3246864
-OEChem-10181913103D
54 53 0 1 0 0 0 0 0999 V2000
-4.2916 2.1287 2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 3.4849 -1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9061 -1.1365 -2.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1445 -0.7347 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0460 0.5429 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5355 0.1649 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 1.0103 1.5616 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0068 -0.3000 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 1.3869 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 2.3746 -0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8984 1.2505 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4485 -0.7451 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 1.3332 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7402 0.0341 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 1.9799 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 -2.4070 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 1.7097 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4746 -1.1911 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 2.0332 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 1.6552 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 -3.0583 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -3.2391 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 -3.8844 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 -4.3930 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 -0.3191 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 1.3481 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7047 -0.6291 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 1.0235 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 0.2005 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 0.5184 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3988 -1.1466 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 1.7206 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0947 2.7010 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7994 0.9949 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9241 1.6256 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 2.3228 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4070 0.9972 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 0.1781 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 1.6472 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0957 -3.1289 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4739 -2.1580 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3762 -1.3328 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 2.0497 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 2.3717 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 1.3150 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 -3.4072 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 4.2140 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 -2.8858 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 -4.7234 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 -3.1583 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8471 -1.4116 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 -3.5794 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0058 -5.1622 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 -4.8374 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 36 1 0 0 0 0
2 10 1 0 0 0 0
2 47 1 0 0 0 0
3 12 1 0 0 0 0
3 51 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 2 3 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 3 0 0 0
14 38 1 0 0 0 0
15 19 2 3 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 3 0 0 0
17 43 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 3 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3246864
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
66
68
168
141
132
105
180
140
109
11
15
121
123
50
174
184
12
43
138
113
22
142
61
102
10
4
179
39
52
185
70
98
47
104
56
77
119
16
45
48
129
167
89
118
103
88
165
189
32
82
178
164
42
97
146
86
145
154
31
188
38
133
46
126
101
163
175
112
5
49
3
111
147
24
106
127
62
115
134
95
9
130
190
143
125
40
116
186
29
20
108
144
83
92
58
128
96
6
136
41
84
100
17
87
171
124
34
187
59
176
60
44
161
155
26
23
18
173
157
57
72
169
93
55
137
74
85
166
19
99
135
21
122
75
149
80
148
183
67
35
90
28
94
114
153
33
191
27
177
65
37
172
170
54
91
120
182
36
151
110
160
51
150
117
78
139
2
107
71
152
158
162
181
156
63
8
81
79
159
25
131
73
13
64
7
53
76
14
30
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 0.42
11 0.14
12 0.66
13 -0.15
14 -0.29
15 -0.29
16 0.28
17 -0.15
18 -0.29
19 -0.15
2 -0.68
20 -0.15
21 -0.29
22 -0.29
23 0.14
3 -0.65
32 0.15
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.4
48 0.15
51 0.5
7 0.42
8 0.06
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
5
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00318B1000000001
> <PUBCHEM_MMFF94_ENERGY>
16.3154
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655
> <PUBCHEM_SHAPE_FINGERPRINT>
11973864 48 17821734975449049979
12838863 1 18189044310470757354
13533116 47 18341892995675731513
1361 2 18336554828817084482
13692114 37 18273213115483066230
14026016 60 18335123286058149855
14784336 7 18202283602098278128
15119646 104 18341055138161869857
17134984 74 18409729598950092290
17852330 134 18190165812367726469
20028762 73 18200316507720352726
4098825 35 18261950744538297685
5283384 97 18337392647733963466
5309563 4 18046354025017993504
59682541 52 18186516596702354549
> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
21.63
5.02
1.59
38.96
5.02
-0.03
2.83
-10.99
-9.33
0.24
2.57
-0.34
-4.63
> <PUBCHEM_SHAPE_SELFOVERLAP>
898.606
> <PUBCHEM_SHAPE_VOLUME>
285.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$