61093
-OEChem-09042108123D
42 41 0 1 0 0 0 0 0999 V2000
1.8677 0.6383 -0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -0.2332 1.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.4851 -0.4409 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3191 1.5497 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 1.8544 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 0.2070 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 3.7883 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 -0.6835 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 1.1399 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8351 -2.0030 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 -2.8974 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -0.0357 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -0.4984 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 -2.3476 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 -1.2377 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1231 -1.7263 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 2.7535 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 1.3708 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 2.0577 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3802 1.1395 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 2.6214 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 0.3882 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 -0.3149 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 4.2812 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 4.4868 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 3.6080 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 -0.8843 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 -0.1405 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 0.3043 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 1.8428 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -3.8845 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 -3.0511 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 -2.4645 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -1.1601 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 0.3815 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3683 -3.2898 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9323 -1.6956 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 -2.0950 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 -0.5782 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8432 -2.2515 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 -0.8886 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 -2.4178 -1.2633 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 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
61093
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
138
11
20
68
133
174
156
79
139
124
132
172
51
127
18
175
125
47
46
41
94
162
75
67
119
2
117
161
55
176
177
110
13
84
126
14
34
50
152
54
73
69
53
78
60
168
134
15
23
16
27
45
106
149
10
105
80
146
31
87
30
9
173
36
169
99
26
7
112
37
182
71
100
65
4
163
48
74
155
114
40
150
8
86
121
98
115
143
122
145
59
167
49
159
29
171
165
33
96
103
66
104
179
101
93
32
61
170
95
24
44
158
72
166
137
81
120
129
102
58
107
19
140
157
136
154
64
25
131
141
6
63
113
77
88
148
21
89
180
82
178
108
111
109
130
43
92
135
153
70
42
97
62
116
22
76
90
128
52
142
28
5
17
83
57
147
123
85
144
91
164
151
118
35
56
12
160
39
3
181
38
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.66
13 0.06
14 -0.3
2 -0.57
36 0.15
37 0.15
8 0.14
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 3 4 5 hydrophobe
3 6 8 10 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000EEA500000001
> <PUBCHEM_MMFF94_ENERGY>
12.4677
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.611
> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18412267259276760835
11046707 91 18409166601693872013
11056379 131 18267313045071057492
11069576 57 17190361523281049463
12523318 42 18268131090359173304
12553582 1 18334287699917128931
12757275 245 18337392638859315588
13533116 47 17905610261747770147
14251731 5 18410574036933710459
14251732 16 18411416229398778728
15042514 8 18411422778591149213
15352361 1 18338234967935344231
19784866 34 8862679996680232735
20291156 8 18335982081594763571
20403669 9 18341337763905453503
20621476 21 17987531320958127542
20621476 51 18342175604819428279
20645477 70 17831009492824240959
20681677 274 18341890801264357128
21054139 6 18040718027183132578
21650355 55 18341334418426648921
23559900 14 18411125940158211864
270888 7 9295021149813298567
351380 3 18259707821757264611
602551 16 18411978023531477754
77188 2 18339643464069567061
7970288 3 18338234976441512903
88748 71 17975699699538235139
> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.53
3.92
0.9
13.15
1.9
0.1
-12.96
-0.22
-4.44
-0.31
0.28
0.08
-0.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
589.261
> <PUBCHEM_SHAPE_VOLUME>
199.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$