24316 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 15 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 4 5 5 6 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 3 4 6 7 15 17 14 18 16 30 33 22 17 19 20 19 23 32 20 21 22 23 23 34 35 15 16 24 18 25 17 26 27 28 29 21 31 22 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 14 3 16 15 24 2 1 15 2 14 18 25 1 1 16 5 17 14 26 2 1 17 2 9 16 27 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 4.7463 1.0802 3.3914 4.6751 1.3268 4.5195 6.0135 -4.9392 -0.9455 -2.8232 -2.0541 -4.9024 -4.7364 2.2135 2.3936 0.9796 0.1666 3.4235 -2.2359 -0.8829 -2.9027 -4.3207 -4.1866 1.9763 2.7433 0.4674 -0.2553 3.1404 3.5411 0.4996 0.0363 -2.3302 3.7326 -5.7213 -4.1763 0.1218 0.0711 -0.7234 0.4984 -2.4765 1.5387 -0.5746 2.0742 0.2566 -1.276 2.1473 -0.2231 -2.5501 -0.2391 -0.1712 -1.1057 -0.6275 0.8801 -0.0769 1.6222 1.0771 1.0502 -1.2938 0.7508 -1.1385 -1.0076 -1.4632 1.8756 0.9484 -2.9877 2.1795 -2.1371 2.0826 -2.6989 -3.3651 -0.6493 1.6423 -0.964 0.9302 -0.2926 -1.3992 -1.0561 -0.682 0.403 0.2021 -0.0783 -0.3768 -0.0406 -0.3598 1.1423 -0.4649 0.7533 1.5033 0.1713 0.2398 -0.1203 -0.4184 -0.0855 -0.77 1.5303 -1.4268 1.3231 1.1455 2.5893 -0.3013 0.3601 0.4146 -1.1841 -0.2311 0.1844 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005EFC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.2387 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17916856942285099393 10498660 4 18410290293977319297 11089746 13 17240203257594116284 12236239 1 17458060452101926274 12390115 104 18056481652270923513 12403259 415 18201998863209665872 12507557 5 11746939776429709647 12616971 3 17095794438971822888 12788726 201 16915102798935249585 128620 24 18342737429148052212 13224815 77 18343298154477225955 13533116 47 16370997478302321520 14350574 20 17561090219848885878 14528608 73 17894914065949346884 15142383 8 14548471192924163650 15375358 24 18341883074823172705 15961568 22 18189610713166752236 16988056 13 14800341454265157109 17349148 13 17822012025115930198 17844677 252 16917069970744034545 17980427 23 17749395887882314229 18186145 218 17703793617740884090 18681886 176 18336265738742129172 20645477 56 18335979767129981229 20645477 70 17060050411253712741 20871999 31 18408319995563951415 21267235 1 18409735101610287539 22393880 68 18341895156144696510 2297311 6 18341618126738263585 23402539 116 18260545627926223038 23557571 272 18412552015492116263 23559900 14 18268705022175074938 2838139 119 17531540857816806692 296302 2 16008749099922507633 3323516 105 17846780723892489410 3472631 163 17968374546762087325 34797466 226 18272098235322822628 34934 24 18336536124171043993 3545911 37 18411419475681956405 4325135 7 18186521012202794725 474 4 16950292835932885540 4990 188 17632579340452404108 5104073 3 18341891853414969411 542803 24 17603303734802506305 59755656 215 18341333293266426582 67856867 119 18260259721039167794 7495541 125 17989489641097050290 9709674 26 18199464377317944871 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.19 12.05 2.01 1.14 2.25 0.32 -0.2 -0.36 3.36 -2.26 0.28 1.47 -0.19 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.233 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 4 2 7 5 8 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 1.51 10 -0.53 11 -0.57 12 -0.66 13 -0.85 14 0.28 15 0.28 16 0.28 17 0.54 18 0.28 19 -0.07 2 -0.56 20 0.04 21 0.14 22 0.87 23 0.55 3 -0.55 30 0.4 31 0.15 32 0.4 33 0.5 34 0.4 35 0.4 4 -0.55 5 -0.68 6 -0.77 7 -0.7 8 -0.57 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 12 donor 1 13 donor 1 2 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 11 20 cation 5 2 14 15 16 17 rings 5 9 11 19 20 21 rings 6 1 3 4 14 15 18 rings 6 10 12 19 21 22 23 rings 23 4 4 0 0 0 0 0 1 6