46907714 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 17 17 18 18 19 20 21 21 21 21 22 22 23 23 24 24 25 14 16 13 18 23 20 24 11 12 14 14 15 13 35 36 9 10 13 26 11 27 28 12 29 30 31 32 33 34 16 17 37 19 22 19 20 38 25 23 24 39 40 25 41 42 43 44 45 46 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 -1.605 -6.0783 3.9017 5.8481 -2.9315 -0.548 -6.0584 -5.4815 -4.1709 -5.3789 -2.9555 -4.1375 -5.8937 -1.6874 0.4726 0.0949 1.8402 3.6043 2.2771 4.5108 6.2766 2.7284 4.854 6.4593 4.0588 -6.275 -4.0364 -4.1849 -6.2772 -5.3351 -2.0585 -2.9713 -4.2283 -4.1265 -5.9614 -6.3342 0.6945 1.5891 6.5466 6.9585 2.4216 4.6942 4.6763 7.5293 6.0856 4.7464 -2.8606 0.561 1.8486 -0.0481 -0.5168 -0.5196 2.6976 0.8565 1.5149 -0.6665 0.9475 -1.2169 1.335 -1.1502 -1.4487 -2.7678 -1.0532 0.5889 0.1885 -0.2897 2.1888 -1.9044 2.546 0.6926 -1.5231 1.1696 1.3319 2.6033 -1.1368 -0.97 1.3902 1.2426 -1.1125 -2.29 3.3151 3.1336 -3.6675 0.8679 2.7003 2.5521 -2.8688 3.6185 2.3674 0.4565 0.3656 -2.2022 -0.4402 1.6622 -0.6288 0.6248 -0.4302 -0.1486 0.8086 -0.635 -1.0615 -0.6845 -0.3289 0.0208 0.7262 -0.3282 -0.0942 -0.2327 0.0947 -0.1735 -0.3661 0.4358 -0.2287 0.7466 0.174 -0.4315 0.9188 -1.3269 -2.1366 -0.9431 -0.2663 -1.7394 -0.7794 0.7274 1.1082 -0.1915 0.0094 1.6823 -0.2386 -0.8663 -1.1597 0.5487 1.143 0.0157 1.2433 -0.4215 -1.4114 1.4173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 02CBC14200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040720260122436585 10411042 1 17760078520269813002 10595046 47 18411130368506643591 12107183 9 18263913376941321162 12236239 1 18411696595451344906 12390115 104 18342185483370653471 12596602 18 17167858638964857841 12788726 201 17704077252543241960 13167372 99 18411698768709831272 13631057 29 18201146763885788647 13782708 43 12685079394074781600 13785724 45 17905601104487741922 13885169 86 18409735096466325437 14020679 6 17313388984278510832 14211702 104 8574443053291527232 14251764 75 18337115673709444828 14341114 176 18040999496814764739 14394314 77 18412830174971573657 14790565 3 18412826889162199561 15183329 4 18410851066424500004 15188451 53 14923955574268229299 15238133 3 18201990037247116610 15475509 35 15792282675917827322 15519825 34 16226622908698526737 1577012 14 18413105056634251766 16126227 98 18340209707766480145 16760501 71 18333734627987535421 18222031 100 11746945265224035123 20281389 69 18259980474570078996 20691028 202 18413386553271077953 21033648 144 18186791492079442095 21033648 29 18270110340185694144 21033650 10 15267074614102475891 21236236 1 18339640148518085215 21421861 104 17822554038069336682 22061861 79 11959728257321010121 23081809 10 18272077288788490167 23559900 14 18130506336618623214 245318 6 17751093598281865212 2838139 119 18411694396100853629 335352 9 18408318892274555166 3472631 163 18341894121289310262 350125 39 18335698321959338628 397830 11 16660657305189925689 4073 2 17749672995373676586 4340502 62 16805323280008997058 445580 204 17703516518845634152 5104073 3 18113898268951261851 5718773 13 8935006953829210520 59682541 35 18113626707592065249 59682541 52 16773527577271860822 636775 72 18053095418408258384 7808743 9 18411414059369668891 7970288 3 8574707988365336505 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 485.79 17.97 2.98 0.95 1.28 0.15 0.16 -13.6 2.11 -0.13 0.03 0.82 -0.13 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1041.907 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 269 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 57 15 88 18 55 80 108 52 97 103 76 70 72 110 13 50 116 64 78 39 25 124 19 34 23 109 45 66 49 87 126 91 123 65 73 95 69 99 67 14 100 102 113 115 96 41 60 93 36 58 122 77 63 24 74 47 92 56 101 82 22 94 105 86 61 11 32 83 46 26 20 53 85 21 43 38 111 75 106 35 68 37 90 17 104 44 89 79 59 81 119 8 48 6 117 40 7 12 71 4 84 9 29 51 98 28 120 31 30 125 33 42 5 2 27 121 114 10 112 3 16 54 107 62 118 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.08 11 0.37 12 0.37 13 0.57 14 0.46 15 0.17 16 -0.11 17 0.05 18 0.08 19 -0.15 2 -0.57 20 0.08 22 -0.15 23 0.28 24 0.28 25 -0.15 3 -0.36 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.36 41 0.15 46 0.15 5 -0.82 6 -0.57 7 -0.8 8 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 14 cation 5 1 6 14 15 16 rings 6 17 18 19 20 22 25 rings 6 5 8 9 10 11 12 rings 7 3 4 18 20 21 23 24 rings 25 0 0 0 0 0 0 0 1 2