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59 60 61 62 63 -2.6539 -4.3908 -5.6686 6.1009 1.9255 -0.1491 0.0111 -1.9275 7.1369 8.5428 8.229 4.8068 3.9172 4.1081 2.5416 2.729 0.5288 -1.4907 -1.334 -2.1493 -2.2732 -3.5527 -3.6693 -4.31 -1.5226 -1.902 -0.74 -1.4989 -0.3367 -0.7161 -3.6563 -6.3499 -0.2862 6.799 8.7833 9.0944 8.5664 8.2586 4.9566 6.0123 3.792 4.391 4.6987 3.9869 1.9446 2.6306 2.8292 2.2565 -1.7271 -4.0774 -2.6712 -0.4421 -1.7998 0.2719 -4.388 -3.0824 -3.0347 -6.1444 -6.0529 -7.4243 0.6796 -1.0181 -0.1908 -3.8334 4.2418 1.8005 1.4084 1.0136 2.0844 -0.3 -1.6147 0.5312 0.5843 1.118 1.2291 2.4572 -0.0147 2.2585 -0.2064 0.9265 2.008 -0.3407 0.7806 3.1528 0.7127 3.0935 1.8723 -2.9088 -4.0042 -3.0986 -5.2892 -4.3836 -5.4789 5.4514 1.6011 -6.8527 -0.4651 1.3005 -0.3458 0.5461 2.1918 1.1124 1.2405 2.6478 3.3483 -0.9204 0.0771 3.1435 2.2216 -0.4666 -1.0558 4.0819 -0.2302 -1.6091 -2.2635 -6.1342 -4.5188 6.2615 5.4422 5.6793 2.4254 0.6493 1.5729 -7.088 -7.6021 -6.9429 2.0122 -0.2014 0.1532 -0.5412 0.0586 -0.0297 0.2794 0.5026 0.0389 -0.4827 0.8843 0.1143 -0.0973 -0.4391 0.5388 0.1937 0.1046 0.0155 0.32 0.1941 -0.1143 0.2398 -0.07 0.1073 0.1396 0.9155 -0.9994 0.5522 -1.3624 -0.5867 -0.3796 -1.0845 -0.9764 0.3096 -1.2589 -0.5461 1.74 1.024 1.1967 -1.5429 -1.1719 0.3324 -0.2622 -1.5273 0.2907 1.6317 1.2546 -0.3147 -0.2506 0.3706 1.1955 -1.6278 1.1658 -2.2526 -0.4667 -1.3126 0.493 -1.7747 -1.5362 -0.8833 -0.5184 -0.6561 -2.0638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043916A800000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 125.953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17834675995095272517 10411042 1 17905049505631327643 10675989 125 17764876792943689480 10864689 126 18268161864523425550 10940486 97 18262523705807356636 11377469 6 17315351681538481678 11763715 3 17542241489313633148 11991303 11 18260261988243693807 12107183 9 17476379656569117259 12758862 11 18343863347206196144 12788726 201 18190169281772912515 13540713 5 17626376824269264553 13690498 29 18050591808876984444 138480 1 17402051093744678515 14844126 61 18264773327708515482 15042514 8 18193280912701089377 15230672 131 18337674110607098094 15400415 2 18339643331183835828 15439362 3 17906454329372664277 15664445 248 17617094703123509962 15705408 1 17761212120561342599 15927050 60 18411416181384771670 15968369 26 17975412413006244159 19301679 30 17977108182396724554 19311894 1 17762334022329522098 20505436 4 17967246477901840328 21133410 171 17258439869207124242 21133410 230 17759291432688703067 21133665 82 18338237064564927126 23559900 14 17402323777498295321 23569943 247 14403531329217534092 249057 3 18408604781924180236 25019877 29 18410016494486891245 3383291 50 18412544335890404025 3610482 184 17749970967672932612 4017518 198 18411419475782450118 4073 2 18338515344286527208 4409770 3 18338234989626562411 4874694 18 18343576340616796086 5080951 261 17970325183574192212 513202 73 18120946250360404634 5265222 85 18339640040895651720 59755656 520 18409160013219659436 6669772 16 18270403780445854527 6691757 9 18342181076665590872 6700243 42 17622207780622986468 6898599 12 18263654029208760852 7970288 3 17475513254396559734 9896288 288 18335426793863668162 9981440 41 18335427803381254305 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 635.21 15.42 9.23 0.97 38.22 16.29 -0.08 -17.89 0.72 -13 1.57 -0.31 0.94 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1369.82 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 6 38 29 20 32 51 18 12 28 15 49 45 56 22 24 39 25 46 35 53 13 47 23 11 37 58 54 7 26 21 42 33 57 3 10 16 17 5 31 44 48 8 43 50 52 14 40 41 9 55 4 27 1 2 36 19 34 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.19 10 -0.2 11 -0.2 12 0.27 15 0.37 16 0.37 17 0.72 18 0.31 19 0.41 2 -0.36 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.1 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.14 31 0.28 32 0.28 33 0.14 34 0.1 35 0.1 36 0.1 37 0.1 38 0.1 4 -0.79 40 0.36 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 8 -0.6 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 8 donor 4 5 6 7 17 cation 6 18 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings 6 5 12 13 14 15 16 rings 6 6 7 17 18 19 20 rings 33 0 0 0 0 0 0 0 1 3