70323550 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 8 7 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 2 2 3 3 3 3 4 4 4 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 5 5 7 26 4 5 6 20 8 21 22 23 24 25 10 12 27 28 29 10 11 13 30 15 16 14 31 14 32 33 17 34 18 35 19 36 19 37 38 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 3 4 6 5 20 2 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 3.6061 1.88 4.1735 5.5155 3.2038 4.4052 0.7145 5.3537 -1.692 -0.5437 -2.9973 0.8243 -1.5822 -0.324 -3.6746 -3.5784 -4.9331 -4.8369 -5.5143 3.7202 6.1767 6.0191 4.8524 5.0714 3.4606 1.7087 6.3371 4.8433 4.7863 -0.6258 1.7605 -2.4672 -0.2398 -3.236 -3.0641 -5.4606 -5.2895 -6.4941 -1.1667 0.4164 1.1796 0.8247 -0.0083 1.6515 -0.3865 0.3792 -0.5818 0.21 0.0364 -1.7747 -1.9702 -2.5665 0.3994 0.2691 0.9953 0.865 1.2282 2.0012 1.6994 0.0274 0.8592 2.5201 1.9381 1.4181 0.2075 1.1471 -0.552 1.2936 -2.3101 -2.6022 -3.6477 0.2251 -0.0078 1.2781 1.0463 1.6922 -0.264 -0.1316 -0.1822 0.478 -0.2077 -1.6193 -0.1284 1.9259 -0.0427 -0.0457 0.0431 -0.2081 -0.1222 -0.2049 -1.1209 1.2895 -1.0387 1.372 0.2078 0.3872 0.4515 -0.0824 -2.2299 -1.6431 -2.0942 -0.0805 2.3755 2.516 2.0087 0.0164 -0.2763 -0.1211 -0.2672 -2.1007 2.2069 -1.945 2.3424 0.272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04310D5E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968103048772683449 10014705 185 18411979203987815191 10670039 82 18265916691242806924 11089746 13 17418091027569664896 11543360 7 15195284244012163598 12236239 1 17703789172745150965 12390115 104 18269293377023497891 12403259 118 17749112209867182573 12596602 18 16008752428401498732 12616971 3 17894344514725948596 12633257 1 18337105765425511076 12892183 10 16153706509768476065 13533116 47 17917712341220955206 13544653 18 9655574102157162415 13583140 156 16515669053283836439 13631057 29 18200583831027749607 13675066 3 17313106345254723742 13740256 8 9799399049449550757 1420 369 7997970163120166864 14251758 9 18113613457169868970 14251764 30 13118270448542665136 14341114 176 15936412238589949468 14528608 73 16415193486104524048 15188451 53 14851899101169429409 15348495 7 16732989751217619168 15375358 24 17632297917168288334 17870717 6 13470688140354968277 1813 80 10881401997797942883 18222031 100 10809345559153261194 193927 3 8862946103899792320 19784866 140 11240003330425333493 19784866 34 18343021060657521715 200 152 10592047942453270821 204376 136 18409453583219803695 20645477 56 18334292084820034844 20645477 70 14836137533176372636 21033650 10 16700644266891574848 21236236 1 18339924922061334095 22182313 1 17897438402675507966 22224240 67 18335146389055896371 22950370 63 8214140776307056219 23402539 116 18202277022033845429 23402655 69 17917991667890773551 23503953 91 18335133237486116992 23522609 53 7996846613083480478 23559900 14 18202012045007616270 2767999 5 18343577443220955656 2838139 119 17846777390655236400 2916195 48 17988918994034857217 293599 30 18413393137275886336 300161 21 17917988369371668716 3004659 81 13326583925883741308 312425 54 14923942353441728161 34797466 226 15482669108623192737 351380 3 8430316839850019120 4259306 186 10807940344596274188 465052 167 7853566933263305488 474 4 18341617005619904523 495365 180 17489586754102292982 5104073 3 18115583898139662360 53917941 68 18200579385113833055 543368 44 17561078108099341641 5924683 9 17168433782662839659 59682541 52 16343150095344226501 633830 44 18058461919413193735 7970288 3 8935000347901114049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 380.16 13.51 1.89 1.3 4.22 1.18 -0.28 -8.56 -2.39 0.12 0.38 0.45 -0.5 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 802.108 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 16 39 38 10 36 2 47 40 48 43 23 24 25 6 49 45 35 37 17 14 9 15 42 20 30 4 13 8 18 46 7 27 28 26 19 34 29 32 33 31 3 41 44 21 12 11 5 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 26 0.37 3 0.06 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 5 0.57 7 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 6 hydrophobe 1 8 hydrophobe 6 11 15 16 17 18 19 rings 6 7 9 10 12 13 14 rings 19 1 1 0 0 0 0 0 1 3