53477807
-OEChem-03232314363D
75 78 0 1 0 0 0 0 0999 V2000
8.4090 0.4255 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0966 -0.8150 0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 0.1336 -0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5605 -1.0470 0.3319 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9954 -0.9725 -0.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6524 0.3609 0.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6604 -0.2927 0.5241 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2935 1.4165 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 0.5035 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2822 -2.2755 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 1.5984 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -1.8142 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -2.1685 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 0.4484 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4584 0.2610 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 -0.8146 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 1.6167 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 -1.9850 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 0.8843 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -0.7580 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3581 1.6884 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 -0.3636 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0223 0.3406 0.5502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9780 1.8380 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4987 0.3530 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7188 -0.5174 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0899 0.1297 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3230 1.3851 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2957 0.4404 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6334 -1.0148 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 -1.0140 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 0.2906 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -0.1752 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 1.4036 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 2.3082 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -2.5830 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -3.1307 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 2.4727 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 1.8471 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.3457 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 -2.0655 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 -2.3642 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -3.0667 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 0.6055 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 1.1818 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 0.3068 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -0.5772 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 1.4527 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4210 2.5991 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 -2.8822 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 1.8892 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 0.1838 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1336 0.8896 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8702 -1.7154 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6476 -0.5976 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5768 2.0254 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7976 2.4492 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 -1.2959 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 -0.6435 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9342 0.0792 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0424 1.7693 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 2.4005 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 2.4689 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5903 1.2858 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4722 0.6006 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7919 1.1261 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -1.4605 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6846 -0.8136 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6545 2.2037 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1810 1.1714 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3540 1.7428 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1587 -0.4619 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3181 0.7872 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6053 1.2095 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9678 -0.4256 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 66 1 0 0 0 0
2 27 1 0 0 0 0
2 75 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53477807
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
170
57
182
161
34
32
83
174
73
165
120
133
124
30
178
84
128
117
171
4
156
176
159
87
62
76
151
42
172
2
70
107
141
93
92
106
100
26
169
19
158
35
119
7
180
44
99
153
127
10
90
166
94
179
80
108
135
126
61
142
109
148
168
110
17
149
23
67
59
50
105
147
15
164
150
69
152
116
104
114
111
125
47
118
96
68
131
177
24
167
143
53
41
181
71
130
51
52
54
86
163
173
8
102
63
144
138
37
22
5
160
33
91
134
75
162
40
14
145
136
39
157
139
36
113
46
97
112
81
18
65
103
121
85
29
89
146
48
137
115
79
38
43
155
11
58
122
45
95
140
66
64
88
82
98
123
101
9
56
16
129
60
74
49
132
27
175
31
78
6
3
154
12
13
21
28
55
20
72
25
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.14
16 -0.28
18 -0.29
2 -0.68
20 0.14
23 0.28
27 0.28
50 0.15
66 0.4
75 0.4
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
3 27 28 29 hydrophobe
4 14 22 25 26 hydrophobe
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 16 18 rings
6 9 16 17 20 21 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
033001AF00000001
> <PUBCHEM_MMFF94_ENERGY>
92.6697
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.923
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040433321958076296
10050765 1 18051978022319383321
10162869 55 18334851753819570087
10165383 225 18408041832244233908
10299344 5 17989486317045609783
10411042 1 17978510833254342170
11135926 11 18410005530110792615
11578080 2 16772367729569210994
11719270 70 18410291393979797947
12236239 1 17918276437028168282
12741549 16 16153421758444168652
12838862 33 18338782485944339336
13533116 47 18343017757416357507
14117953 113 18334863818656673708
14123256 10 18343302570162515937
14170010 4 18260550026326155581
14251764 18 18130790053256447713
14251764 46 18410575088958052722
14294032 229 16558753378460183937
14849402 71 18343303695534372377
14856354 85 15626222438479437405
15131766 46 16011588189649012118
15142383 8 17676205780004424672
15183329 4 18202566168412750059
15419008 47 17530676607365408269
15439362 3 17979351181965241432
1577012 14 18130792214416100257
15840311 113 18335704971001496116
15849732 13 18186521016677227279
16120349 18 18411978095892001713
18608769 82 18410009970784800755
19841028 212 18040993991078772594
20157964 124 18410575067699864342
20771845 171 16732992982278172274
21150785 3 16630808820080796539
21267235 1 18341336600327661318
21521721 280 18411982460121859843
21792934 111 18338223887161963402
22224240 67 18259984877423500707
23559900 14 18270112542981969744
249057 3 18060416950024380639
255183 451 17842285761703899550
335352 9 18411423912868418142
34797466 226 17275390906173412764
350125 39 18412262822791789401
3633792 109 18342178834444417683
4073 2 18113904909398112163
4325135 7 18343864416145766503
4340502 62 18260830401733404390
5104073 3 18335711481364458042
6009941 240 17749113322242763067
6081469 158 17967813808948834358
67123 10 18413670228082810115
> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
24.63
1.97
1.01
36.55
0.46
-0.44
-4.93
0.17
-1.42
0.29
0.36
-0.23
-0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
1214.147
> <PUBCHEM_SHAPE_VOLUME>
334.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$