5483905
-OEChem-10012104043D
72 76 0 1 0 0 0 0 0999 V2000
3.6187 -0.3642 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 2.6154 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 -1.0148 -1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 1.8083 1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 0.6252 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 3.8083 3.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8295 -2.0622 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -4.3006 1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -4.5175 -1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 4.6794 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -0.3470 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 2.0662 -3.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 1.4934 -3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2239 0.3701 -1.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7224 -2.7637 3.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 1.0321 0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8684 1.7786 1.7650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3655 3.2222 1.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9016 -0.7195 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4564 -1.9035 0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8617 1.2273 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8555 3.2742 1.5382 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6822 -3.1836 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6116 -3.4193 -0.8582 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0901 -2.1603 -1.5648 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3493 4.7094 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -2.2952 -3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 0.7034 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 0.1416 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1844 1.3453 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 0.2229 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 1.4283 -2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 0.8643 -1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 0.9381 -2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 -0.2918 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 0.3042 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 -0.9396 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -2.2902 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7679 -0.2023 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4170 -2.9029 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5935 -0.8149 2.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9181 -2.1652 2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 1.4054 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 1.2460 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 3.8030 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6182 0.0998 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4249 -1.7125 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 0.7297 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 2.7795 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -3.1259 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6015 -3.7031 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 -1.9750 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 5.2400 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 5.2710 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 -1.3613 -3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -3.1011 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 -2.4842 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 2.2957 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 3.3029 3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8916 -2.0815 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2313 -4.3394 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -4.7667 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 4.1714 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -0.3762 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 1.7820 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7887 2.0590 -4.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 -2.8781 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 0.8509 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7342 -0.0764 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6621 -3.9556 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 -0.2352 3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8415 -3.6974 3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 59 1 0 0 0 0
7 20 1 0 0 0 0
7 60 1 0 0 0 0
8 23 1 0 0 0 0
8 61 1 0 0 0 0
9 24 1 0 0 0 0
9 62 1 0 0 0 0
10 26 1 0 0 0 0
10 63 1 0 0 0 0
11 31 1 0 0 0 0
11 35 1 0 0 0 0
12 32 1 0 0 0 0
12 66 1 0 0 0 0
13 34 2 0 0 0 0
14 36 1 0 0 0 0
14 69 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5483905
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
373
166
274
216
312
290
488
188
200
307
339
257
224
291
287
335
365
69
101
143
218
49
128
52
207
461
266
43
190
48
369
58
269
144
169
279
453
442
377
249
228
236
310
15
292
36
110
490
116
357
469
489
76
219
18
30
231
42
181
38
161
158
201
102
125
148
82
330
9
494
165
47
247
480
126
225
241
314
106
37
124
138
81
303
277
24
7
206
397
485
376
87
108
194
29
114
84
178
23
403
27
34
8
46
1
387
203
12
134
60
170
80
115
428
250
417
3
5
280
111
202
55
91
57
272
408
220
130
474
40
17
39
10
94
109
88
215
364
20
497
11
74
404
140
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.16
12 -0.53
13 -0.57
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 -0.15
31 0.08
32 0.08
33 0.09
34 0.47
35 0.05
36 0.09
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.36
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.15
65 0.15
66 0.45
67 0.15
68 0.15
69 0.45
7 -0.68
70 0.15
71 0.15
72 0.45
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 11 31 33 34 35 36 rings
6 2 16 17 18 21 22 rings
6 28 29 30 31 32 33 rings
6 3 19 20 23 24 25 rings
6 37 38 39 40 41 42 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
42
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10
> <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>
48
> <PUBCHEM_CONFORMER_ID>
0053AD8100000002
> <PUBCHEM_MMFF94_ENERGY>
139.3166
> <PUBCHEM_FEATURE_SELFOVERLAP>
132.117
> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18201724007258366744
10985338 15 17759248788132533644
11135926 11 18129085892444922392
11399510 152 18271810189694794905
12342043 65 18260828185192390239
12623949 98 18188500171492390543
13782708 43 18259985981240762059
14017579 30 18197240091381685849
14950920 106 18130230449678408819
15274700 147 10224070039395230514
15324884 4 17970881514577433509
15392192 104 17903084661615007203
15950262 2 12894198835199307466
19246450 95 17416126079694044003
21796203 349 18059848442800210770
21814621 53 18410575076991400249
22033318 11 16916803854892004451
2303208 19 18260266352273545755
23559900 14 17969204673186915477
249057 25 16558742451915592413
2748736 6 12895076155098979347
394071 54 17775280565307656870
42626532 9 18335133159882268081
4408954 64 18055102919895584681
563151 74 17986954256876404065
6201320 77 18193009122949965031
86090 222 18187937195743285898
> <PUBCHEM_SHAPE_MULTIPOLES>
776.3
18.86
5.53
3.7
18.78
0.95
1.56
-19.39
-12.27
-8.73
-3.26
4.37
1.18
7.87
> <PUBCHEM_SHAPE_SELFOVERLAP>
1688.794
> <PUBCHEM_SHAPE_VOLUME>
416.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$