21252277
-OEChem-03232313173D
74 77 0 1 0 0 0 0 0999 V2000
-0.5809 1.6519 1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9546 -2.2978 1.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 0.6442 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 0.1668 -0.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0164 -0.9990 -0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4934 -0.9604 -0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0772 0.3955 -0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2305 -0.2326 -0.4923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2605 1.4919 -0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6333 0.4952 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8056 -2.2379 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 1.6162 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 -1.7618 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 -2.1811 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2940 -0.7596 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7476 -2.0776 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 0.2021 -2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 0.4977 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9535 0.6097 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 1.7224 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 -0.7167 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 -0.0420 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 2.0086 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 1.7593 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3453 0.5638 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9186 0.0636 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2402 -0.5393 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5249 0.0385 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7866 -0.6607 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 1.5390 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 -0.9192 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 -1.0016 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 0.3966 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 -0.0621 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 2.3515 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 -2.5975 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -3.0632 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 1.7696 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5963 2.5223 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -2.2560 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -2.0306 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -3.0971 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 -0.7428 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 -2.1737 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2381 -2.9137 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 0.2654 -2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -0.6850 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 1.0721 -2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 0.3118 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5526 -0.2249 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 1.5320 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 0.6398 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6911 2.6526 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 -0.7993 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2315 -1.5535 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5177 0.5201 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8543 -1.0860 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 2.5114 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 2.2673 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1895 2.5020 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 2.4577 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -3.0903 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 2.6708 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 -0.4808 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 1.1073 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2174 -1.6201 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2839 -0.4280 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4981 -0.1013 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6816 -0.2485 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8955 -0.5453 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7499 -1.7319 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5675 1.7376 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 1.9530 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 2.0928 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 58 1 0 0 0 0
2 14 1 0 0 0 0
2 62 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 2 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
21252277
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
11
17
20
16
21
14
18
3
9
15
12
6
7
13
8
10
4
1
19
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
14 0.28
2 -0.68
20 -0.29
21 0.06
24 -0.14
25 0.49
3 -0.57
53 0.15
58 0.4
62 0.4
63 0.15
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
3 28 29 30 hydrophobe
5 18 22 26 27 28 hydrophobe
5 4 5 8 11 13 rings
6 10 15 20 21 24 25 rings
6 4 5 6 7 9 12 rings
6 6 7 10 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
2
> <PUBCHEM_CONFORMER_ID>
014448B500000005
> <PUBCHEM_MMFF94_ENERGY>
100.6506
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.991
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260266386316844464
106641 1 18341896316555798371
11135609 201 17704066304644814521
11456790 92 18271801303032802504
11534866 41 17313108549058699235
11578080 2 17416108706298345282
11646440 116 18411418423315132064
12236239 1 17632854235085679854
12596602 18 18131072653820558315
12788726 201 17275103886404551096
13073987 5 18337388228022939017
13140716 1 18193554703854947140
13540713 4 17971464105247019934
13668630 136 11314029076110191681
13782708 43 13551460454305441816
13811026 1 18187085066627650755
14251764 18 17989203776616368437
14394314 77 18202284697926978521
14849402 71 18059856220859734769
15188451 53 14923940154528638007
15475509 35 17023455331983351098
15840311 113 18202568397042386209
20028762 73 11746929893378081208
21150785 3 8646771092655907560
21267235 1 18336550421911782038
21623969 137 18333171665265211483
21781051 124 17895772758882610146
21792934 111 18336542729535677365
22149856 69 18336562516787581585
22224240 67 18413390943434204643
22956985 138 15359639109447480658
23559900 14 18270951441370469936
23576562 1 11743255351519492161
24771293 8 18129373955247220204
249057 3 9943802292376196977
3004659 81 9799689286101380007
3178227 256 18334858342014636800
3383291 50 17168440346027028715
34934 24 18272922856485501494
4093350 32 17203896240582265630
4340502 62 18187083953234264290
465052 167 16587739841935999244
5104073 3 18189330169806690809
5283156 175 13117998899372265443
59682541 35 18261394485468346249
59755656 215 18410849933581658982
6081469 158 12175632780367988696
> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
19.49
2.18
1.5
24.36
0.47
-0.38
-3.6
11.83
-1.15
0.13
0.33
-0.17
0.43
> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.295
> <PUBCHEM_SHAPE_VOLUME>
338.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$