91451
-OEChem-09232115463D
56 59 0 1 0 0 0 0 0999 V2000
3.6335 -0.0476 1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -0.1969 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 -0.2473 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -0.2552 -0.1638 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3380 0.9606 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1072 0.9297 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8058 -0.3782 0.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2875 -0.4719 -0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5568 0.1511 0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5125 -1.5072 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -1.6446 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 2.1577 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 1.6696 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 2.1544 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 0.8719 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -0.3946 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -1.5582 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 2.0214 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3132 -0.8557 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7362 -0.5923 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 0.8663 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -1.5791 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1702 -0.2092 0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1472 -1.8445 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 0.9524 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 0.9671 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 -0.3029 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 -1.4714 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -2.4092 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -1.8989 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -2.5036 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 3.0350 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 2.4444 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 1.9220 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 2.2089 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 3.0407 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 2.3450 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 0.4506 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 -1.3020 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -0.4689 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -1.3975 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -2.5550 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 2.9389 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 -0.1762 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 -1.8736 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 -0.8289 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 1.8396 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7794 0.7129 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -1.9102 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 -2.3235 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 0.0506 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 0.4020 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6809 -1.5886 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 -2.4682 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 -2.4248 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 -0.9339 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
91451
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.14
15 -0.28
18 -0.29
2 -0.57
20 0.45
21 0.14
23 0.28
24 0.06
3 -0.68
43 0.15
52 0.4
56 0.4
8 0.14
9 0.34
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
5 4 5 9 12 13 rings
6 4 5 6 7 10 11 rings
6 6 7 8 14 15 18 rings
6 8 15 17 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0001653B00000001
> <PUBCHEM_MMFF94_ENERGY>
76.677
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.765
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676492739206187769
11578080 2 16843587521775053258
11963148 33 18334853944032384395
12011746 2 18409727366421413439
12107183 9 17540526925214896008
12166972 35 17822015310760877836
12236239 1 17676773097670573740
12403259 226 18408598158720560828
12403259 415 18260258663944703388
12553582 1 18338504296501506925
12633257 1 16845290574601333041
12788726 201 18130802156348168376
13140716 1 18267016348276413235
13224815 77 18412262856544749313
13288520 33 18410013208694133260
13533116 47 18040429962761109282
13675066 3 18202278134414388328
13862211 1 18411696591330288543
14115302 16 17822018639397357566
14178342 30 18196933271143187744
14341114 176 18407762546841085680
15196674 1 18410011069705675665
15209289 33 18335138687129943066
15788980 27 18272085011086551079
17349148 13 18259702293880815466
17492 89 18337106860478816506
1813 80 17458343052355099452
18186145 218 17968366931452423796
19141452 34 17704070728999375031
19591789 44 18339078314828671931
200 152 18201999923850361817
20028762 73 18272646878687966151
20261772 1 18130784581304426407
21033648 29 17346020187224933601
21267235 1 18410863143861642611
21279426 13 18265050236807468391
21682296 61 17987245425869251206
221490 88 18336270145025101640
22182313 1 17845099471449629477
23402539 116 18343294885859635055
23522609 53 18120688826831662828
23557571 272 18201727214775438125
23559900 14 18410290345712092768
296302 2 11815897859852013205
3004659 81 18186801387272530825
335352 9 18410293606108962485
350125 39 18409451370900286980
3545911 37 18408887321851722431
3680242 22 18336830801423672385
4214541 1 18409166580609646497
465052 167 18409733962927054290
5104073 3 18413388743519393505
542803 24 17458065962523893902
59755656 215 18336268955092826959
633830 44 18410567431353241062
9709674 26 18263927802997314235
> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
11.76
2.1
1.1
3.47
0.54
0.29
-2.92
-1.12
-0.21
-0.22
-0.51
-0.23
-0.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.758
> <PUBCHEM_SHAPE_VOLUME>
262.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$