6124299
-OEChem-09042102003D
33 33 0 1 0 0 0 0 0999 V2000
-2.1803 -0.1000 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 2.5196 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1696 -2.8918 0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 2.0808 1.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0240 1.3824 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3854 -1.3205 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 -2.3584 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 1.7755 -1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 0.3559 -0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4695 -0.6467 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 0.1641 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 1.7229 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3137 -2.0319 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 0.6892 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 1.0308 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 0.7115 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 -1.1861 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 0.0756 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 0.5337 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1407 -0.8233 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0424 -1.6832 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 0.4266 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 -0.3182 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 -0.7202 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 1.6489 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 2.0902 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 -1.8951 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -0.8671 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -2.7433 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 3.3998 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0952 -3.8004 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 0.8693 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -2.2767 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 13 2 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6124299
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
10
216
150
121
5
83
200
118
6
153
68
147
163
88
20
116
78
16
26
130
80
23
143
167
94
53
134
168
170
25
89
64
146
127
136
179
213
177
19
157
74
90
215
34
154
109
55
138
56
174
95
65
152
58
62
21
37
156
75
148
101
60
193
54
77
79
44
45
50
160
128
40
38
33
35
137
96
108
185
107
92
31
158
86
119
117
201
76
49
24
194
175
140
149
22
51
173
57
71
17
61
120
188
103
30
182
46
102
199
196
47
11
105
171
208
203
52
4
27
67
159
29
145
100
69
84
91
210
181
165
172
202
81
82
7
125
186
85
192
122
70
13
112
178
42
114
211
189
144
2
198
197
63
184
131
161
59
104
43
126
195
206
97
205
176
48
187
113
73
66
12
15
41
207
129
8
115
110
18
142
155
212
169
191
32
132
39
99
106
204
162
36
166
183
124
164
87
98
9
180
141
133
72
209
190
214
3
14
123
28
151
139
93
135
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.06
11 0.03
12 0.66
13 0.66
14 -0.18
15 -0.15
16 0.71
17 -0.15
18 -0.14
19 0.08
2 -0.65
20 0.08
21 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
31 0.5
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.57
8 -0.57
9 0.34
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
3 2 4 12 anion
3 3 7 13 anion
6 11 15 17 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
10
> <PUBCHEM_CONFORMER_ID>
005D730B00000001
> <PUBCHEM_MMFF94_ENERGY>
45.4874
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.868
> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18336548308671639220
10912923 1 18334297565551855648
11315181 36 18408323293534559625
11545043 162 18202278100212925370
11552529 35 18273491286732802559
12107183 9 17834959668049812082
12596602 18 18413670214828734560
12616971 3 17095252405546121428
12760667 363 18339359773406430079
13073987 5 18411697708121752632
13167823 11 18410009944498233550
13583140 156 17489579043897121915
13631057 29 18339641256355643499
14251732 16 18338516447591851760
14341114 176 18342464724510624649
14565420 104 16622962491090691289
14844126 61 18341613746331045123
15196674 1 18408885127144546190
15788980 27 17023185998435560500
15880784 105 18408888425705686768
17780758 139 18342454816168597025
17834072 33 18409731776909786048
17844677 252 18341900701131974872
17857418 61 18408320007805456990
18222031 100 16660361485565525198
19141452 34 18335141934520916285
20281475 54 18334859432672456076
21065198 48 18410573981273202308
21130935 74 18410286979360047162
21236236 1 18410573989731527923
21673915 165 18408885148303241846
220451 1 18262246534144698172
23081809 10 17967535671150799156
23402539 116 17821445742347112588
23522609 53 17971502657702182988
23559900 14 18340195406158627713
26918003 58 18272084946894247592
4073 2 18114187449373438994
4214541 1 18411136913741000661
5104073 3 18413101750100206704
542803 24 17988642965614890508
559249 180 18334292020801635495
5924683 9 18410012143874605147
633830 44 16660937594513179813
6431902 208 18263362645711070099
67856867 119 18263367052046686284
7495541 125 18131064974513822608
77779 3 18410856538523766196
7970288 3 18120655992497820411
> <PUBCHEM_SHAPE_MULTIPOLES>
385.22
15.08
2.58
0.82
9.53
0.67
-0.06
3.87
-2.05
-3.87
-0.11
-0.48
-0.13
-0.78
> <PUBCHEM_SHAPE_SELFOVERLAP>
807.517
> <PUBCHEM_SHAPE_VOLUME>
214.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$