131751086
-OEChem-03242310243D
58 61 0 1 0 0 0 0 0999 V2000
-1.5801 -0.5564 1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4159 -2.2401 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -2.5033 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 1.5605 2.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 3.0274 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 2.2800 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7528 -0.0159 -0.5904 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8876 1.0617 0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2619 0.3591 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 -1.1799 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2054 2.5016 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 1.7990 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 0.7106 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -1.7353 0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6826 2.8126 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 0.7762 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 -0.6494 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -0.5756 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1981 0.2534 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 1.6838 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 -1.0026 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -0.0216 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 1.3192 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 -3.0073 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 -0.4284 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 -3.7821 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2247 -1.1551 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 -1.2920 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 -0.2370 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 2.7134 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 3.2238 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 2.0901 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 1.8447 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 -2.3472 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.8450 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 3.8152 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -0.5335 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 -0.2849 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8740 -1.6191 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 0.8489 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 0.6132 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 -0.7766 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 -2.0548 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 -3.9375 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -2.4748 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 -3.2629 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 0.4585 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -4.4581 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 -3.7998 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 -4.2014 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1088 3.4790 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 3.0788 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 -2.1143 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -0.5431 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3010 -1.3556 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 -2.2567 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1574 -1.4942 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 -0.7783 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 23 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 21 2 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751086
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
7
2
12
11
1
5
10
4
6
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.56
13 -0.14
14 0.42
16 0.66
17 -0.14
2 -0.56
20 0.08
21 -0.15
22 -0.14
23 0.08
24 0.28
25 0.14
26 0.28
3 -0.56
4 -0.57
43 0.15
5 -0.53
51 0.45
52 0.45
6 -0.53
8 0.2
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 25 27 28 hydrophobe
3 9 18 19 hydrophobe
6 13 17 20 21 22 23 rings
6 7 8 9 11 12 15 rings
8 1 7 8 10 13 14 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
36
> <PUBCHEM_CONFORMER_ID>
07DA5CAE00000003
> <PUBCHEM_MMFF94_ENERGY>
119.366
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.79
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18189611812160362765
10906281 52 18266191534219883989
10948715 1 18260542278157674301
10967382 1 18409728430650227636
11315181 36 17774999043412918354
11578080 2 17485917837849372577
12403259 226 18337105782288777909
12403260 363 18337660949798265380
12422481 6 18193305042133645459
12553582 1 18265628602189721138
12592029 89 18261673671032413131
13140716 1 18337396049131836243
13224815 77 17988928915820760776
13583140 156 17167865244466225432
14142880 1 17986680272534076257
14223421 5 18194125337784247408
14790565 3 18339653234798444525
15163728 17 16300335078588917373
15420108 30 16043382303243350368
16752209 62 18411972547136938746
16945 1 18261659420715728307
17349148 13 18272365339644525706
17492 54 18187914033305632133
17492 89 18189616210703285538
19591789 44 18338515373639141663
200 152 17846212254631851060
20775438 99 16762208353914281775
21033648 29 17987496179271434920
22182313 1 18120085336960580393
22907989 373 18190198916872915293
2334 1 18121218950602228399
23402539 116 18341317903881224580
23419403 2 15551597582747186339
23559900 14 18411132567946416096
238 59 17177103212630617213
2748010 2 18266177429768479143
335352 9 18408885109579529588
350125 39 18410020939466779312
352729 6 18411986836360984446
5104073 3 18337673121993883384
57527585 103 18193022385571792915
59755656 215 18261670360266573805
9709674 26 18411134770773996244
9981440 41 18265044747950774603
> <PUBCHEM_SHAPE_MULTIPOLES>
541.01
8.28
3.53
1.48
9.3
1.11
-0.37
0.14
1.79
-1.35
0.23
-0.92
0.24
0.55
> <PUBCHEM_SHAPE_SELFOVERLAP>
1183.644
> <PUBCHEM_SHAPE_VOLUME>
292.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$