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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 6.3944 -1.8359 -4.5002 1.0819 0.8348 -5.2931 0.0616 4.7299 -0.4034 -0.9729 -1.2977 1.9383 -6.3103 -2.1712 -3.4557 -4.4562 1.154 3.0534 -1.2292 -5.6603 -7.3422 -5.2026 -3.798 -1.5713 -2.8558 4.3694 2.771 5.4028 3.8044 5.1202 1.1084 2.3656 3.5884 2.3235 4.7312 3.5229 -1.1574 -0.2554 -1.8974 -0.3194 -2.0224 -0.4015 2.3146 1.6302 -6.8256 0.3576 1.2748 2.0708 -5.2026 -6.406 -4.8798 -7.7647 -8.1666 -6.9283 -6.1707 -4.437 -4.9803 -4.7957 -0.9031 -3.1234 4.6018 1.7606 0.2354 6.4233 3.5692 3.6663 1.4036 5.7099 3.5442 -0.1197 0.2063 1.0185 -3.7538 3.3569 -0.0748 -1.7784 -1.6738 3.6665 2.4084 1.3433 3.1867 0.9178 -0.8649 -0.9606 0.0647 4.4082 2.359 -1.8587 2.2649 1.0296 -1.2178 -2.0502 -2.9482 -3.0439 2.577 1.3747 1.8105 0.6081 0.826 -2.6973 -2.3435 -2.8065 -1.546 -2.4466 -1.2425 4.0475 4.4498 2.6717 1.9898 1.7367 1.043 4.1622 2.6523 0.5857 4.4905 5.3875 4.1818 2.7156 2.9742 2.1658 0.0474 1.6816 1.4464 -1.7284 -1.943 -0.8499 -2.1357 -3.7561 -3.8911 3.3396 1.1656 -0.9298 1.9905 -0.158 -3.4251 -1.1786 -2.7802 -0.6295 1.7407 -0.611 1.2354 0.6769 0.3631 -0.6725 -0.087 -1.9877 -0.3415 -0.9891 0.0497 -0.5837 -1.0125 0.1761 0.7116 0.4485 1.3308 -0.0021 0.4413 -1.3002 0.103 -1.5703 1.5126 1.2422 1.7779 -0.4104 0.9448 0.1282 1.4835 1.0751 0.0547 -0.6554 -0.1825 -1.7937 -0.8785 -2.4177 0.3602 -1.0959 -1.5198 -1.7616 0.7709 0.5991 -0.921 -1.489 -1.9226 2.0794 0.8529 1.8858 -0.4147 -1.6758 -2.0628 0.342 -0.206 1.0259 -1.5792 -1.2962 -2.577 1.9355 1.5019 2.4028 -1.149 1.2792 -0.6177 -0.1999 2.2178 0.7051 -2.2334 -0.5498 -3.3127 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036B06AD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.9277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107698 1 18058449807557972238 12645989 146 18056766429703101214 12788726 201 18048037368139749547 13402501 40 18411132541770222544 1361 2 18201997729254287215 13636023 20 18271791433324698779 13726171 33 17827103966781649860 13811026 1 18408037438514061967 14117953 113 18410006624583368444 14725015 67 18265320738823265336 150020 26 18049730907787913432 15351339 4 18264759970745613009 16112460 7 18269564845265038361 20642791 35 18338237059832083943 20721686 56 18411982451748371674 20764821 26 18337687312655635784 21033648 29 17894635812551523079 23559900 14 18188224159872472646 3298306 158 18268432506510544045 4093350 32 17561085765972971133 4144715 1 18042128828822860754 460360 51 18187942719460916481 5081480 168 17557184737346272294 508706 21 18335143067975336476 513532 50 17346887758493433340 5265222 85 17615990127988300796 532947 4 18411420648213238079 59755656 215 18411700972423744932 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 705.2 14.92 5.25 1.75 11.12 1.76 0.32 2.49 0.79 -2.63 -0.63 -0.83 -0.72 2.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1478.462 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 399.8 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 100 90 76 61 135 69 66 141 43 83 131 99 24 44 113 89 85 105 94 39 128 70 101 107 2 81 50 56 72 139 137 123 25 98 129 80 138 42 102 46 28 132 32 93 118 38 133 34 19 115 108 31 124 22 84 63 30 23 78 77 121 88 75 114 52 67 4 8 126 15 29 65 45 71 82 17 104 110 9 92 127 122 116 125 95 96 109 27 26 87 103 53 16 106 58 47 20 111 119 11 57 33 41 73 74 130 136 68 5 49 62 21 40 59 51 120 64 86 117 6 13 55 14 7 97 134 36 60 79 37 91 112 140 12 35 48 54 18 10 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.18 11 0.28 12 0.41 13 0.3 14 0.08 15 0.09 16 0.54 17 0.27 18 -0.14 19 0.12 2 -0.36 22 0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.18 31 0.54 32 0.09 33 -0.15 34 -0.15 35 0.16 36 0.16 4 -0.57 5 -0.81 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 8 -0.62 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 3 13 20 21 hydrophobe 6 14 15 19 23 24 25 rings 6 18 26 27 28 29 30 rings 6 8 32 33 34 35 36 rings 36 0 0 0 0 0 0 0 1 2