68995 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 8 8 8 8 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 25 25 25 26 26 26 5 10 10 23 43 24 44 6 7 8 9 11 12 14 13 15 10 16 19 27 17 28 18 29 21 30 22 31 20 32 23 25 24 26 20 33 36 23 34 24 35 37 38 39 40 41 42 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 -0.1011 0.03 -5.1429 4.0766 0.0394 0.4803 -1.3573 1.1273 0.5073 0.1208 0.8633 -1.9289 1.3724 -2.0622 1.8757 0.8828 -3.1996 2.3616 1.2465 1.2538 -3.3329 2.8651 -3.9017 3.108 -3.794 2.6098 0.8588 -1.3841 0.7828 -1.6732 1.7189 0.8977 1.5412 -3.8756 3.4392 1.5558 -3.1189 -4.7233 -3.9917 3.6411 2.4345 1.949 -5.4217 4.4853 0.9826 3.0193 -1.5763 -3.5733 0.4348 1.668 -0.1102 -0.6464 2.7543 2.3273 1.8346 -1.0946 -1.3767 0.3764 -0.9039 4.0247 -1.5901 -2.36 3.1065 4.1957 -0.1189 -1.887 -1.1022 -2.6152 -2.6409 -3.1285 1.0106 -1.4745 -1.1963 1.1431 -0.3583 4.8603 3.2534 0.2658 -2.0755 5.1765 -2.9135 -2.2829 -3.5543 -2.9821 -4.1964 -2.8097 -2.2531 -3.6077 1.6798 2.7655 -0.8883 0.277 0.3186 -0.4139 -0.0015 0.3016 0.4414 1.7718 -1.7387 0.8077 -0.8633 -1.1043 1.4518 0.0401 0.5152 -0.8777 -2.1768 -1.2926 -1.3967 1.4376 -0.5871 0.2728 1.3934 -2.1334 -2.443 1.6687 -1.7581 -1.7631 2.3773 0.7306 -3.2124 -2.2561 2.3409 -1.6493 2.2122 1.8489 0.8226 -2.4712 -1.9664 -2.9467 -0.2522 1.1589 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010D8300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17400949860104120217 10721379 63 18262533583841383493 11101153 10 18263093133088243054 11488393 25 17970924468444607250 11578080 2 13701147989075840300 12160290 23 17692818086002596123 12363563 72 18339638941147160039 12788726 201 17684357369833599739 13004483 165 18192704557965281182 13134695 92 18201423805674728627 13149001 5 18041821944945642535 133893 2 18262532505735981313 13533116 47 18196943373887833147 13681431 1 18411419522488675278 14955137 171 18128259080811135098 15463212 79 17252016135291665202 1813 80 18339934705521827311 20600515 1 18337104562417813299 20602899 9 17469919990941948876 21120745 212 18125743217955300708 21285901 2 17840565029815087287 21304303 282 16891696287643563502 22956985 138 18044928215566023178 23419403 2 17835754782255118553 23557571 272 18193547870867934398 23559900 14 18115290298486326047 25222932 49 16613994105080760699 298252 57 17030787188432937385 3380486 145 17555125321575220118 35225 105 17402614047797693947 3729539 64 17975157605935162260 44802255 64 16319831455158631430 458136 41 17905339768363735843 469060 322 17468770593242844037 495365 180 18054495070802443127 6442390 28 17257101887597384427 6669772 16 17907026428049375956 7364860 26 18264200490592314925 81228 2 17980483356069002139 84936 31 18198328757461910685 9925002 15 18050874146567517468 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.59 5.99 5.5 2.12 9.54 1.1 -0.28 -5.4 1.04 -7.33 0.69 -0.63 0.77 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.306 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 10 11 6 12 8 13 5 9 15 2 7 22 19 14 16 1 23 20 4 21 18 24 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.14 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.53 43 0.45 44 0.45 5 0.71 6 -0.14 7 -0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 donor 1 4 donor 5 1 5 6 9 10 rings 6 6 9 11 16 19 20 rings 6 7 12 14 17 21 23 rings 6 8 13 15 18 22 24 rings 26 0 0 0 0 0 0 0 1 5