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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -4.6461 1.8262 -4.3845 2.3829 6.1629 0.5718 -3.4722 -1.865 3.6183 -1.0338 -0.65 0.1907 -2.3568 -0.9874 -2.1681 -3.5469 0.0787 1.6839 -0.5042 -4.1699 -4.4176 1.4735 2.7565 0.2426 -5.5304 2.2307 1.6229 4.5649 4.3489 -6.4358 5.4614 5.2496 1.702 -1.2765 -0.4734 0.9158 -0.0315 -2.4657 -2.4001 -4.1545 -2.5364 -3.4543 -5.0257 1.9723 3.2937 2.293 -0.2892 -6.1042 -5.1025 3.3059 -5.0433 4.0449 5.1896 4.9588 3.6472 -5.8915 -7.2407 -6.8989 4.8867 6.2069 5.8384 4.6664 0.9956 1.2282 2.4577 2.3874 -3.2934 -2.9106 4.7406 -0.6575 -2.2543 -0.874 2.4714 -1.9302 -1.0942 -1.8741 -1.7295 -1.5287 0.4523 1.1549 0.6143 1.3469 -2.903 2.6176 1.0641 -1.6773 1.2374 -3.109 3.7749 -0.9639 2.3875 3.6367 -2.032 -1.7538 -1.9694 -0.7975 -0.5252 5.9915 -2.7366 -1.2801 -1.0434 -2.525 -2.6183 -1.2115 0.9925 3.2261 1.0361 0.4322 0.2773 -4.0436 -3.2267 4.7162 -0.3608 -0.3128 2.2947 2.6522 -2.0955 -2.9283 -2.6416 -1.6152 -2.5817 -1.4548 -2.642 0.1148 -0.9001 -0.4262 0.3959 6.0167 6.2508 6.7587 1.6058 -1.7923 -0.2945 -0.7841 0.4239 -0.1738 0.3682 0.0536 0.3416 0.426 -0.8559 1.1225 1.0839 0.2398 0.2616 0.4419 -0.0216 -0.6346 -0.1237 1.7627 -0.2792 -0.1983 0.4012 -0.3756 -1.0061 -0.4514 -0.5358 -0.7779 1.6042 -1.6745 -0.8121 1.5136 -0.859 -1.1027 -1.7574 1.566 1.8418 1.0683 2.1328 -0.3853 0.0169 2.5918 2.0234 -0.147 0.1988 1.3871 -0.4377 -0.2957 -1.7748 -0.584 2.4528 -1.7387 -0.6692 1.8165 2.4347 -2.4018 -2.2094 -0.9443 -1.0127 -1.6072 2.4311 1.3928 -1.6957 0.094 -1.0576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C8D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.2751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.308 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263937553644338486 10675989 125 15965944377872654031 1100329 8 18336838493921316665 11578080 2 12318917768387368851 12553582 1 18336554802688597028 12788726 201 17899148122224896440 12857493 111 18336814335078982333 13140716 1 18337964470715635968 13540713 5 18200609098172405393 1361 2 18339357569518202842 13782708 43 17774163380116922358 138480 1 18409172120985589556 14020679 6 17969525756731539467 140371 6 18412265055964312811 14394314 77 18409457968735431844 14784336 7 17914332639586705905 15439362 3 18118396474474065989 15840311 113 17127065499671606361 15927050 60 17618226543244429374 15961568 22 18410857625525272518 167882 2 18119807168997840015 17627616 140 17833269001349946238 17980427 23 18342741789072835135 18393751 57 18055604409442792778 19611394 137 18042984236174603970 20771845 165 17896871256887646461 21344244 246 18050559940093450143 21796203 349 17974046987453374064 2260408 40 17559140768622561939 23559900 14 18264201573034733073 24771293 8 18343017809657370920 24771750 20 18044945816262244383 25019877 29 17346592006877243286 25147074 1 18202293519994765971 3380486 145 18191597345693382073 4280585 95 18337658729543162507 463206 1 18262253165436988234 469060 322 18410860923849055898 5309563 4 18409725145660090444 57527293 21 18127972997076657131 6004065 56 18339072817228094622 6669772 16 17906175401036903236 9777508 108 17400642624008585168 9961470 85 17837199743098872160 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 629.85 11.69 6.22 1.37 2.8 9.36 -0.19 -8.5 0.29 -4.42 2.17 0.41 -0.44 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1356.294 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 39 22 15 24 44 55 72 25 49 46 64 4 62 69 45 60 3 52 8 31 50 34 10 66 26 65 58 67 33 5 63 2 20 51 42 41 21 61 56 13 53 12 32 6 29 68 35 28 59 14 54 36 9 43 37 16 18 17 47 71 11 70 40 30 23 7 48 19 38 57 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.68 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.57 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.33 24 -0.15 25 0.06 26 -0.15 27 0.08 28 0.27 29 0.27 3 -0.57 31 0.28 32 0.28 33 0.28 4 -0.36 41 0.27 44 0.15 47 0.15 5 -0.56 50 0.15 51 0.4 6 -0.51 7 -0.66 8 0.03 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 cation 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 26 27 rings 6 5 9 28 29 31 32 rings 6 7 10 13 14 15 16 rings 33 1 1 0 0 0 0 0 1 1