131
-OEChem-10221912463D
37 36 0 1 0 0 0 0 0999 V2000
-3.6206 -1.2266 -0.2989 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 -0.4527 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 3.0957 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 1.2808 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3575 -0.0161 -1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 -1.9211 -1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 -2.1521 0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 -2.8390 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 -1.2811 1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 1.0304 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6714 1.0899 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 2.0703 0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6321 0.4429 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0876 -0.0106 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 1.8842 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 1.4162 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 0.4130 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 -1.1054 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -1.7186 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9458 2.5679 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 1.2082 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -0.1202 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 0.4233 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 -0.6905 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -0.6191 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 2.3942 2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 1.2280 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 2.6437 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 2.7037 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 1.1765 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 0.7202 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 0.8008 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 -1.5428 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3828 -1.3832 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 -0.2176 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -2.5076 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 -3.2396 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 16 2 0 0 0 0
5 35 1 0 0 0 0
6 36 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 19 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
187
11
41
4
66
35
145
23
51
80
115
13
107
46
155
112
42
179
93
17
164
122
169
124
121
176
125
99
166
60
154
151
1
24
61
133
29
76
73
118
171
127
78
128
160
105
153
25
111
186
26
45
135
22
14
141
12
84
70
159
69
68
67
91
137
38
71
119
181
58
123
170
132
116
86
175
172
143
72
114
148
20
157
27
7
50
140
110
55
16
101
94
102
136
52
31
182
57
28
8
156
158
173
48
131
83
134
183
96
77
139
89
56
9
130
85
39
180
10
174
88
75
161
108
5
150
149
63
65
162
100
15
30
87
59
103
62
163
32
90
3
98
185
97
18
74
109
184
142
33
81
82
146
178
36
106
64
19
43
165
177
129
21
37
44
120
34
47
167
40
79
152
49
95
126
117
54
147
144
53
113
6
168
92
104
138
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.51
10 -0.73
12 0.34
13 0.28
16 0.57
17 0.3
18 0.06
19 0.66
2 -0.55
29 0.4
3 -0.68
30 0.37
35 0.5
36 0.5
37 0.5
4 -0.57
5 -0.77
6 -0.77
7 -0.7
8 -0.65
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 14 15 hydrophobe
3 8 9 19 anion
4 1 5 6 7 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0000008300000002
> <PUBCHEM_MMFF94_ENERGY>
-2.7691
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.001
> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 43 12823029624501089587
11578080 2 18341316834477507784
12553582 1 18262256429733413634
12824470 246 18341902895796751849
13083527 12 18334283289344450736
13931106 250 18121771738521018644
14251757 17 17240198858930549915
14251764 38 7922763516959119838
14787075 74 17771343355939662392
15375462 189 18200599231914815727
15534591 1 8574416630452229720
17859628 37 8788403574828697491
1798214 20 18409446994328515111
192875 21 17968093071832849226
20291156 8 18342181076280481782
20442098 301 18122639258033171614
20626108 58 17059489802611485631
20671657 53 18335420201014527893
21250096 35 18341893000086593719
21354914 74 18409167735797431166
21452121 199 17917142935340740529
21475661 188 11958636407968138051
23419403 2 17984949727110365784
23526113 38 17095525144585822708
23557571 272 18129087927894819794
2637199 183 10881676858714635630
3323516 105 17968379060614505003
339767 52 18340758274038126310
3797600 57 17346597513119735448
6338986 31 18410292488958477308
85463 6 18059564763687548134
> <PUBCHEM_SHAPE_MULTIPOLES>
342.93
7.68
2.93
1.65
1.72
0.04
-0.2
-6.78
0.92
0.18
-0.18
-0.06
0.33
-1.34
> <PUBCHEM_SHAPE_SELFOVERLAP>
653.483
> <PUBCHEM_SHAPE_VOLUME>
212.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$