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3.7433 -5.081 -5.104 3.4442 0.7316 -2.0303 -1.2479 -1.9744 3.0181 2.6807 4.1078 2.3706 3.7694 1.7574 3.5535 4.0332 -0.4752 5.0895 5.6333 -1.3072 6.7504 -2.7752 -2.0052 -2.7962 -3.5544 -3.5789 -4.3354 -4.3479 -5.0114 -5.0584 3.5504 1.8536 4.2844 5.0561 1.4432 2.2208 4.6083 2.9015 2.0175 1.3835 2.9071 4.5344 3.6818 1.0701 -1.0866 -0.2464 4.6528 5.9061 4.8267 6.0201 6.3983 7.109 7.5965 -3.5113 -3.5554 -1.3532 -2.8333 -5.6645 -4.0019 -5.4005 -5.7206 -5.4509 -4.0559 2.4663 1.3952 2.671 0.5629 -3.2362 -1.8564 -1.7587 -0.0521 -2.3392 -1.3844 -1.6933 0.0388 -0.2622 -2.6533 -3.6652 1.789 -3.5314 2.2915 3.6298 -2.2983 4.1586 -0.7552 -0.658 -0.1007 -0.2267 1.0501 0.9172 1.5565 0.6805 3.2638 -1.3351 -1.7587 -2.3038 -1.6679 0.074 0.6795 0.1456 -0.2386 -3.344 -1.7403 -4.0849 -3.5168 -4.4174 -4.1136 -4.2356 -4.0361 2.3995 1.5622 4.3731 3.5435 4.3001 5.1228 3.4643 -0.761 1.5294 -0.4865 0.3338 1.1993 0.7037 -0.3385 4.1357 2.5882 3.6344 1.5487 2.1267 -0.3418 0.2495 0.4031 0.4545 -1.8226 -3.2699 0.3881 1.5571 -0.4996 1.0945 -0.9193 -0.4397 0.9589 0.559 -0.3621 -0.3927 0.0764 -0.5945 -0.8122 0.254 -1.989 -0.9884 1.2804 -1.1866 1.0912 -0.1435 3.3589 -1.6388 2.2277 2.1709 -1.3937 0.0543 0.5122 1.9696 -1.486 -1.5871 -1.253 -0.9123 1.7366 1.4266 0.1724 0.795 0.2156 -1.3088 -1.3915 -0.4322 0.1065 1.0997 -1.8389 -0.4387 -0.8312 2.2253 -2.1569 -3.943 -3.6411 4.0685 3.7834 3.258 -1.6166 -2.4065 -1.8787 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B600500000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.2359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17969513786874436460 10615611 76 17559678331039049043 10794284 68 17416416574915134991 11135609 201 18194122039254528960 12655364 74 16525009636918426612 12788726 201 17059793121370144224 13828863 39 18270696341170544707 14251764 75 18341902912902975968 14347329 18 18050281768247283488 14705955 166 17172078414421771013 151778 21 18410012100614150546 16067690 210 16702029676943514536 16991981 162 17274537749801296557 19304152 47 18041850647827284440 21033648 29 17895198758056996417 21033650 10 14764347115863026219 21388113 180 18337104579719372149 21458453 9 18189075208064149059 21475661 188 18047746006227132999 21864079 5 18341041969481267502 22122407 14 18051978022304027033 23559900 14 16520493521935533759 38570 142 18200892750312205084 469060 322 17169546535163312979 474 4 18129091217877217575 50677037 204 17395850329681395124 5252454 2 18341328989381596128 57724786 102 18201169745084021249 6034566 193 18412261774439850533 7288768 16 18114460179628020882 7808743 9 18265893756063938146 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 574.87 14.45 5.18 2.27 5.22 0.92 0.33 18.61 2.68 7.18 -0.57 -3.8 0.49 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1204.359 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 5 130 9 58 101 25 33 140 133 40 105 10 127 86 126 18 121 64 57 88 7 114 120 89 144 14 44 27 38 81 124 46 100 34 24 51 22 3 59 50 37 36 113 12 71 73 129 39 99 55 32 47 78 142 116 20 62 13 26 93 54 21 42 96 43 17 104 30 119 90 139 131 16 98 97 115 65 23 118 66 19 83 141 135 45 134 109 2 15 136 63 29 85 49 102 138 56 94 48 6 67 8 108 35 123 11 125 137 84 87 79 76 80 4 128 52 103 143 111 122 68 77 91 72 110 92 60 31 106 95 132 70 82 69 41 75 107 28 74 112 61 53 117 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 12 0.3 13 0.3 14 0.27 16 0.57 17 0.41 18 0.06 2 -0.36 20 0.48 22 0.31 23 0.41 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.28 4 -0.66 44 0.36 5 -0.9 54 0.15 55 0.15 56 0.4 57 0.4 6 -0.62 7 -0.62 8 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 5 cation 1 5 donor 1 8 donor 3 6 7 20 cation 3 7 8 23 cation 6 22 24 25 26 27 28 rings 6 4 9 10 11 12 13 rings 6 6 7 20 22 23 24 rings 30 0 0 0 0 0 0 0 1 13