60583937 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 16 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 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 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 13 13 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 28 28 28 29 30 30 30 14 22 11 13 12 29 12 14 39 14 16 23 29 52 9 10 31 32 11 33 34 12 35 36 37 38 17 19 16 20 21 22 18 40 24 28 25 41 26 42 27 43 44 26 27 25 45 46 47 48 49 50 51 30 53 54 55 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 2.4244 -6.8119 -0.3003 9.7086 0.2481 2.4549 8.0535 -3.0694 -4.5063 -2.0599 -5.4989 -0.6095 -7.8312 1.6619 4.8603 3.7651 -8.9729 -10.0104 -7.727 4.744 6.041 3.948 6.9894 -9.9061 -8.7645 5.8086 7.1056 -11.2314 9.3053 10.1809 -2.9863 -2.8191 -4.6041 -4.7628 -2.1604 -2.2713 -5.3825 -5.2874 -0.155 -9.0471 -6.8682 3.8356 6.1619 4.8594 -10.7074 -8.6862 5.7046 7.9854 -11.0974 -11.4419 -12.1132 7.8905 11.1584 9.7148 10.32 -3.6757 -0.3413 0.0816 1.1039 -2.1777 -1.1137 2.0833 -0.4329 -0.9464 -1.5629 0.197 -1.0965 0.4501 -2.1569 -0.6122 -1.5357 -0.134 0.6707 1.8389 0.5451 -0.8713 -2.8893 1.1841 2.0595 2.6435 1.4433 0.0268 0.0466 1.9952 3.1768 0.2749 0.1266 -1.6366 -1.5288 -2.2912 -2.0841 0.8647 0.7529 -3.1056 -1.2171 2.3328 0.7667 -1.753 -3.4617 2.6973 3.7249 2.3408 -0.2393 -0.1028 -0.9222 0.6765 2.9025 3.0602 4.0964 3.2417 -0.2667 0.7743 0.3569 -1.1047 0.03 0.0761 0.2593 0.4415 0.5424 0.2439 0.7019 0.2126 0.3117 -0.0291 0.038 -0.0384 -0.2368 -0.7076 0.3895 0.8078 -0.658 -0.2282 0.186 -0.6301 -0.0816 0.8819 -0.584 -1.2936 -0.3645 -0.0305 -0.3928 1.3515 1.3895 -0.3514 1.0581 -0.6978 -0.1618 1.6226 -0.0748 -0.2961 0.8341 1.3629 -1.2822 -0.3324 -0.9938 -0.0159 1.4863 -1.153 -2.3695 -0.8279 -1.1342 0.8411 -0.5066 -0.3952 1.0524 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C700100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 76.7692 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 14779534674784160256 10625338 86 17240475914301465733 10835480 77 18410015421130273019 11061554 47 17895188867270008373 11315181 36 18272370829725651145 11409948 41 16199604476763265414 11421887 45 18198330944529985144 11456790 92 13623533450459811287 11463208 3 10735868492417560517 11607047 74 10807631421671304234 12522641 68 18202285839776921270 12592606 108 9655576309611902254 14026016 60 15625678111636107596 14142895 15 18342736321932979647 14202775 3 10303513032817496861 14251920 17 18408603678707571213 14359421 15 12175637157119453732 14617042 71 18410015450577956124 15145344 44 18411703180312267997 15247644 1 13398636043675168428 15350500 55 18408044017502009547 15461852 350 17632571653283987799 155225 1 18408322207018610072 15530121 191 18271802458553955201 15840311 113 18410295778793027206 15890870 6 18412546535652053240 16087824 20 18409731794908073348 1754911 235 18131633387491434525 17686467 74 18260268548067281817 1818759 1 10807931574932198365 19301679 30 12252173035624951554 20105231 36 10447926175157930669 2026 5 9943537292757312364 20609170 114 17750521857374583403 20721686 124 17917718981552275606 20766409 102 18202009790366960737 20982279 24 11671777226427760757 21585482 111 18411139147250634208 23523787 8 16200436901507728270 23524908 199 17846227636181038478 23576562 1 16844431891076253817 24771293 8 18186801400590001791 25242607 90 10881681360278055712 2835820 83 9367358033116896840 2851757 41 8790616914086122456 306946 40 17676199170598369909 3430473 40 7997428129911341009 4073 2 18335143086100380667 44280117 145 18411417350791795383 44389302 135 12179839506944253240 4516262 110 18341895186499630830 45377200 153 15338825509432369399 54583773 228 18343299289256180687 5719381 82 10303817574707221620 636775 72 18261675879716897165 67123 10 18413387623735532887 9937071 3 10881395439720459200 9962374 69 8502364508608701922 9980921 7 18409169939542934893 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 588.68 44.9 3.37 0.88 52.53 0.64 -0.07 -42.96 -10.87 -6.1 -0.23 0.45 -0.1 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1231.059 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 98 32 8 47 4 17 97 74 80 59 48 82 70 40 106 64 34 86 46 99 44 78 42 23 56 6 24 71 58 53 67 29 52 102 2 79 104 57 62 105 60 28 54 27 9 87 49 68 30 15 18 14 77 45 36 89 83 41 5 72 66 37 43 81 33 85 10 69 19 25 12 35 96 20 11 90 3 7 92 21 76 84 51 103 91 100 63 16 31 39 65 75 101 61 95 13 50 26 93 94 88 55 38 22 73 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.08 10 0.06 11 0.28 12 0.57 13 0.08 14 0.44 15 0.05 16 0.17 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.11 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.57 3 -0.57 30 0.06 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.49 52 0.37 6 -0.57 7 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 14 16 22 rings 6 13 17 18 19 24 25 rings 6 15 20 21 23 26 27 rings 30 0 0 0 0 0 0 0 1 15