164615
-OEChem-09042103113D
35 37 0 1 0 0 0 0 0999 V2000
0.6294 1.2352 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8121 1.5021 0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 2.5752 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 0.0797 -0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 -1.8252 1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 -0.1139 0.3894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7696 -0.9846 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 -0.9131 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 -0.0653 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 0.2774 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 1.4596 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 -2.0011 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 -0.9759 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 0.8906 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 0.3726 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4578 -1.9068 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 -0.7231 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 -0.9306 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 0.9356 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 0.0251 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0233 1.0866 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -0.4799 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5475 -0.6199 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 -2.0182 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -2.9274 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 -1.7217 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 1.6023 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 -2.7561 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -0.6700 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7314 1.7025 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7724 1.3580 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 -2.4088 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8019 2.0927 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1136 0.9845 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6811 0.9378 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 11 2 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
164615
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
6
5
19
11
16
10
9
7
12
17
2
8
15
3
18
4
13
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 0.09
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.08
21 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.36
5 -0.53
6 0.42
7 0.14
8 -0.14
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
6 1 6 7 8 10 11 rings
6 8 10 12 15 16 17 rings
6 9 13 14 18 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
38
> <PUBCHEM_CONFORMER_ID>
0002830700000001
> <PUBCHEM_MMFF94_ENERGY>
72.8881
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549
> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18410006654458696541
10912923 1 16343705434636548323
11045977 3 18335422374104449343
11405975 8 18407763638221676049
11471102 20 18343302569956768100
11545043 162 17967540098993251227
11796584 16 17676490523399169826
12236239 1 16630525128995952269
12403259 415 18261397771107595851
12596602 18 15985094232500988703
12670546 56 17203891846683048209
13134695 92 17917704699946686648
13140716 1 17984415511120696416
13533116 47 17346596340140145078
13544592 145 18333453123352073139
13675066 3 18408605893866418514
14341114 176 18410017632515956729
14386348 63 18335141985907282967
14573314 32 18260830371404545247
15219456 202 18410013255727783403
15242439 84 18261111850961150559
15788980 27 18410575093411516071
15961568 22 17313671576411397452
17138139 8 16198426989545353087
17349148 13 17275109413853237574
17844677 252 18273220767874993513
18222031 100 17917714548549179094
18785283 64 18192151714507867644
200 152 17846777395482628489
20645477 56 17967531247392603973
20645477 70 18201999880995816662
21033648 29 18339348725906324809
21033650 10 16734683953044496796
21065198 57 18408888464244276051
21065201 7 17748824133420093459
21267235 1 18201164256880922430
21682296 61 17916032252561433670
221357 26 18339917122115777717
221490 88 18337679705883465170
2215653 11 18410007711336474231
22289505 5 18411978036094665196
23402539 116 17821725052934710111
23557571 272 18040714719029426589
23559900 14 18259985972170363839
239999 70 18408326579870388786
26918003 58 18411982450993783459
2871803 45 18337675213690590790
29717793 49 17346600729306357141
3004659 81 17823137826993522850
351380 180 18410290311473251439
4015057 19 18270389603592142665
4072396 5 18340472414527073538
4073 2 18260551151581291531
4214541 1 18408324367629655625
474 4 16485828398095566544
5104073 3 18341052926005689256
5283173 99 18263922138220885077
542803 24 16487258772270435179
59755656 215 18041839511161721367
633830 44 17894905286851388879
7495541 125 18334582364590439318
9709674 26 18262523718206727635
> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
12.59
1.95
0.98
7.33
0.24
-0.02
-0.49
1.41
-1.53
-0.16
0.74
-0.18
2.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
887.617
> <PUBCHEM_SHAPE_VOLUME>
215.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$