41063
-OEChem-10181911273D
60 60 0 1 0 0 0 0 0999 V2000
0.5502 -3.4051 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -1.5546 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -4.2984 -1.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 -1.9232 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 -0.2559 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4203 1.9168 1.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 -1.1472 0.3422 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6775 -1.7145 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8229 -2.0724 0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8539 -3.1914 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 0.2983 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -4.0105 -0.1471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0949 -1.6514 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2585 1.2683 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 -1.3644 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -0.9436 0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0260 0.4080 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 2.0176 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0095 1.5439 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0415 2.9568 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 2.8773 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3881 2.6201 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 4.0298 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 1.2347 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0476 5.3254 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 1.0355 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5058 -1.1495 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -1.1649 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 -2.1047 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 -3.2493 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -3.6214 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 0.3120 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 0.6979 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -4.9785 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -1.5832 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 1.3563 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 -1.8877 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2459 -1.4398 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 -0.8985 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 -5.1421 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 0.3162 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 0.6587 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 1.9513 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 1.6714 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0756 1.2865 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 3.9652 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 3.0070 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 2.7549 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 3.1345 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 2.6838 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 3.3839 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 4.1716 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 3.7852 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 -2.7718 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 0.4633 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8965 1.0770 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9956 5.6125 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 5.2240 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 6.1368 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0430 -0.3840 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 26 1 0 0 0 0
5 60 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 3 0 0 0
13 35 1 0 0 0 0
14 18 2 3 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
41063
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
156
128
121
92
150
4
158
26
153
97
129
152
70
77
55
179
78
175
134
108
151
8
10
80
143
124
14
43
162
103
66
47
194
21
15
172
83
165
22
125
163
181
190
40
174
144
154
23
126
157
187
133
72
24
99
142
141
168
85
75
50
135
102
170
185
118
53
36
191
68
122
177
91
81
63
161
90
28
119
27
160
51
173
17
155
89
79
76
138
166
71
13
64
127
95
192
164
120
88
45
25
116
41
100
184
178
183
86
195
29
109
188
93
49
60
107
132
56
159
180
33
186
94
48
139
62
176
111
6
16
148
65
52
147
131
34
37
73
44
146
96
189
12
11
46
31
171
110
104
38
130
82
101
9
5
149
112
169
69
113
182
84
58
106
145
115
20
18
196
114
167
137
67
57
2
123
140
7
30
136
19
59
98
117
74
54
39
42
35
105
87
32
61
3
193
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
11 0.14
12 0.56
13 -0.29
14 -0.29
15 -0.29
16 0.42
18 -0.29
2 -0.68
20 0.14
24 0.06
26 0.66
3 -0.68
35 0.15
36 0.15
37 0.4
38 0.15
4 -0.68
40 0.4
43 0.15
5 -0.65
54 0.4
6 -0.57
60 0.5
8 0.28
9 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 26 anion
4 17 19 21 23 hydrophobe
4 18 20 22 24 hydrophobe
6 1 7 8 9 10 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0000A06700000001
> <PUBCHEM_MMFF94_ENERGY>
26.9859
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.144
> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18410568462377617360
13583140 156 17241868918171549275
1454969 45 18411417315819880207
14790565 3 18411138052102357017
17349148 13 12469224302143990151
1768 85 18409452513383252121
20771845 35 13841357673179573280
23227448 37 18411133641054919206
23558518 356 18263347244348171890
23559900 14 17399510127142979587
53794403 172 18336551598896767292
653340 110 17691118658144985824
> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
12.12
6.68
1.07
0.99
1.56
-0.04
11.51
2.58
3.82
-1.66
-1.14
-0.09
-1.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
972.566
> <PUBCHEM_SHAPE_VOLUME>
297.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$