60184410 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 9 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 29 29 30 31 31 32 33 33 33 30 19 53 18 26 33 9 10 18 11 14 17 13 16 21 9 10 11 12 34 35 36 37 38 39 13 15 14 19 40 16 20 22 24 41 42 23 43 44 25 45 46 47 48 26 49 27 50 51 28 29 26 52 54 55 56 30 57 31 58 32 32 59 60 61 62 63 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 14 6 19 13 40 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 5.5335 3.2226 -3.3446 -4.2558 -2.2522 1.7599 -0.0806 -0.742 -1.9832 -1.0326 0.5663 -0.8484 0.2595 1.6037 -1.907 -1.3957 2.1991 -3.2883 1.8326 -3.2418 0.7997 -2.159 -4.3919 3.6319 -4.0146 -3.4798 -5.4635 3.9249 4.6662 5.2523 5.9937 6.2868 -3.6514 -2.7734 -1.7796 -0.348 -1.2122 0.7686 0.4202 2.3718 2.1432 1.5492 1.4718 1.3367 -3.6833 0.824 1.8112 0.4054 -1.6939 -4.8186 -3.9773 -5.0442 3.3573 -5.908 -6.2655 -5.0641 3.1299 4.4506 6.7991 7.3201 -4.4088 -3.364 -2.8163 1.741 0.5869 -3.7515 4.2464 -2.6924 -1.1055 2.1466 -1.476 -2.186 -2.1956 -1.9045 0.0765 0.8361 0.3455 0.9324 2.2351 -1.3609 -3.4017 0.618 0.7624 3.2923 3.3667 -3.7286 -0.9514 1.8865 3.1683 -4.5397 0.2281 -1.7514 0.6078 -1.3716 -0.1922 5.5326 -1.5448 -2.9896 -3.0033 -1.558 -2.9696 -1.8288 0.9071 -2.4354 -0.8761 1.6117 -0.1048 -0.2254 3.7868 2.9923 3.9671 4.3402 -2.7963 -4.2957 1.7483 0.7717 -3.9888 -4.7824 -5.4819 0.8602 -2.6723 -1.9942 0.1037 6.2715 5.7516 5.651 2.1687 -2.9652 1.8479 0.8148 0.1277 -0.9574 -0.6226 -0.61 -1.2025 0.7318 -1.324 -0.5211 -0.8065 -1.2343 -0.1325 -0.2118 0.4134 0.6699 -2.7256 0.2885 -0.7113 0.0995 -0.2999 0.6286 0.6026 0.5079 0.3892 1.3132 0.1429 1.512 0.3415 1.0264 0.6984 -1.6015 -1.9179 1.0076 1.6024 -1.1499 -2.4089 -0.6965 0.6361 1.1532 -3.013 -3.3808 0.3739 0.2636 -0.9846 -1.4759 0.0113 -0.6847 -1.14 0.9237 -3.9103 1.2252 -0.3153 0.7799 1.6999 -0.3924 -0.037 1.1811 0.9806 -0.3357 1.3972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396575A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.9212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18053666064335626517 10074138 170 18336533933110171011 10319926 262 18341035326042690866 10411042 1 18266740375765355267 1100329 8 18408042927413609995 11115154 58 17840549847955210967 11399510 152 18270097124993857378 11445158 3 15983122937149020914 11456790 92 18116161155278850883 11578080 2 17203063931565152991 12293681 160 16892620362732189981 12422481 6 18199763573187300931 12633257 1 18123168136143065426 12788726 201 18190760806117386223 13140716 1 18339082717528515117 133893 2 16588599733117282846 13540713 4 18059584533939528774 13540713 5 17968958468924354886 13692114 37 18270123410114001855 14178342 30 18410577288076591878 14400156 260 18121244188468402481 14705955 166 18341603858725129570 15324884 4 17631191726381084452 15338160 23 18412257368178113792 15927050 60 18122344575632229459 18681886 176 17611224518043526004 19301679 30 18410296934013466690 19319366 153 17180260318113420030 20600515 1 18340773654558892596 20642791 13 18408038515955384410 21033648 29 17975114471557716596 2132832 1 18042124421769332447 21344244 78 18121212349100812450 21421861 104 18048046455894720603 22122407 14 16415473840063090584 22223350 30 18127149497237240606 23845131 108 18050845525084428233 244849 19 17417547804121635158 25147074 1 17895770585496848286 376196 1 17769931282155594045 3886686 26 18266177227995297826 394222 165 17390270032980840300 4058900 60 17838622149809091256 469060 322 17095786773246424998 5104073 3 18338497691881361498 563151 97 17905311950320125981 6004065 56 17905599257303644739 79837 15 18338522915823136361 9658208 31 18125455115274320830 9896288 288 18411131429437607442 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 11.8 6.35 1.74 13.29 1.99 -0.87 -2.84 6.38 -15.02 1.93 1.95 0.16 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1394.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 7 5 12 13 17 19 9 2 22 16 14 18 10 20 4 21 6 8 15 11 23 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 -0.15 17 0.41 18 0.57 19 0.28 2 -0.68 20 -0.15 21 0.26 22 -0.15 23 0.06 24 -0.14 25 -0.15 26 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.15 49 0.15 5 -0.51 52 0.15 53 0.4 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 20 22 25 26 rings 6 24 28 29 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1