53704242 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 16 9 8 8 8 7 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 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 22 22 23 24 24 25 25 27 27 28 29 29 29 21 22 10 16 18 26 29 26 21 23 8 10 11 14 15 12 13 17 12 13 30 31 32 19 33 20 34 19 20 26 35 36 21 37 38 39 40 23 24 25 27 41 28 42 28 43 44 45 46 47 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 45 46 47 5.5394 -2.8832 2.6678 -9.2069 -7.2328 5.5522 -2.93 -1.4851 -5.7168 -3.582 -3.6715 -4.9753 -5.0649 -0.7913 -0.7857 1.3011 -7.2066 3.3032 0.6018 0.6074 4.7724 7.065 6.8703 8.3422 7.9953 -7.8469 9.4385 9.2695 -9.9474 -3.1838 -5.471 -5.6313 -1.3183 -1.3065 -7.5315 -7.5938 2.9976 3.0497 1.0716 1.1473 8.4816 7.8749 10.4357 10.134 -9.7204 -9.7218 -11.0125 -1.1633 2.0108 -0.4951 0.1325 0.4307 1.1292 -0.3023 -0.351 -0.2184 0.8932 -1.4558 0.9351 -1.414 0.4544 -1.204 -0.4469 -0.1735 0.3583 0.4063 -1.2521 0.2317 -0.5393 0.7012 -1.1068 1.3963 0.167 -0.3981 0.8374 0.4367 -2.3968 1.8733 -2.3189 1.1209 -1.8359 0.5714 -1.1456 0.097 1.4068 1.0563 -1.9177 -2.0709 2.3622 -0.8195 1.3741 -0.2909 1.4529 0.3745 1.1481 -1.0617 -0.313 0.5451 1.7002 -0.0335 -0.5116 -0.4617 -0.6058 -0.8139 -0.2563 -0.8611 -0.3034 0.4415 -1.3154 -0.3622 -0.6563 0.6371 0.4914 -1.2657 0.5229 0.642 0.0271 0.7789 -0.4671 0.6753 0.2813 -0.334 1.7315 -0.0122 -1.0959 -0.0992 1.1205 -2.0311 -1.393 -0.9856 1.6588 0.432 1.2212 -1.9337 1.2582 -0.9496 0.3771 -0.7151 2.5165 2.0685 1.4928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0333763200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.8603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335421266350890635 10162869 55 8142082053072531522 10165383 225 17846780702945277535 10299344 5 18260260855195402686 106641 1 16515685554347733901 11135609 99 14490769991688933755 11135926 11 17561073692508809279 11315181 36 17821443565236387605 12082328 90 15574703673955572383 12089408 11 18342453764086316766 12236239 1 18335696153443757870 14150022 121 18201723908437279849 14251764 18 18411415111557249300 14251764 46 17704071802245176966 14344974 52 14189565348465088795 14428016 248 18273219715608188088 14933364 13 18333445452878034332 15131766 46 11814168380292967402 15183329 4 17346598587056562510 15247644 1 13190341266563878489 15419008 47 15985098605494771272 15510794 2 16226045570272425418 155225 1 16988567880074187953 15849732 13 18260826017025119222 16120349 18 9727628411278572474 18335252 98 17676205754145021834 19841028 212 14779813919760338496 21362267 20 17748827449267950379 21781055 127 17560536052534152264 21792934 111 15051726496517879650 21792961 116 18271520914614251396 22224240 67 15502090848152030696 232437 2 18333448750674686155 23516275 137 18189345584909495706 23569943 247 15577504005390711088 24771293 8 18131636665332430581 3092352 35 18343863329250677943 335352 9 17918268783417624053 33684 2 10519988170740349230 4073 2 17603867845404978586 4093350 32 16128380332927506694 44389302 135 18059285484769473774 5381727 24 16200428101171784047 5758199 1 17775284959075031479 59682541 35 15791731918954383032 6201320 215 16128101018704071865 67123 10 14273456980961152882 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.79 34.61 1.34 1.21 6.68 0.05 -0.21 -5.5 -10.73 0.39 0.24 -1.53 -0.02 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.964 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.4 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 52 14 22 62 4 45 2 42 55 69 44 54 23 33 31 29 5 25 20 48 7 51 56 57 34 65 37 66 26 64 68 40 39 30 43 6 47 49 53 18 15 17 35 63 50 8 19 46 36 38 13 21 58 16 28 27 41 3 67 60 10 59 32 11 9 61 24 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.19 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.2 18 0.46 19 -0.15 2 -0.19 20 -0.15 21 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 21 22 23 rings 6 22 23 24 25 27 28 rings 6 7 9 10 11 12 13 rings 6 8 14 15 16 19 20 rings 29 0 0 0 0 0 0 0 1 1