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38 2 1 11 9 12 15 39 1 1 12 5 11 17 40 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -3.0261 -2.2546 3.7139 8.3441 -0.8498 2.0929 -4.0753 -6.7253 0.0443 0.3381 -1.105 -1.8944 1.3423 1.5584 -1.9234 -1.2944 -2.7365 2.1071 3.2203 -0.2087 3.8373 3.275 -5.1009 5.0172 -5.6836 -6.1264 -7.6671 4.9602 6.1921 -7.2004 -8.7914 -8.2371 6.0779 7.3099 7.2528 8.2165 -0.2809 0.5738 -0.7263 -2.4809 1.2052 1.9338 -1.3202 -2.3056 -1.5871 -2.1757 1.7338 0.0275 0.7019 -0.5863 3.6711 -4.3724 -3.5328 -5.8762 -4.6594 -4.9002 -6.1078 -5.4476 -5.5364 -7.1475 -8.1247 4.0508 6.2589 -6.7336 -7.6975 -9.4009 -9.4536 -7.7743 -9.0504 5.9645 8.2228 7.4627 8.0304 9.1771 0.8214 -0.1947 0.4793 -3.078 2.2864 1.5685 1.2424 -1.3685 2.6329 2.7942 1.6245 2.0248 2.1496 1.9316 1.704 3.1874 0.8994 1.4996 0.7757 3.3869 0.2858 0.6539 0.3246 -0.596 -0.4539 -2.5963 -1.6718 -1.8305 -0.1959 -3.5434 -2.5887 -3.8697 -2.6648 -1.03 -2.2645 -4.326 3.583 3.8487 0.5972 2.9305 1.4153 2.9853 1.4083 2.7161 4.1629 2.7711 1.7362 2.4469 3.8494 4.0641 0.3187 2.1753 0.8899 0.9234 -0.3368 -0.979 0.2836 -2.3676 -3.1151 -2.139 -0.7453 -2.1604 0.765 -4.4689 -3.0832 -2.0611 -2.8365 -4.4808 -4.4624 -3.6099 -0.7124 -4.9658 -4.1842 -4.8435 -2.5467 0.6571 -2.1046 0.2306 0.8683 -0.8641 0.4578 0.1947 -1.3385 0.1656 -1.3755 -0.1321 -1.9709 0.3542 -2.6576 1.9256 0.3757 1.4947 -1.0181 2.9696 0.2714 1.4386 0.8987 0.2619 -0.2717 0.7367 -0.892 -0.3849 0.8986 1.2744 -0.4079 0.2055 -0.3953 0.8882 0.2412 -0.4493 -1.7819 0.3567 -1.2711 -0.3359 -2.7707 -2.3621 -3.5218 -2.8276 1.5168 2.4279 2.4767 3.4764 2.5816 3.7451 2.3931 0.1883 -3.3737 1.3897 1.6506 -0.834 -0.9672 1.5652 -0.0307 -1.739 -1.2601 -0.8815 1.4032 1.6302 2.1378 0.3368 -1.2451 -0.5791 0.6383 -0.9152 1.3845 0.022 -1.5193 -0.3579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034212B300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.2174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 12757140260999557343 10533779 1 9511459979007258675 10673678 19 8141817096851530825 10740516 88 18409736157371214115 11399510 152 17416959539894877842 11607047 74 18118123795928676636 117089 54 18409454669593848203 12013929 112 17749092393800994615 13383661 66 18408604746968271827 13782708 43 18335421265987108145 14068700 675 18409451371069196192 14359421 15 17821721720030338915 14664723 55 11458413618860357915 14904525 67 9077467420604808903 14931854 50 15140675865015778009 15131766 46 9511464386312434999 15152005 304 18340499914444397887 15152005 77 18271802411198662183 15347591 1 18411138061073230241 15475509 35 18270681003905932825 15510800 12 18408597080752029487 15803439 3 14273459188521967257 15950262 2 8682814729198251261 16993427 108 18201717362426234507 19246450 95 17274827905418712889 19438510 23 11024109849866165997 19841028 212 18335137613361868954 2026 5 18410853309395084255 20775438 99 17461164536709904432 208703 8 18335415781493414119 212700 22 18409440414877162635 21756936 100 10951461792805441772 23559900 14 15214174911363288140 23569943 247 18340774840793059251 25025965 108 17243006849295301594 255183 451 18040434420937273164 2838139 119 8790594897323646776 406291 66 18411419531585713691 44426699 153 18342172306832950672 44880168 125 18043521923720941263 474113 269 18272642490312090335 4760202 70 18261405464332981500 50009960 94 17773868882867448399 5104073 3 15409454803426682856 5372103 7 8142089775334500291 5718773 13 18409730672913429891 58260988 114 18200033919756086912 5937810 71 11386365916353821511 6201320 82 8718251508052819834 6691757 9 14979662300487593533 9689198 14 9655579634269945669 9896288 288 17629768872309250009 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 25.18 5.15 2.03 11.51 3.33 -0.35 46.47 2.09 0.56 1.14 0.54 -2.11 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1491.923 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 389.3 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 46 39 27 8 43 32 4 37 19 26 45 33 41 25 12 18 30 23 9 44 29 17 15 11 36 42 13 47 16 14 35 31 21 22 28 40 34 3 20 38 5 10 6 24 7 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.27 17 0.57 18 -0.15 19 0.62 2 -0.57 21 -0.01 22 -0.15 23 0.3 24 0.03 25 0.27 26 0.27 27 0.27 28 -0.15 29 -0.15 3 -0.57 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 47 0.15 5 -0.81 51 0.15 52 0.37 53 0.4 6 -0.47 62 0.15 63 0.15 7 -0.73 70 0.15 71 0.15 8 -0.81 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 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 24 28 29 33 34 35 rings 6 6 14 18 19 21 22 rings 6 8 26 27 30 31 32 rings 36 4 4 0 0 0 0 0 1 2