16194416 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 16 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 17 20 20 21 21 22 23 23 24 24 26 27 27 28 28 29 30 30 30 18 22 26 29 25 30 19 10 11 14 7 16 18 22 18 19 16 40 13 15 20 21 13 16 19 31 17 32 17 33 34 23 35 24 36 26 25 37 25 38 27 28 39 29 41 42 43 44 45 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 12 16 19 13 10 31 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 -3.5813 -5.1113 3.8824 0.8731 2.8994 -1.7355 -2.7587 -1.1844 -0.2875 2.2272 3.1473 0.4579 1.6784 3.3145 2.2123 -0.5284 2.9002 -1.9738 0.0815 2.6636 3.8779 -3.7755 2.9107 4.125 3.6414 -5.0186 -6.1817 -7.0446 -6.3473 4.6359 2.3578 3.8714 1.7572 3.076 2.0869 4.2794 2.5302 4.7022 -6.3975 -1.115 -8.049 -6.5773 4.7315 5.6509 4.1119 0.6965 0.1784 3.9615 -0.5697 -1.49 -0.4747 -0.3399 0.0127 -1.541 -2.2619 -0.1155 -1.1173 -1.6571 -2.2718 -3.5557 -1.0723 -3.562 0.0162 -0.5404 0.7435 0.3953 0.2485 2.1136 1.7655 2.6246 0.5416 1.146 1.1545 0.5547 4.4162 -1.6898 -1.8605 -4.4048 -4.4136 0.3645 -0.2582 2.7783 2.0944 1.5366 -1.3852 1.5485 0.3318 5.503 4.0046 4.2212 1.8952 -1.807 -0.5563 3.6556 -0.8986 0.5525 -0.3585 2.8379 -0.9728 0.0128 -0.8123 1.3637 1.2369 -1.9449 -0.4594 0.216 -1.6981 1.8161 2.717 -1.799 0.2605 0.2017 -1.7129 0.3465 -0.6402 -0.5011 -0.084 -1.2057 -2.2284 0.5668 2.0853 -2.7771 0.0318 -2.34 -2.6393 1.0312 -2.4837 1.2038 0.9003 -1.559 -1.2619 -3.26 0.4734 0.5635 1.5086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F71B7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.1947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18339639044273178849 10675989 125 18341336664278294464 10940486 97 15691850981069573670 11069576 57 17560522776911774694 11112241 14 18261957470140779869 11135609 127 18341599439293958629 11582403 64 17970335121906891570 117089 54 11567922275136829596 12107183 9 10810161341579844111 12166972 35 17844529907257485342 12422481 6 13407059393707264043 12633257 1 15647609107206244380 13134695 92 18050034133122693014 14068700 675 17344352147051495790 14251740 57 11600001076895856205 14251764 30 10231216847769335868 14739800 52 17459170937983612521 14904525 67 18262790745906049957 14932701 244 17461438315812706219 15342816 4 16128372632008900955 15475509 35 9943519756505796765 15799311 1 16056889001075142023 16120349 189 18046906267170488924 19246450 95 12036817229558083613 19319366 153 17846206731547385823 20715895 44 18408879655140050288 21033648 29 17167874087851405749 21223535 225 18118693106137565689 21304303 282 17697019702928268374 2132832 1 17915182312734543986 21421861 104 11746938676554136678 21475661 188 17603587464605548413 21968339 14 18261675866135312478 23522609 53 17417550051033213249 23559900 14 18337395941642304155 238 59 18268174057354660538 25222932 49 15983663763652041007 2838139 119 18261103072212021613 3004659 81 17631729344749898791 3117164 225 8213876876959221223 3388396 114 18271262567895024796 34797466 226 18408037395653904007 376196 1 18116431638446988256 4093350 32 18336542717083123709 4366758 6 18059003017090101208 437795 139 14331475938118013948 44317340 157 18408893910779830519 495365 180 17749112157953346771 508180 173 17827083904724977189 5104073 3 14780390000505053001 5109719 28 17313399958764366933 513532 50 17968094192344507478 57359948 33 17916001492295725225 57527358 35 17898840512593950618 59025328 239 17909275680694623350 5951187 136 17967810544119801724 6086070 43 18114191795775159378 6677587 24 18121183624375199581 960060 61 17774996861168968967 9658208 31 16733563649448736955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.72 13.3 3.97 2.71 25.39 1.8 -1.8 9.17 8.31 -9.76 1.4 1.15 -0.44 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.887 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 18 13 11 9 21 20 12 6 14 10 8 15 17 16 7 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.28 10 -0.2 11 -0.02 12 0.03 13 -0.11 14 -0.3 15 -0.15 16 0.49 17 -0.15 18 0.64 19 0.77 2 -0.28 20 -0.15 21 -0.15 22 0.68 23 -0.15 24 -0.15 25 0.08 26 0.05 27 -0.15 28 -0.15 29 -0.01 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 42 0.15 5 0.33 6 -0.06 7 -0.49 8 -0.66 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 acceptor 1 8 donor 1 9 donor 3 6 9 16 cation 5 1 6 7 18 22 rings 5 2 26 27 28 29 rings 5 5 10 14 15 17 rings 6 11 20 21 23 24 25 rings 6 6 8 12 16 18 19 rings 30 0 0 0 1 1 0 0 1 1