71448963
-OEChem-12282220263D
76 80 0 1 0 0 0 0 0999 V2000
1.0135 -3.3012 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -1.6527 3.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7380 -1.2059 -1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1779 -1.3416 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 4.1612 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 4.8523 -2.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 -0.9256 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 4.6425 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -2.6243 -1.0614 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 0.6487 2.7193 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 -0.5781 -0.9266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7913 -0.9687 0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3177 -0.8092 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1639 -0.8082 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 0.8655 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 -0.8852 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 -0.7640 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 -2.4236 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 -0.9201 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -0.6668 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -1.0591 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 1.8592 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 1.2124 -2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 -1.1010 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9188 -1.1688 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 -3.9333 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6919 3.1998 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 2.5529 -2.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 3.5466 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 1.0445 3.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 -4.3710 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 1.0834 3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 -3.4521 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 2.0325 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 -2.3604 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3503 -3.6945 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 3.3648 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 1.5773 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6409 -1.5113 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4491 -2.8456 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5944 -1.7540 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 4.2419 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 2.4543 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 3.7866 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -1.2044 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 -0.3817 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 -0.6485 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 -0.8604 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 -1.1123 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0524 1.6274 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 0.4500 -3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 -1.8237 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 -4.6592 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 -3.8874 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 1.3850 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 2.8092 -4.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 2.0335 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 0.3459 4.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9234 -4.4276 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 -5.3896 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 0.0773 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 1.3690 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3973 -1.1355 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1395 -1.3649 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 3.7376 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 4.9014 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -2.1613 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 -4.5407 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 3.7315 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 0.5424 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 -0.6657 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 -3.0453 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4905 5.2787 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 2.0868 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2226 -1.2419 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 4.1607 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 63 1 0 0 0 0
4 25 1 0 0 0 0
4 64 1 0 0 0 0
5 27 1 0 0 0 0
5 65 1 0 0 0 0
6 29 1 0 0 0 0
6 66 1 0 0 0 0
7 41 1 0 0 0 0
7 75 1 0 0 0 0
8 44 1 0 0 0 0
8 76 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 28 2 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
26 31 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 67 1 0 0 0 0
36 40 2 0 0 0 0
36 68 1 0 0 0 0
37 42 1 0 0 0 0
37 69 1 0 0 0 0
38 43 2 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
40 72 1 0 0 0 0
42 44 2 0 0 0 0
42 73 1 0 0 0 0
43 44 1 0 0 0 0
43 74 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
71448963
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
107
192
180
174
59
151
95
178
197
32
55
200
190
176
133
41
183
156
23
127
105
158
76
53
117
136
68
81
26
177
163
135
75
10
188
157
70
173
181
40
150
54
43
154
57
29
199
187
33
58
112
167
148
172
125
49
166
27
155
169
110
17
182
64
137
2
92
144
46
121
130
118
179
63
193
120
93
52
201
194
99
85
142
36
104
147
106
65
134
44
90
138
189
111
88
122
171
196
186
18
34
97
198
94
101
164
79
67
114
170
202
168
185
108
37
14
73
78
116
162
84
51
28
96
31
184
109
123
83
160
152
119
42
103
77
143
195
132
100
21
153
50
4
165
146
60
25
102
20
126
66
175
74
3
8
91
140
139
39
131
87
113
82
45
141
30
80
145
69
12
22
38
11
56
124
149
71
19
115
7
128
161
6
9
159
24
48
191
89
13
61
98
5
62
35
129
15
47
16
72
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
66
1 -0.57
10 -0.73
11 0.29
12 0.2
13 -0.14
14 -0.12
15 -0.14
16 0.03
17 -0.18
18 0.57
19 -0.15
2 -0.57
20 0.62
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.3
27 0.08
28 -0.15
29 0.08
3 -0.53
30 0.3
31 0.14
32 0.14
33 -0.14
34 -0.14
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.53
40 -0.15
41 0.08
42 -0.15
43 -0.15
44 0.08
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
52 0.37
55 0.37
56 0.15
6 -0.53
63 0.45
64 0.45
65 0.45
66 0.45
67 0.15
68 0.15
69 0.15
7 -0.53
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.45
76 0.45
8 -0.53
9 -0.73
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
6 11 12 13 14 16 17 rings
6 13 16 19 21 24 25 rings
6 15 22 23 27 28 29 rings
6 33 35 36 39 40 41 rings
6 34 37 38 42 43 44 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
44
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
998
> <PUBCHEM_CONFORMER_ID>
0442398300000001
> <PUBCHEM_MMFF94_ENERGY>
106.4076
> <PUBCHEM_FEATURE_SELFOVERLAP>
76.162
> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 16516504656298544927
10815517 723 18411984645832971615
11434127 23 17274252825945164232
11828532 37 17772180067330590559
12977781 61 15911669851453043606
14068700 675 18339911710187777519
14117953 113 18341324536160153479
15001296 14 17971740323853926583
15420108 30 18122908620558828226
18365409 1 18130510721953805177
20764821 26 18269539668397954623
2132832 1 18338800116658436700
25223398 141 18342735183138691275
3388396 114 18046927140310679349
3493558 16 18125702733583233648
4066623 53 18129651045541856415
508180 173 17676195888272839927
> <PUBCHEM_SHAPE_MULTIPOLES>
848.58
11.82
6.67
3.16
6.06
4.24
1.49
-9.06
-2.62
-7.35
-3.33
-0.24
1.81
-4.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
1861.474
> <PUBCHEM_SHAPE_VOLUME>
454.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$