68339968 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 16 16 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 10 15 14 16 21 43 21 8 9 20 11 16 12 15 13 17 18 27 28 12 13 14 21 29 19 30 31 32 16 19 33 22 23 34 35 36 37 24 38 25 39 26 40 26 41 42 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 6 14 21 29 3 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 1.3235 4.6565 7.7905 6.0503 -3.6297 4.2966 1.6279 -2.3108 -4.121 -0.0537 5.6882 0.3044 -1.3571 6.1606 2.2519 3.6838 -1.9781 -4.7232 -0.6786 -4.507 6.4925 -6.0793 -3.9257 -6.6379 -4.4841 -5.8403 -4.9062 -3.4037 5.7409 -1.5508 6.5054 6.9571 -2.7038 -0.4295 -5.4011 -4.8529 -4.0101 -6.7125 -2.871 -7.6938 -3.8638 -6.2752 8.3366 -0.4477 1.1973 -1.5099 -1.5511 1.2823 -0.777 1.4985 1.3609 0.0484 0.5349 -0.8628 1.5282 0.434 0.4993 0.5065 0.2033 2.3579 -0.828 2.4524 2.4327 -1.3408 -0.7195 -1.7496 -1.5327 -2.5629 -2.4545 0.2801 -0.5101 -1.6201 -0.3443 1.1323 0.4263 3.0828 3.2333 2.2948 2.603 3.3367 -0.0053 -1.8586 -1.4482 -3.2825 -3.0881 -1.8225 0.7641 -1.6066 0.3799 1.8516 1.0151 0.0452 -0.9008 0.515 1.5925 0.4307 -0.432 -0.4857 0.9433 -0.9062 -0.3097 -0.5402 -0.3954 0.5295 -0.9019 0.9487 0.732 0.2215 -0.1486 -0.7647 -1.1347 -1.4426 2.3266 2.2001 -1.2246 1.6688 -0.0818 -1.6519 -0.7529 -1.6149 1.5672 -0.0766 1.3188 0.7411 0.0842 -1.0046 -1.6609 -2.21 1.1324 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412C90000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.8049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13973968705215797435 106641 1 13110959843126924079 10763959 59 14129065828784520998 10939801 23 18058165223367525390 11524674 6 16773799186603236535 11607047 403 17195426934236253328 11809386 21 18411984676504306555 12236239 1 18334300863548746640 12760667 363 18261111872040413131 12838863 1 17917137421299656815 13533116 47 18186524332713960188 13782708 43 18060701706029278530 13862211 1 18333454235674652472 13885169 86 11383826099826982802 14068700 675 18201156650361881353 14251751 18 18060137656347854154 14251764 18 18260272945770778132 14347332 77 18334292041965534588 14508225 48 17603586339619951853 14556957 393 17095536058181813932 15183329 4 17894910737339519714 15188451 53 18201715167349721447 15250474 111 18409730659860203714 15352257 5 17631748083992671158 15475509 8 9078842926397522274 17857418 61 18410014346765644558 18222031 100 18335136531067098369 19958102 18 17022903449812166170 20028762 73 18412263930872759542 21033648 29 13901649423896064281 21095123 145 17060334150532691566 21236236 1 18410297995254295857 21315759 148 16199883794716729142 21424621 283 8646777702605164893 21623969 137 15626509388964522070 21637258 2 18272367598660238413 22002106 203 17896024461927202490 22061861 79 16515405179215103410 22224240 67 13254802339371100725 23081809 10 18260278438401375796 23198884 109 16008743620277474023 23389318 12 18187367666843452398 23402539 116 18041005020169185153 23522609 53 18120126981191368820 23569914 152 15217472264186461650 23622692 118 18342176709026884837 312425 54 17346049878397478691 3504750 166 18266176124214712552 38570 142 9295020110135417553 397830 11 17560790065953884584 4015057 19 17531823453258092116 4098825 35 16515955983465176823 484985 159 18412254039863023791 5085150 59 18131630071956647599 5104073 3 17917992797615340088 531348 171 18186515476269596589 54039377 194 18336272344787264187 559249 180 18410014317471078273 5937810 71 10375289181542435450 5969126 39 18186798067321100237 6691757 9 17988934319670614449 7495541 125 18202003235692484720 96874 4 18410568513374406350 9953998 17 17489870427780317571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.09 19.59 2.72 1.4 16.42 0.24 0.06 -14.17 -0.38 -3.12 -0.56 0.16 -0.16 -3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1102.253 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 66 65 33 4 58 26 17 74 76 24 77 67 31 27 48 51 71 12 53 39 16 59 43 62 37 9 55 20 25 50 47 29 52 22 5 61 72 70 21 34 54 19 42 13 45 75 73 60 18 68 57 69 63 10 30 36 2 49 28 44 35 64 11 32 23 15 38 41 56 46 7 40 14 8 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.04 11 0.31 12 0.23 13 -0.15 14 0.23 15 0.29 16 0.68 17 -0.15 18 -0.14 19 -0.15 2 -0.37 20 0.37 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 30 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 5 -0.84 6 -0.7 7 -0.57 8 0.1 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 3 3 4 21 anion 5 1 7 10 12 15 rings 5 2 6 11 14 16 rings 6 18 22 23 24 25 26 rings 6 8 10 12 13 17 19 rings 26 1 0 1 0 0 0 0 1 1