60193742 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 16 8 8 8 7 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 17 17 18 18 19 19 19 20 20 22 22 23 24 24 25 25 25 26 26 27 27 28 28 31 31 32 33 33 33 30 31 21 24 58 29 33 10 14 21 17 18 25 15 23 50 30 32 10 11 12 13 34 35 15 22 17 38 39 18 36 37 15 24 40 19 20 21 41 42 45 43 44 20 46 47 48 49 23 26 27 51 52 30 53 54 28 55 29 56 29 57 32 59 60 61 62 63 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 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 1 2 1 2 1 1 1 2 1 1 1 1 1 14 5 24 15 40 2 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 -6.9975 0.1324 4.3936 3.2311 1.2485 -3.1282 3.2789 -5.3888 -0.249 0.0093 1.0677 -1.3335 -0.7682 2.5182 2.2789 2.4477 -2.7241 -2.1892 2.4018 2.966 1.1716 1.3683 2.755 3.0115 -4.4854 0.6112 3.4089 1.2514 2.6301 -5.5244 -7.5119 -6.529 4.6471 -0.8397 0.1274 -0.7645 -0.0911 -1.0536 -1.4127 3.2783 3.1809 -2.7411 -2.4944 -2.1988 -3.4221 3.0967 1.4551 2.3861 4.0382 4.2633 2.4822 2.8884 -4.6903 -4.601 -0.4642 4.4858 0.6571 4.6889 -8.4752 -6.5948 5.1605 4.9455 4.9551 0.3721 4.3234 1.6679 -5.4319 2.4302 0.3316 -0.672 -1.4553 0.3862 1.7851 -0.379 -0.3441 0.5604 1.7074 0.2542 4.3013 0.2823 1.1285 5.2962 3.9257 3.6919 -1.751 -1.9024 1.9662 0.8625 -2.8841 -3.1227 -4.1109 -4.2276 -0.1585 -1.2612 -2.0859 -5.4864 2.4591 1.6712 -0.4115 1.2034 -0.3619 -1.3937 2.047 4.5016 1.281 1.1106 2.1798 -0.3362 6.1269 5.531 3.2386 3.8345 -0.478 1.3575 3.0211 1.1129 1.793 -2.8225 -3.145 -4.9764 1.8443 -1.5316 -3.1639 -4.853 -5.2596 -6.5179 0.5203 -0.2987 2.2231 -0.6801 0.4806 -0.4371 0.4097 -0.3486 0.2911 0.957 0.2737 1.1226 -1.1588 0.7437 0.4927 -0.6114 0.9731 -1.2353 -1.7337 -1.9687 -0.1256 -0.0221 0.091 2.1669 -0.5629 -0.3943 -0.1181 -0.6075 -0.4662 -0.1821 0.6153 0.1095 -0.5192 0.8161 2.0429 -1.6715 -1.7357 2.184 0.8229 0.0328 0.1643 1.4272 -2.2891 -0.9232 1.5502 -1.6993 -2.2042 -2.5729 -2.0909 0.5325 2.9084 2.4349 -1.613 0.0082 -0.5294 -0.0059 -0.8903 3.1325 1.0234 0.0511 -1.2507 0.51 -0.7198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BCE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18118107088415477770 10319688 140 18409173242225092783 10411042 1 18195248806339323407 10483366 6 18264225732880615868 11014199 57 17976826385080363998 11445158 3 17970042634507843004 11763715 3 17903944178501372982 12788726 201 17325209524461290971 13617811 41 18336555928703447022 13692114 37 17835790173228619579 13757389 114 16895132794035183237 13785724 45 18197507225192834623 13911987 19 18190770642351630412 140371 6 18408045095639352616 14114211 80 17831880297106765621 14790565 3 17762059135309143719 14863182 85 18340199795367219224 15250474 111 18127399280404856151 15324884 4 17977348725991855740 15420108 30 17831289876268004264 15968369 26 18334287708359513159 16090146 7 18126584533403418720 17492 89 18341611478566914851 17686467 74 18055062161342897242 18393751 57 18198316612233362856 19319366 153 18058159716976916845 1979834 28 18340757221686489977 20739085 24 18338785763373917808 21033650 10 16734962108127564607 21049683 271 18341335475389264078 21716022 299 18267043686207483100 23559900 14 18411693258767885465 239999 70 18187640332320018955 24771750 20 18116727398537861796 255183 451 18269841921609389511 2747138 104 17983567504231167954 3388396 114 17758724042328955270 3421961 26 18342172220421979251 4144715 1 18336266744165741065 4409770 3 17112695886985554156 46194498 28 18260263075514205365 5309563 4 18125158230224672207 57527306 92 15769484439649545480 6679774 75 18116983576652980466 70251023 43 18195248810581329402 7970288 3 17981325590967922063 9658208 31 17622167188196506985 9831232 110 18408605855940038111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.44 12.64 7.84 1.41 33.43 2.2 0.26 7.79 1.31 -16.01 -3.94 -1.33 -1.43 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 9 27 7 23 11 31 19 6 16 25 10 29 15 4 24 13 17 2 26 8 30 14 18 3 21 20 12 5 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.08 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.27 18 0.27 19 -0.2 2 -0.57 20 -0.2 21 0.63 23 -0.15 24 0.28 25 0.45 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.2 31 -0.11 32 0.08 33 0.28 4 -0.36 41 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 30 31 32 rings 5 7 11 15 22 23 rings 6 22 23 26 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings 33 1 1 0 0 0 0 0 1 1