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10074138 170 18409449163434491624 10411042 1 18118399776950982342 1100329 8 18265062504099111893 11115154 58 17843938517164455597 11136131 41 17756141194804475115 11331351 85 18198339761195022811 12608794 3 18335713701974267353 12741549 16 18057041526721591659 12788726 201 18264746827454324039 12988421 55 18052816940701262536 13140716 1 18337109093634365982 14068700 675 17914042351416543679 14150022 121 18341609382723491360 14395042 24 18336558196229563883 14790565 3 17904757774377929538 15042514 8 18335418010565701142 15131766 46 15694874973660153128 15775530 1 18199209316364069246 15950262 2 15552222960345298289 16114785 44 18201160940960155907 17686467 74 18191858128461626968 17913733 40 17907584631700327816 18393751 57 18121788226917000280 19301679 30 18337400417510260858 19319366 153 17695061106903563569 21120745 212 18194139605550067284 21236236 1 18339069385976772636 21756936 100 17344898616893811208 21796203 349 17610935617227096538 23559900 14 17757824903325816975 255183 313 18265340512283594344 283562 15 18267010675215497989 3504750 166 18261940883193308506 4408954 87 17986414208722593065 4409770 3 18114446886804135493 469060 322 18114754715711554805 508180 173 18049130519306472607 59755656 520 17984426235511908104 6376802 137 18059285565513242817 6677587 24 15006348358036634110 6691757 9 18265885862204263464 6695519 79 17908718228088559425 6697151 62 17905021996503271647 6698420 124 17913774912767158488 9658208 31 18055090782671472516 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 671 12.5 8.07 2 36.74 1.43 -1 3.34 -7.12 -16.14 -1.94 -1.87 -2.39 -2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1416.367 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.9 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 18 6 5 29 23 34 31 20 4 13 35 26 24 22 15 14 27 2 28 12 25 7 21 3 8 36 16 19 30 11 17 32 33 9 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 0.37 12 -0.14 14 0.41 15 -0.14 17 0.19 18 0.31 19 -0.15 2 -0.5 20 0.4 21 0.54 22 0.28 27 -0.15 28 -0.15 29 0.03 3 -0.68 30 -0.15 31 -0.15 32 -0.18 33 -0.29 34 0.14 4 -0.57 47 0.37 48 0.15 5 -0.6 6 -0.65 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.41 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 6 donor 1 7 acceptor 4 17 23 24 25 hydrophobe 4 9 10 11 13 rings 5 5 8 12 14 15 rings 6 26 27 28 29 30 31 rings 6 7 12 15 18 19 20 rings 34 2 1 1 1 1 0 0 1 2