70610777 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 17 7 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 6 11 12 4 7 8 16 5 17 18 6 19 20 21 22 9 10 23 24 25 13 26 14 27 28 29 30 31 32 33 15 34 15 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 3 4 7 8 16 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 -4.189 3.7843 -0.2714 1.1151 1.7886 3.1498 -1.2575 -0.8454 -1.2168 -2.2043 5.2319 3.2163 -2.1225 -3.1101 -3.069 -0.12 1.7625 1.0631 1.9151 1.1462 3.7642 3.0574 -1.0139 -0.1613 -1.8043 -0.5133 -2.2477 5.711 5.4899 5.6727 3.3406 3.7033 2.1522 -2.083 -3.8429 2.5445 0.9233 -2.025 -1.6859 -0.4989 -0.1932 -0.8732 -3.2757 -0.0031 -0.6858 0.9088 2.1962 1.0544 0.3717 1.2418 -2.2609 -2.5653 -1.5118 -0.7353 0.383 -1.0972 -0.0068 -3.1095 -4.1241 -3.5609 -0.1271 -1.3578 1.7341 0.9933 -0.0148 2.3502 3.031 2.2768 1.7216 0.5051 0.1448 -0.3912 -0.2123 0.3757 -0.3247 0.2994 -0.1223 0.4648 0.9672 -1.1294 -0.1731 0.0563 1.0496 -1.0472 0.0423 -1.2749 0.2541 1.4568 -1.3893 -0.2723 0.1912 1.3773 1.5348 0.3575 0.018 1.7835 -1.9823 -0.7117 0.8889 -0.5647 1.1346 -0.4614 -0.1846 1.9069 -1.8389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04356F5900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 32.545 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10681291 71 18339373984487523592 11046707 91 8358261440751005686 11725454 13 16517623920865972079 12173636 292 18410853308476322727 122479 349 18334862718433038234 12788726 201 18118953935001146466 13583140 156 17167856499780909521 14123255 52 18410577249353197257 14123260 362 18335146439994143036 14251764 38 17983563385172531728 14251764 75 18198356069207549345 14787075 74 18343585170626607571 15342168 16 18261962864213080213 15775835 57 18340486677327629141 1741750 31 18410291436760327986 17834072 32 18410577288330000568 18186145 218 18339641131521828862 19765921 60 18270675373029714947 20281475 54 9223224165605440694 20300324 65 17703506687770650396 20304884 271 18340488966866814818 20510252 161 18049161369576309866 20645476 183 18411694396111474387 20671657 53 14620791609038039530 20871999 31 17275089648993795789 21499 59 18338232665895943247 21524375 3 18411132515663113910 22182937 141 18339368568501900696 22620623 9 16486390192961098559 23500284 214 18261115170712368514 23557571 272 18124885804796496774 23559900 14 18130503025525677378 25 1 18340204098565259954 27216 239 18187372081093990249 4028521 119 18202846552119964944 474 4 18266456508095520547 633830 44 18270117881879422287 84936 182 18270391672890536984 9981440 41 18342447184360456706 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.58 8.31 2.99 0.96 7.58 1.17 0.02 -7.85 0.91 -1.01 -0.41 -0.58 0.03 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 597.917 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 70 76 40 51 77 80 52 57 73 89 91 62 79 46 41 68 88 36 56 66 69 67 61 7 75 86 50 5 39 35 16 37 54 60 71 34 13 59 38 32 2 30 45 44 25 27 63 22 3 49 47 64 72 9 65 24 33 20 53 10 43 23 21 11 78 12 81 19 55 48 14 85 15 42 26 87 74 83 17 82 6 84 18 90 8 28 29 58 4 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.18 10 -0.15 11 0.27 12 0.27 13 -0.15 14 -0.15 15 0.18 2 -0.81 26 0.15 27 0.15 3 0.14 34 0.15 35 0.15 6 0.27 7 -0.14 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 3 1 2 cation 1 8 hydrophobe 6 7 9 10 13 14 15 rings 15 1 0 1 0 0 0 0 1 1