3621756 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 17 16 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 15 16 16 17 17 18 19 18 13 14 11 11 13 33 13 15 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 15 16 17 18 34 19 35 19 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 -7.3938 -2.1067 1.3148 0.3111 -1.5554 5.2386 3.9233 6.4427 2.7004 7.7829 1.3701 8.9842 -1.0473 -3.4319 -2.9382 -4.809 -3.8578 -5.6976 -5.2302 5.3179 5.2425 3.9115 3.8634 6.3419 6.4425 2.7266 2.7261 7.8844 7.7949 8.9363 9.912 9.0262 0.511 -5.1686 -3.5035 -5.9245 0.2423 1.8505 -1.2778 0.8498 -0.6689 0.5572 -0.2246 -0.3879 0.6918 0.3401 -0.0528 -0.5926 0.5233 0.7476 -0.5604 1.0201 -1.6319 -0.0582 -1.3677 1.2444 1.1667 -0.8248 -0.932 -1.093 -0.9849 1.3148 1.3614 1.0565 0.9215 -1.3009 -0.0194 -1.1625 1.8467 2.0453 -2.6587 -2.2047 -0.0887 0.0096 0.0898 0.0609 0.0345 0.0065 0.0956 -0.0068 0.0711 -0.1315 0.0847 -0.1194 0.0378 -0.0111 0.0057 -0.0403 -0.008 -0.0531 -0.0373 0.8572 -0.9052 1.0139 -0.7411 -0.8413 0.9136 -0.8316 0.9394 0.6925 -1.061 -0.9525 -0.2115 0.8142 0.057 -0.0527 0.0043 -0.0473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0037437C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18129948859091775822 10299344 5 18187364325163794722 10411042 1 18194402432617424811 10968037 39 18335420171192200495 11315181 36 18273218612138852489 11524674 6 16774077392725083478 12091667 2 17603305946779319921 12166972 35 17967535696815946356 12236239 1 17967813859696955924 13288520 33 18411699902844921861 13533116 47 16805590448956034184 13885169 127 18271527511468019688 14123256 10 18260548922614408442 14251764 18 18114178627948287258 14251764 46 18113900459795551479 14933364 13 18413670227877237752 15419008 47 17704065184534726360 15716309 27 18060136553200421228 17834076 25 16877943841132540696 18006028 8 17847061086082663672 18681886 176 18409725205641621464 21150785 3 15068622695326590186 21267235 1 18336267933544036643 21315763 28 18410292523703499964 21360443 120 17458062651663999826 220451 1 16298379184646832594 22224240 67 15410892964393110508 2297311 6 18343304760010690280 23035841 295 18409166614810824106 232437 2 18411138043655146023 23402539 116 18334853939583071855 23521765 1 18341894091356335972 23559900 14 18268141127708897329 246663 6 17918278649864708150 3004659 81 18260545645591674768 335352 9 18410006642570268437 33684 2 18410573980861758592 3545911 37 18410572877060457769 4073 2 17968663834474161482 4325135 7 18334295362106830982 5283156 175 18260550009388755966 59755656 215 18342178847725400134 59755656 520 17458622349994822802 8209 1 18408604760548829836 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.9 23.42 1.38 0.61 40.54 0.01 0 -2.96 -1.25 -1.5 0 -0.01 0.01 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 764.572 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 64 50 61 58 37 48 24 63 40 30 42 15 35 33 2 52 53 46 34 59 10 43 9 31 57 60 56 55 32 62 45 7 54 26 65 41 36 29 8 28 20 13 27 6 18 25 23 4 47 5 11 3 44 38 17 16 49 51 19 12 14 22 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.18 11 0.57 13 0.44 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.08 3 -0.57 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.49 5 -0.57 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 12 hydrophobe 1 3 acceptor 1 4 donor 5 2 5 13 14 15 rings 5 6 7 8 9 10 hydrophobe 6 14 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 3