56589424 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 9 9 9 8 7 7 7 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 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 27 14 13 18 7 18 39 20 40 9 10 16 17 13 28 29 14 30 31 12 13 14 15 19 32 18 20 33 34 35 36 37 38 21 22 23 24 41 25 42 43 44 45 26 46 26 47 27 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 12 11 15 19 32 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 44 45 46 47 -4.7562 -5.5548 -5.346 0.8067 2.8628 2.1591 1.248 3.1995 3.6743 2.6622 1.6798 0.6291 2.6632 1.6332 0.9791 4.3919 2.1145 2.0994 -0.7756 0.53 -1.7552 -1.0818 -0.5874 -3.0408 -2.3674 -3.3469 -4.7206 4.5936 3.9368 2.2004 3.4738 0.6762 4.0915 4.8084 5.1964 1.7898 1.2247 2.4961 2.8652 0.9448 -1.5314 -0.3345 -0.2399 -1.0055 -1.3926 -3.7891 -2.5964 -2.1539 -1.0184 -0.0857 -1.744 1.1398 3.4265 4.1489 -2.5499 -1.1106 -2.6294 -0.2609 0.788 -0.0467 -1.5624 2.0832 -3.5123 -2.9738 2.1434 0.3393 3.3557 0.1958 0.0713 3.9211 -0.2155 -0.3399 -0.4833 -0.926 -0.9015 -1.0184 -3.609 -2.509 0.9458 -4.5475 -3.4715 -3.2613 -4.0045 -2.3386 -2.9257 3.8199 5.0719 0.4011 0.1759 4.7749 3.1877 4.2622 -0.3214 -0.547 1.1135 -0.5599 1.3932 -2.2397 0.9893 1.201 0.5405 0.3952 0.6668 -1.038 -0.6003 -0.9465 0.3045 -1.3452 -0.3078 0.5444 1.4067 0.696 -0.5618 -0.3356 -1.5445 0.7724 -1.133 -1.193 1.124 0.1413 0.5165 0.1028 1.7296 -1.212 -1.7665 -2.0332 0.3469 1.5571 -0.156 1.2233 1.3586 2.433 1.8089 0.8182 -2.5879 1.5543 -1.7238 -1.8284 -0.4747 -1.9736 2.166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 035F7C7000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.9563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 15454807857800644183 114674 6 18186797019364943315 11582403 64 15806843670859231204 11640471 11 17558552666918057669 12107183 9 18269846307398311265 12160290 23 17326366245069357853 12293681 4 17979347565269832149 12363563 72 18335989648984728470 12553582 1 18343297029417626598 12633257 1 18116417331652313330 12788726 201 17903940862775693580 13052359 8 17542785309150551236 13134695 92 18410845551812911084 13140716 1 17980471579706857800 13533116 47 18336552715819950547 13583140 156 18335689577321703655 13631057 29 18044658590768033050 13965767 371 17846489348852761152 14363568 33 18342170099051104168 14787075 74 18259989262880794610 14790565 3 18267021855100752472 14844126 61 17762597513702618802 14866123 147 17543062386402179523 14955137 171 18201166533102572678 15420108 30 17917140714768717724 1813 80 18271251512437370647 20739085 24 18202289082534056230 20832881 197 18188778236760803987 21197605 99 17760935443085161139 21421861 104 18201453466634570201 2255824 54 18270124659169087980 23559900 14 17822012047033969647 244849 19 18042941282242664421 2747138 104 18338508631279544082 31174 14 18410290332647505022 3380486 145 18057011689166775284 3383291 50 16322593364243728923 3421961 26 18409729577459210883 35225 105 16828982880268431944 3886686 26 16542380855316677616 394222 165 17772761691172981915 404807 78 17173495668305923765 4058900 60 18049739699749901177 4409770 3 17686339767961118221 463206 1 18113904831894041819 474 4 18126847333492800713 5104073 3 18270418173946802587 5309563 4 18338229362797567467 6443956 14 18335140877610535369 7097593 13 18342176713025946285 7808743 9 10662656401773385290 81228 2 17763755286482273500 8988823 20 18411978100914813567 9841814 1 18340501005481044479 9937071 3 17536040202082186099 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 513.01 8.28 4.76 1.52 8.94 4.79 0.34 -9.46 -2.6 -3.08 -0.72 0.2 -0.38 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1132.725 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.34 10 0.06 11 -0.12 12 0.42 13 0.03 14 0.49 15 -0.12 18 0.49 19 -0.14 2 -0.34 20 -0.04 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.14 27 1.16 3 -0.34 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 18 cation 3 8 16 17 hydrophobe 5 6 7 15 18 20 rings 6 19 21 22 24 25 26 rings 6 5 11 12 13 15 18 rings 6 8 9 10 11 13 14 rings 27 1 0 1 0 0 0 0 1 34