63353488 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 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 7 10 9 10 9 14 24 5 6 7 18 6 19 20 21 22 8 9 23 11 12 13 15 25 16 26 27 28 29 17 30 17 31 32 1 2 2 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 1 2 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 0.5522 0.0648 1.8425 2.8285 3.953 2.815 1.8619 2.3435 1.3894 -0.2789 -1.6921 -2.118 -2.6284 0.9544 -3.4805 -3.9907 -4.4167 3.0572 4.9093 4.0273 2.1287 3.007 3.4018 2.832 -1.4135 -2.3277 0.2519 0.3877 1.5236 -3.8126 -4.72 -5.4774 -0.9193 1.41 2.9907 -1.7105 -1.9292 -2.9053 -0.5991 0.6848 1.6588 0.1186 -0.1864 -1.4326 0.7656 4.0843 -1.727 0.4714 -0.7749 -1.9167 -2.2446 -1.3093 -2.9261 -3.8762 0.9132 3.1241 -2.1921 1.7422 4.2034 3.9496 5.0149 -2.6965 1.2117 -1.0039 0.3037 -0.0761 -0.1805 0.5872 -0.3819 -0.3208 0.3521 0.1974 -0.0162 0.0898 0.0315 -0.4278 0.4348 -0.4072 -0.484 0.3787 -0.0808 1.6304 0.0184 -1.2674 -1.159 0.1199 0.2462 -0.3591 -0.7581 0.8064 0.4241 -1.3342 -0.4964 -0.8436 0.6945 -0.1245 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C6B29000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.508 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18126002908568346407 10967382 1 18338233872507245464 116883 192 18124034529361307350 12553582 1 18265045843188442778 12788726 201 17973731268591382314 12841375 25 18338516344280541022 13009979 54 17988375779582664329 13583140 156 14044302187569789943 138480 1 18410293618577366492 14178000 15 18411980247707559784 14178342 30 18126264566423125890 14250199 8 18337106873458176539 14790565 3 17330843422417405484 15042514 8 17761492491573227490 15442244 35 18341051830905215481 15536298 74 18343299284011615082 16945 1 18265054810942415640 17041 50 18262790775046504941 17492 89 18339922727211934303 17804303 29 18131070377192530939 1813 80 18270133296443298430 18186145 218 17676480662280500891 19422 9 18343021120892643355 19591789 44 16611110734056220017 20339313 130 18410576154278883802 20559304 39 18340484564177352312 20645477 70 18335973281375982015 20671657 1 18339086002603548749 20671657 53 18411983520461810455 20871998 22 18339637833324555530 21267235 1 18341058432096382667 21296965 67 18338234839101727402 21501502 16 18270682081968909167 21524375 3 17539398139291029048 21634736 98 18340486763232529151 221490 88 18335709402563850051 2255824 54 18338237201339079892 23366157 5 18115023125186020200 23463225 33 18342457028187790463 23557571 272 18055920888355070254 23559900 14 18340760533375196211 23566358 27 18265903638483356783 23598291 2 18342465819969683313 2748010 2 18193818389251152028 3060560 45 18120091942873846972 3071541 12 18337675342217771856 3091708 16 9501706254643676976 312423 11 18342186604573298091 314173 41 18410299077227890950 335352 9 18267867181946467437 352729 6 17472137748891831280 394222 165 17537985253864384368 4175511 71 18338242565605610985 4409770 3 17614276667653576788 458136 41 17975993260024908961 474 4 18047187741782948833 5104073 3 18341895203921957523 53777708 50 18270685397747043235 54173680 148 17905324027166248904 6992083 37 18127143973930260769 7097593 13 18342738537576649203 7364860 26 18339642351424364008 74978 22 18410576210329905179 81228 2 17974294214249608856 84936 182 17984141736340424297 9709674 26 18263925600048934699 9981440 41 17761767773091430193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.91 7.24 3.72 0.71 4.52 3.73 0 -4.92 0.11 -3.57 0.78 0 -0.07 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 721.669 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 9 8 11 2 10 3 5 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.62 10 0.62 12 -0.15 13 -0.15 14 0.37 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.15 24 0.4 25 0.15 26 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 4 -0.07 5 -0.2 6 -0.2 7 0.28 8 -0.15 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 donor 3 1 2 10 cation 3 2 3 9 cation 6 1 2 7 8 9 10 rings 6 11 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 3