62373 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 10 14 10 7 8 11 5 6 9 10 7 20 21 8 22 23 24 25 26 27 12 13 28 29 30 15 31 16 32 18 19 33 17 34 17 35 36 37 38 39 40 41 42 1 1 2 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 2 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 -0.4046 0.8574 3.4865 0.5388 1.3 1.4118 2.7571 2.8711 -0.8643 0.3672 4.8923 -1.6609 -1.3314 -1.1929 -2.9336 -2.6042 -3.4052 -2.1176 -1.9674 0.8012 1.3308 1.3962 1.0043 3.2234 2.7968 2.9564 3.4144 5.0149 5.3652 5.4474 -1.3138 -0.7588 -0.5194 -3.5573 -2.9736 -4.3966 -2.7473 -1.5821 -2.7835 -2.5713 -1.279 -2.6268 -1.6986 -1.6316 0.7498 0.3707 0.4498 1.0544 -0.0176 0.583 0.9993 -1.0961 0.3474 0.9756 1.5886 -2.8018 1.5456 2.1584 2.1369 -2.3292 -3.3844 -0.1304 1.4918 2.1423 0.8905 0.1336 -1.094 -0.4534 1.1955 -0.7095 0.517 0.9509 0.5245 1.6246 -3.5788 1.529 2.6166 2.5799 -3.1567 -1.9509 -1.5379 -4.2434 -3.7043 -2.6312 0.5692 -1.3646 0.2023 -0.0371 1.3111 -1.1204 1.2161 -1.1173 -0.0037 -0.3798 0.1672 -1.1454 1.1683 0.1112 -1.1153 1.1984 0.0566 -1.0003 1.2835 2.0979 1.6596 -0.9618 -2.1263 2.1977 1.0054 -1.4622 -1.8483 -0.0963 1.141 -0.5596 -2.0703 2.0875 -0.2714 -2.0042 2.1113 0.0803 -1.3458 -1.8744 -0.6436 0.9762 2.0731 1.7286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F3A500000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.8375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18338236093280053299 121448 382 18341887468321729677 12532896 13 18338519638320036055 12643181 29 18267875987310731510 12716301 132 18272077340459687538 12788726 201 18046921643015614890 13052359 8 18408037429259398219 13134695 92 17547290468320568167 13140716 1 18051419762217165275 13149001 5 17838932267801399182 13538477 17 18261662740762514384 13583140 156 17240485809832599824 14617773 55 17898015869644587556 14787075 74 18201430403098306401 14817 1 12934214929177691823 15295992 7 17561360703856697736 15309172 13 18262237698991171669 15852999 172 18341328890449700734 15906896 17 18411134766368252519 16752209 62 18265037193176867710 16945 1 18044355339536283671 17357779 13 17984410000313860183 18186145 218 18127417756620758540 19765921 60 18128813032607799689 20510252 161 18269268148190143194 20600515 1 17396382441114307715 20645476 183 18335975398314570628 21041028 32 17904495352066009283 21524375 3 18199178503809185932 22182313 1 17987820569619545190 2255824 54 17765437543678150301 22907989 373 18269283537058380988 23402539 116 17988351577827637732 23419403 2 16484985115516166419 23526113 38 17131556051077053888 23557571 272 18270964677937579700 23558518 356 17970354934564998028 23559900 14 18202280287348336680 25 1 17987798484380815288 2748010 2 18121808069865373711 3071541 236 18410004442491867331 404807 14 14326120015020566150 427121 178 18199765651972252673 4340502 62 18268440044832516625 474 4 18202002079982551384 5845 1 10073678830277933196 6992083 37 18040434399736424492 7364860 26 17622444935436263073 81228 2 18265615562109997235 9981440 41 17631429272880742266 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.29 5.87 3.26 1.45 5.71 3.17 -0.05 -2.82 -0.18 -4.07 -0.62 -0.18 -0.03 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 778.496 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 16 8 10 14 21 5 17 1 15 20 18 13 3 2 7 6 12 23 9 22 11 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 0.66 11 0.27 12 -0.15 13 -0.15 14 0.28 15 -0.15 16 -0.15 17 -0.15 2 -0.57 3 -0.81 31 0.15 32 0.15 34 0.15 35 0.15 36 0.15 4 0.2 7 0.27 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 cation 3 14 18 19 hydrophobe 6 3 4 5 6 7 8 rings 6 9 12 13 15 16 17 rings 19 0 0 0 0 0 0 0 1 1