60189954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 27 27 28 28 29 29 29 30 30 31 31 33 33 33 32 18 53 19 26 33 9 10 16 12 14 19 13 17 21 9 10 11 12 34 35 36 37 13 15 38 39 14 18 40 17 20 22 41 42 23 43 44 24 25 45 46 47 48 27 28 26 49 29 50 51 26 52 30 54 31 55 56 57 58 32 59 32 60 61 62 63 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 6 13 18 40 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -7.0432 4.3433 1.7505 2.6803 -1.7409 1.4408 3.14 0.1434 -0.7083 -1.185 1.2444 0.7144 2.3404 2.6344 1.3636 -3.0666 2.573 3.8681 1.142 0.5942 4.3661 -4.1292 3.0428 0.0066 1.0533 2.2601 -4.7575 -4.4854 -0.2002 -5.742 -5.47 -6.0983 3.9252 -1.02 -0.2726 -1.1246 -1.6712 1.4291 -0.0788 2.7972 -3.2947 -3.1399 3.6447 4.6852 -0.3519 5.2064 4.4232 4.3811 3.989 0.2436 -0.9118 0.4522 5.1224 -4.4877 -4.0119 0.692 -1.0276 -0.4453 -6.2309 -5.7489 4.1051 3.8869 4.757 1.2537 -3.5401 -4.2364 5.4318 0.151 -2.6723 0.5709 -0.8046 -0.2482 -0.7825 0.1356 -2.2044 -0.4401 -1.8921 1.5458 -0.2573 1.7908 -2.321 -3.8524 2.6572 0.4042 0.1462 3.0818 -4.6885 3.9531 4.1604 1.3859 -0.7191 -5.8971 1.76 -0.3451 0.8945 5.5782 -1.0086 0.5789 -0.3724 -1.7636 -2.1695 -2.8935 -2.1017 0.2236 -1.3363 -2.4705 -1.5978 2.5334 0.5773 -0.5956 1.1281 3.1874 -5.0134 -4.094 4.8026 -3.8003 2.0705 -1.6914 -6.5321 -6.5041 -5.6098 2.7253 -1.0192 6.6522 5.1524 5.1785 -2.0035 -0.0146 -1.541 -0.3665 1.2597 0.1528 -0.5608 1.0674 2.232 0.2657 0.4894 1.3579 -0.1078 -0.2703 0.4099 1.6914 -0.2561 0.5231 -0.5383 0.8138 -1.3145 0.7042 -0.5276 -0.0047 0.5478 -0.1125 0.8239 -0.3302 -0.8845 -0.0905 -1.2447 -1.1247 -1.0463 2.9617 2.8015 -0.7485 0.197 2.1885 1.6535 -1.3347 2.6527 1.8907 1.5847 0.4571 1.3304 -0.6375 -1.7469 -2.1336 -1.0425 1.0135 0.0061 0.8633 0.5057 1.6237 -0.4334 -0.9133 -0.5026 -1.9128 0.002 -2.0491 -1.1618 -2.0548 -0.4563 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966D0200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.9322 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.08 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18121469442624721442 1100329 8 18195260021416129584 12788726 201 17612596622370632162 13140716 1 17905918077563313064 13690498 29 16903301607016356079 13911987 19 18264228936504212310 13944108 23 18189613848318753301 14068700 675 18058162822137948114 14294032 229 17617674592670396801 15082195 135 18339350964185250155 15439362 3 18338233889898884180 15444296 8 17190953652825522639 15484559 13 18340772554720301910 15664445 248 18269841921482704326 15950262 2 15359699784460552830 17899979 129 18409452501041571677 17980427 26 17170929712580572288 18681886 176 18411974737454748482 20642791 105 17694210476293652960 21033648 144 18117005579427695273 21033648 29 17313384574022655433 21133410 171 16815985021411551451 21304303 282 17408773954508166784 21857420 4 17903068937117543388 21968339 14 18261945242009600767 22033318 11 17338469708741033825 22121540 332 17531789316989718028 23559900 14 18342162355330285779 238 59 18338524135129644331 23929065 36 17118589819409425296 24771293 8 18272368617116107802 376196 1 18114460171180270841 44317340 157 18408604786651293793 46194498 28 18262794061155507031 5223283 242 17834383529222600069 59025328 239 17982162315136950843 5969126 39 17907017275384721526 6004065 56 18411133619580355650 6677587 24 17757223307456523365 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 639.3 11.07 7.97 1.46 20.48 2.78 0.15 -9.45 -5.48 -10.34 -2.76 1.19 0.08 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1394.848 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 9 11 13 10 6 15 14 12 3 5 2 4 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.68 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 33 0.28 4 -0.36 45 0.15 49 0.15 5 -0.69 52 0.15 53 0.4 54 0.15 55 0.15 59 0.15 6 -0.66 60 0.15 7 0.05 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 7 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 22 27 28 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1