131751507
-OEChem-09042105493D
59 60 0 1 0 0 0 0 0999 V2000
-4.7845 -2.6670 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 1.4955 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -1.4623 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -0.3257 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6999 0.2322 1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 -2.0921 0.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1176 0.9064 0.9045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1329 0.3253 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 -3.2018 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -0.9939 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 1.9432 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -2.7290 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 1.3404 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 1.4059 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -2.8219 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7216 -2.1550 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6060 1.8835 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 -2.4157 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5016 3.0746 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9592 1.2225 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 -0.5494 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 1.3266 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 0.0515 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7152 -0.8931 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 0.7252 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 1.6628 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 2.2619 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7241 1.8969 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 0.5526 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -1.7385 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 0.1211 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6713 -3.9830 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 -3.7074 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 -1.3204 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 2.8438 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1294 2.2813 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 2.0462 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 0.8602 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 1.8988 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8409 0.5365 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -3.2576 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -2.4148 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 -2.5547 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 -1.0639 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9352 -3.3790 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 -3.2995 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 -2.0099 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 1.7853 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6694 2.7688 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5332 3.5760 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2606 3.8180 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7306 1.9315 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0070 0.3576 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2018 0.8730 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -1.8809 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 0.9950 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 2.6493 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 3.2559 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5220 2.5895 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 45 1 0 0 0 0
2 7 1 0 0 0 0
2 48 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 29 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 16 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 17 2 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
24 55 1 0 0 0 0
25 26 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751507
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
52
48
140
141
79
25
2
44
91
124
33
17
12
107
143
34
59
28
68
66
145
98
142
78
62
115
21
131
51
137
36
40
7
113
119
80
99
151
45
37
100
41
8
50
105
3
148
152
112
13
149
26
42
104
10
76
144
9
82
71
15
74
106
121
54
87
16
14
19
109
146
60
135
5
29
72
114
93
20
43
85
67
23
150
147
27
139
30
102
138
32
38
69
92
57
35
55
73
128
6
129
120
49
84
11
133
86
134
97
118
83
31
110
89
64
58
101
53
47
56
123
18
95
24
75
103
136
22
88
81
130
94
70
77
90
117
65
46
63
39
127
116
108
96
4
122
132
126
125
61
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
10 -0.29
11 0.14
12 -0.28
13 0.14
14 -0.29
15 -0.29
16 0.14
17 -0.28
18 0.42
19 0.14
2 -0.68
20 0.14
21 0.08
22 0.03
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.18
28 -0.14
29 0.71
3 -0.36
34 0.15
4 -0.23
40 0.15
41 0.15
45 0.4
48 0.4
5 -0.57
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.42
7 0.42
8 -0.28
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
3 17 19 20 hydrophobe
6 21 22 23 24 25 26 rings
6 4 22 23 27 28 29 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
07DA5E5300000001
> <PUBCHEM_MMFF94_ENERGY>
70.2839
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.849
> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18269838623923916665
11374522 101 18335423526153191492
12107183 9 18263638481896686522
12592606 108 8358243832203373969
12633257 1 18186528717242365836
12895837 130 18131067186079023813
13617811 41 18341047429092057177
13782708 43 12613039430640246233
14251764 30 7925912573762276256
14251764 38 18267029547154226536
14289278 72 13046218313334414599
14466204 15 18334570287664804854
20715895 44 18411141307603242818
21033648 29 18059562638359160194
2748736 6 18412262813953967301
5104073 3 18116699894268670816
6036956 94 17615700960761962573
6371009 1 18264765639453162166
9981440 41 18337398226528190658
> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
20.72
3.79
1.51
5.96
2.01
-0.05
-17.99
-5.98
-4.07
0.06
1.03
-0.27
-0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.722
> <PUBCHEM_SHAPE_VOLUME>
326.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$