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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 3.2454 2.9616 -1.9955 -7.9412 2.4022 -0.3551 5.1952 1.7309 1.4976 3.2221 3.5805 0.7506 0.0466 3.6547 2.7481 3.8564 -0.8259 -1.639 3.6836 -2.6175 -2.1888 5.7186 -4.0119 6.1521 -5.0601 -4.2842 7.2588 -6.3805 -5.6046 -6.6527 -8.1478 1.4809 1.7166 3.7127 4.4547 1.1366 0.3966 4.7445 3.2119 1.8379 3.216 -0.5391 4.6875 3.2799 3.8029 -2.8489 5.853 3.5398 4.9508 6.5663 6.5035 5.2939 -4.869 -3.4792 7.5735 6.9237 8.1328 -7.193 -5.7447 -9.2294 -7.727 -7.7775 -3.1072 1.405 -0.6005 1.0592 -0.2498 -0.9722 0.7491 -2.0379 -1.4066 -1.8321 -0.5725 -1.3076 -1.0315 -1.8722 0.1946 0.6375 -0.8249 -0.654 1.391 -0.3831 -0.4801 1.817 -0.0045 3.0235 -0.7936 1.1425 2.6922 -0.436 1.5002 0.7109 2.2438 -3.1076 -2.1291 -2.68 -0.8151 -0.3731 -1.9372 -1.8079 -1.0648 0.4922 -0.6105 -0.892 1.1379 2.2024 1.7895 -0.2861 0.0521 -3.1125 2.1192 1.4097 3.8101 3.4291 -1.6947 1.7718 3.5979 1.9688 2.2782 -1.0554 2.4035 2.3691 2.1492 3.1321 -2.3791 -0.7371 -1.736 -0.5378 1.2627 -0.1486 -0.7272 -0.1216 1.2606 -0.3591 0.4455 -1.0433 1.1705 -1.8175 2.6067 -0.3928 2.161 -0.5606 2.5657 0.5598 1.8335 -1.5483 0.2735 -0.7245 0.747 -0.4722 0.2666 0.4746 -0.7448 -0.2714 -1.3058 -0.1011 2.0561 0.1446 1.0646 -1.4609 -1.8658 -1.8976 -2.408 3.14 3.187 3.2036 2.2141 1.9511 3.5798 2.6742 -0.3907 -3.3058 -2.2688 -2.1093 -1.4019 -0.1756 1.3249 -0.8445 0.7948 1.0162 -0.2461 0.8447 -1.3286 -1.4221 -2.3126 -0.7829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454F24800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.0294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.412 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18342183306022317996 11135609 201 18114735036097135772 12633257 1 15719952574494201836 12661589 4 12247385826290197237 13911987 19 17846502534940358439 14347332 77 14764079891292176827 14739800 52 17676480666348803640 14931854 50 17060072457911907264 15082195 135 18272934899189288393 15183329 4 15626220204916900479 15475509 35 9871750174321396940 15510800 12 8862673437828023576 15961568 22 18187367640151236101 16994733 274 18334853965295197689 20511986 3 16443335478202477427 21033648 29 17603876623299623435 21130935 74 16370723679006980873 21421861 104 12901552355616143434 21641784 216 17346325847558516881 21781051 124 13686007770138909565 21781055 127 16298957446501665518 21792934 111 15647325296315665277 21792938 703 13973669689777221493 23516275 100 18187365462619415036 23522609 53 16629148514726384539 23559900 14 17969218928468636059 23569943 247 12822754699702706477 24771293 8 17530968016400403517 2838139 119 18189615124139642068 3004659 81 14908179746382103059 3411729 13 17895196640538048620 34797466 226 18410016512072779087 3680242 22 15285638755719713635 3918712 181 17822844278927423989 392239 28 15936965370791308116 4093350 32 18411141316013725926 4340502 62 16153703254589590880 46194498 28 18270968929875945878 465052 167 8358262532031362640 5104073 3 14996825625172524285 9831232 110 12103575151543268452 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 599.55 19.34 2.67 2.12 22.9 1.11 -0.6 18.85 4.63 -3.66 1.13 -2.41 -0.72 2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1285.997 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 79 24 73 78 11 56 77 57 62 47 20 35 61 72 55 52 7 9 59 10 23 80 21 34 68 46 60 70 33 66 25 5 74 64 53 54 27 39 50 6 26 76 45 51 16 3 2 36 22 41 48 75 19 31 43 17 28 40 18 42 32 58 44 29 30 4 14 13 71 38 49 37 69 67 65 15 8 63 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 42 0.15 46 0.15 47 0.37 48 0.4 5 -0.81 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.47 7 -0.73 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 23 25 26 28 29 30 rings 6 6 13 17 18 20 21 rings 31 4 0 4 0 0 0 0 1 2