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-0.775 1.7572 3.0908 2.4455 -1.619 -0.9378 1.0901 0.8503 -0.3404 -1.0979 -0.125 0.0086 1.8691 -1.0324 -1.6681 0.1278 0.8984 -0.4321 -1.8573 -0.6029 0.9847 1.4372 -0.5478 -0.8536 -0.2031 0.0893 -2.0535 -0.6822 -0.0429 0.5236 0.3907 0.6687 0.5456 0.0689 1.6662 1.3586 -1.064 2.5819 -2.4361 -2.0989 1.1406 0.0826 1.6059 -0.8446 -1.1309 -2.8176 -2.0788 0.0704 1.7463 2.5017 0.8255 0.0404 0.0143 -2.4591 -2.8573 -0.2491 0.7266 0.5096 0.4107 -2.3945 1.6806 2.1848 0.4562 -0.8016 -1.3483 -1.9497 3.0165 2.0459 3.4066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446F9DA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.9685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.231 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17905586050573543738 10190108 129 18263379013846375932 102385 1 18047746005826992860 10674148 151 17918001594747526940 10985338 8 16916515730926305645 11070050 100 18201426000429456418 11488393 25 18263352595365700114 12107183 9 17766009298805340873 12422481 6 18339355262730510964 12988421 55 18267847536676631200 13140716 1 18338233898356164324 13540713 4 17824814551780828389 13726171 33 16486435212861504545 14028597 1 17988640757996095274 14444916 359 18408885153563137954 14565420 104 18341895203547287162 14739800 52 17632289060666136897 14790565 3 18340486785045326748 14910700 183 18336543914920206048 15347590 135 18126577936555250235 15420108 30 18060414733547378543 15775530 1 18046899390357824156 15927050 60 18340199821612290158 18393751 57 18264485255535508712 20511986 3 18060415807906289301 20739085 24 18261682583195580269 21033648 29 18126844030805317232 21421861 104 18268150868235483234 21703447 108 18043520612874733083 21796203 349 17907037091926365507 22224240 67 18341327906960523829 22956985 138 18116994373879268138 244849 19 17823967940833649223 3178227 256 18410013196505856146 3411729 13 18059864951725932709 5171179 24 18047187453914320379 79837 15 18122907791757143482 86090 222 17169007577208723867 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 651.32 13.87 6.78 1.81 14.81 11.54 0.26 -9.94 8.74 -12.2 2.9 1.71 -0.58 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1418.798 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 28 22 25 18 38 16 23 47 8 48 31 35 12 26 37 34 50 40 51 45 44 7 20 13 14 36 24 52 4 32 11 30 42 33 15 46 41 49 9 39 21 19 10 29 3 17 5 6 43 27 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.68 10 0.16 11 0.21 12 0.21 13 -0.19 14 0.37 15 0.3 16 -0.16 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.06 3 -0.36 30 -0.04 31 0.11 32 0.28 33 0.18 34 0.18 39 0.1 4 -0.02 44 0.1 45 0.1 46 0.1 47 0.1 49 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 6 -0.66 7 0.03 8 -0.49 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 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 4 5 10 11 12 rings 5 4 9 29 30 31 rings 5 7 16 19 21 22 rings 6 21 22 25 26 27 28 rings 6 6 10 15 16 19 20 rings 34 1 1 0 0 0 0 0 1 2