0  0  0
  2 21  1  0  0  0  0
  2 57  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131769809

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.68
10 0.06
11 -0.15
12 0.28
13 0.28
14 -0.15
15 0.28
16 -0.29
17 -0.29
18 -0.29
19 -0.29
2 -0.65
20 -0.29
21 0.66
22 -0.29
23 0.14
24 -0.29
29 0.15
3 -0.57
32 0.15
33 0.15
36 0.15
4 0.14
41 0.4
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.42
50 0.15
53 0.15
57 0.5
6 -0.29
7 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
3 2 3 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DAA5D100000001

> <PUBCHEM_MMFF94_ENERGY>
24.6235

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18336001791052167680
11595378 159 17560523996703474636
12104220 1 18268151032304603200
12467345 10 18341342127713246657
12539773 59 18058146376544881775
12596599 1 18412830166190780270
13615921 28 18200034100239294663
14251757 17 17385989698252814653
14251764 3 16805602620180992728
144659 39 17985012352518983505
22121540 332 15578363772224397869
23419403 2 16470377193129089495
23598288 3 17845086260351675355
25265897 201 17409125437546949227
35225 105 16747397915123573147

> <PUBCHEM_SHAPE_MULTIPOLES>
496.88
7.9
4.6
3.11
3.72
3.95
0.42
-0.92
0.53
2.23
-2.3
-4.1
-1.78
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.432

> <PUBCHEM_SHAPE_VOLUME>
301

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
