131281
-OEChem-03122010113D
53 55 0 1 0 0 0 0 0999 V2000
3.2216 0.5333 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 1.1137 -0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 -2.3552 -2.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 -1.3307 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 -2.4113 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2605 -0.6290 1.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 1.4520 1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1915 1.7804 1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2569 0.7940 1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 -1.8439 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2454 -0.7437 -1.4340 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5275 -1.3110 -0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9947 0.0295 -0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1340 -0.5051 0.7205 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3085 0.2353 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1716 3.0096 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7900 1.9229 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 2.4229 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 3.9596 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 1.6420 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 2.6870 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 1.1032 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 2.1483 -2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 1.3563 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 0.2769 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 -1.2054 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 -1.8054 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 -1.9099 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9653 -3.1891 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 -3.2937 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 -3.9332 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -2.6873 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -0.0603 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1281 -0.7077 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 -0.6146 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7108 -1.1222 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 -3.0441 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 -1.8385 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 -2.9554 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 3.6027 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 4.4315 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 4.7549 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 3.4409 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0418 -0.1618 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 1.4375 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 3.3013 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 2.3450 -3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5573 0.9417 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -1.2609 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8803 -1.4348 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 -3.6873 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6130 -3.8736 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7518 -5.0107 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 44 1 0 0 0 0
7 15 2 0 0 0 0
8 17 2 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131281
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
77
35
5
313
242
30
386
51
26
83
261
362
428
503
319
514
12
99
59
351
18
123
485
361
31
448
163
373
252
418
222
68
157
245
19
45
16
350
164
390
82
161
202
80
308
240
447
507
132
167
192
360
235
342
40
11
73
112
76
8
303
98
54
10
48
462
185
376
25
21
56
430
511
259
52
278
6
275
138
38
70
320
7
263
46
286
42
97
412
199
520
290
150
382
219
49
101
13
331
34
369
63
189
436
302
81
103
39
404
232
456
100
421
394
33
204
96
205
296
339
75
172
55
201
15
316
94
300
32
139
1
62
180
113
41
91
69
413
176
3
273
158
470
218
143
209
388
256
454
92
61
280
89
423
477
416
85
292
4
72
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.34
15 0.66
16 0.2
17 0.66
18 -0.14
2 -0.43
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.4
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
37 0.4
38 0.4
39 0.4
4 -0.68
44 0.5
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.65
7 -0.57
8 -0.57
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 19 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 6 7 15 anion
6 1 10 11 12 13 14 rings
6 18 20 21 22 23 24 rings
6 26 27 28 29 30 31 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
000200D100000002
> <PUBCHEM_MMFF94_ENERGY>
89.4989
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.291
> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18113624516689837355
11135609 12 18262514909392281769
11135609 99 18043236943871725066
11828532 37 17535190270133236795
12422481 6 18130783520837920394
12633257 1 18341908415251538379
12990986 174 18333729156383842683
13402501 40 18413388718255919735
14114206 34 16226034627123158857
14251751 18 18186517726146774233
15361156 5 17845097259921773796
15927050 60 17620474607075253597
16110190 28 18338803411315000003
17974551 9 17703523133844427905
19611394 137 18411973664487611664
20775530 9 18192441976976752959
22122407 14 16200434658827300785
22440779 20 16338407880619432748
3380486 145 17988066885360649710
3383291 50 18410015421515323443
50009960 94 17829878086258623107
508706 21 18335130973906827903
54583773 228 18335994108759155558
613672 6 18342171155053571653
6371380 46 18268429041226907905
> <PUBCHEM_SHAPE_MULTIPOLES>
585.14
13.1
4.73
1.95
10.21
0.49
0.79
10.16
-4.67
-4.85
-0.33
0.71
-0.37
3.57
> <PUBCHEM_SHAPE_SELFOVERLAP>
1261.222
> <PUBCHEM_SHAPE_VOLUME>
317
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$