5320621
-OEChem-09042102423D
39 40 0 0 0 0 0 0 0999 V2000
4.6775 -2.1553 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -0.5016 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 1.9097 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6411 -0.1399 -0.7039 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 -0.8151 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 0.1491 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3503 -0.7026 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7164 -2.2623 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 -0.8856 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1920 0.0586 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 0.8253 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -0.5311 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 0.7777 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 1.4095 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 1.7955 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0968 -1.9043 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 1.2559 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 0.2304 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 0.5050 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 0.9813 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8991 -0.5294 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 0.0647 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2282 1.1833 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9709 -1.3166 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 0.3319 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3148 -1.0409 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6930 -2.6413 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0255 -2.3513 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3622 -2.9180 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 -1.0376 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 -1.3122 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 2.1501 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 2.8551 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4969 -2.3414 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 -2.3955 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 2.2687 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -0.7819 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -0.4999 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 1.9929 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5320621
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
4
12
5
9
14
11
2
3
8
6
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.08
11 0.03
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 0.56
17 -0.18
18 -0.14
19 -0.15
2 -0.36
20 -0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
6 0.3
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 7 8 hydrophobe
5 1 2 9 10 16 rings
6 9 10 11 12 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
00512FAD00000001
> <PUBCHEM_MMFF94_ENERGY>
39.2212
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.677
> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 9295291634184547847
10299344 5 18273217517096173967
11524674 6 16702302386719726959
11578080 2 16843299437128731450
12166972 35 18409451405355419101
12236239 1 18201719539579358865
12596602 18 18131072636593060769
12616971 3 16630235991713774157
13073987 5 18272367559810899840
13533116 47 18343020012601170616
13668630 136 18408603643187640886
13685833 64 18412262826632803042
13885169 127 18408038495392677421
13955234 65 18271517710901517304
14123256 34 18343025454282406742
14178184 131 18057604472728763943
1420 363 18186803595423589865
14251764 18 17918274272412312204
14341114 176 18410293640173463901
14461889 52 18264200490840352408
15183329 4 18409164415946330971
15348495 7 13973670780735967407
15352257 5 18409168839852407379
15716309 27 18341896316555518735
17844677 252 18411423899198227541
18222031 100 16515402971296127397
18335252 98 18262522614431540609
18643901 69 16660649609774635219
20645477 70 18411134702423492158
21150785 3 16515689952510237790
21197605 99 18342176708499845102
21267235 1 18271811190469380292
21623969 137 18272093798837935447
220451 1 17988643042412573341
22288116 15 13335031533970448801
2303208 19 18187366536792286341
23081809 10 17418370333387801229
23522609 53 17986137268820805913
23559900 14 18336539538744397641
3004659 81 18334292050924454872
328310 630 8070030004196546423
33532 11 18411135857775430655
3663271 9 17988648514617451657
4073 2 18186804728788606146
46194498 28 17748825237501437468
465052 167 18273215283760555878
5104073 3 18131067104211304176
5385378 56 15267073518610963701
59755656 215 17748543740712266899
9996256 80 18341895199473781123
999808 66 18259993686754937371
> <PUBCHEM_SHAPE_MULTIPOLES>
389
21.59
1.99
0.81
17.31
0.6
0.2
10.77
1.02
-1
-0.01
1.23
0.08
0.41
> <PUBCHEM_SHAPE_SELFOVERLAP>
811.731
> <PUBCHEM_SHAPE_VOLUME>
221.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$