56846668 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 9 9 9 8 7 7 7 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 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 16 17 17 17 19 19 20 21 21 22 22 24 24 25 25 26 23 23 23 14 13 18 7 18 38 20 39 9 10 16 17 13 27 28 14 29 30 12 13 14 15 19 31 18 20 32 33 34 35 36 37 21 22 23 24 40 25 41 26 42 26 43 44 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 12 11 15 19 31 3 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 -3.4353 -4.6798 -3.602 1.8395 0.9035 -1.36 -2.5278 4.095 3.1833 3.7142 1.2558 -0.2255 1.7091 2.2338 -1.0451 5.5598 3.9688 -0.3784 -0.5725 -2.3517 -0.5093 -0.9535 -3.5155 -0.8271 -1.2712 -1.2081 3.4469 3.3642 4.2606 3.9755 -0.4657 5.7115 5.8617 6.2376 4.2475 2.9511 4.6306 -1.2386 -3.431 -0.2727 -0.9904 -0.7907 -1.563 -1.4573 -0.4985 -1.264 0.6146 1.5791 -2.2896 -3.0233 -2.5598 -0.4104 -1.6429 0.338 -0.2569 0.0803 -1.343 0.6403 -1.0398 -0.8737 0.5156 -2.1704 1.3968 -1.3742 2.593 1.4054 -0.6308 3.7979 2.61 3.8064 -2.3992 -2.1059 1.2874 -0.2511 0.1646 -1.5345 -1.4239 -0.0201 -0.0126 0.8948 1.3841 -3.9278 -2.8758 2.6102 0.4992 4.7278 2.6177 4.7441 1.9732 0.3553 0.1064 1.9331 -0.7364 -1.0639 -0.6058 -0.1339 -0.277 1.1483 0.5412 0.6667 -0.1271 1.2407 0.1363 -0.0353 -1.3613 -0.6012 -0.0182 0.0837 0.6964 -1.36 0.6288 0.0694 -1.987 -1.2724 0.475 -1.2568 1.2052 2.0364 1.736 0.8257 -0.9336 0.0786 -2.2803 -1.4979 -1.2662 -1.4998 -0.9304 1.7554 -1.9574 0.6292 -3.0332 -1.7603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363694C00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.6155 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18342472448496970939 10165383 225 17329176584084588380 10369192 42 17055541538383261416 10759866 29 18042120956284612218 11582403 64 15216664028830081669 12011746 2 18343017779291704799 12054548 360 18338799021795405612 12173636 292 18053101718486601148 12403814 3 18408608045639856490 12422481 6 17975162879780305697 12553582 1 18336821000213473682 12633257 1 17917720097209023874 12714826 92 18410286987274118088 12788726 201 18113894936066825624 13140716 1 18270677709460424970 133893 2 17175448812517982029 13583140 156 16881618237273153936 14251751 93 18189051998055358986 14363568 33 17974306600803915161 14713325 29 18191594047263551992 14910302 57 18059031501202328518 14955137 171 18122088608597262467 15219462 58 16660646228823139384 1601671 61 18409456881944474089 16945 1 18060429014113105659 17357779 13 18338780278658261989 1813 80 18188767395698839689 19591789 44 18199754648086964834 20600515 1 18058468623508950332 20691752 17 18264756839350197298 21029758 27 18262808474664786403 21033648 29 18131345332894021435 21285901 2 18271536307502948695 21330990 113 18342748381436080385 22182313 1 18128252286426249238 22907989 373 18334853866595502260 23419403 2 16406130344789885587 23557571 272 18261678081952997100 23558518 356 17972607580080811963 23566358 2 17985272872345014206 238 59 17696441045488057397 2748010 2 18126823096939270592 350125 39 18194690254695767646 352729 6 17764584322560057282 4409770 3 18264756684409198991 46194498 28 17041147852532286327 5080951 261 17273102810171871510 5845 1 9652728737731249421 6287921 2 17622159487498668376 6992083 37 18269842067838425635 81228 2 17970924271139933465 90316 7 18192966396387918570 9981440 41 17621833727214402448 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.43 7.29 3.91 1.47 5.9 2.51 0.05 -2.65 0.67 -3.48 -1.41 -0.11 0.67 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1093.401 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 1 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.34 10 0.06 11 -0.12 12 0.42 13 0.03 14 0.49 15 -0.12 18 0.49 19 -0.14 2 -0.34 20 -0.04 21 -0.15 22 -0.15 23 1.16 24 -0.15 25 -0.15 26 -0.15 3 -0.34 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 18 cation 3 8 16 17 hydrophobe 5 6 7 15 18 20 rings 6 19 21 22 24 25 26 rings 6 5 11 12 13 15 18 rings 6 8 9 10 11 13 14 rings 26 1 0 1 0 0 0 0 1 34