60186986 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 9 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 26 26 27 27 28 28 30 30 31 31 32 32 33 33 34 34 36 36 36 37 37 38 38 39 40 40 41 35 39 22 59 23 25 29 36 12 17 23 18 19 25 16 21 53 25 32 60 12 13 14 15 42 43 16 20 18 44 45 19 46 47 17 22 48 49 50 51 52 21 24 26 54 55 28 27 56 29 57 29 58 30 31 33 61 34 62 37 38 35 63 35 64 65 66 67 39 68 40 69 41 41 70 71 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 17 7 22 16 48 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 5.1961 7.4462 -3.8513 -0.6788 2.7854 -7.8635 -1.0734 1.0412 -4.6622 3.2655 -1.3511 -0.5634 -2.8343 -0.9245 -0.9751 -3.2964 -2.4905 0.0341 0.5199 -3.9886 -5.1126 -2.6301 -0.2791 -4.2011 2.4096 -6.4243 -5.5071 1.1572 -6.6016 1.6332 2.0458 4.679 2.9975 3.4102 3.886 -8.9428 5.3805 5.3692 6.7721 6.7607 7.4623 0.5026 -0.6581 -1.7953 -0.4581 -1.2535 -1.5358 -2.8406 -0.5114 0.4975 1.0704 0.7075 -5.2568 -1.8221 -2.6191 -3.3683 -7.233 -5.6589 -3.9198 2.8664 0.9535 1.6853 3.3687 4.1024 -9.8709 -8.9514 -8.9471 4.8555 4.9077 7.2996 8.5457 -2.0482 1.7099 -3.736 -4.1421 1.6911 2.508 -2.0761 1.9187 -1.1229 1.8219 0.4641 -0.778 0.1491 0.7314 1.683 -1.1444 -2.3934 1.9144 2.0164 0.9838 0.1601 -3.0231 -3.0579 2.3543 1.7997 0.6406 2.8488 -2.7924 2.0034 -2.1635 -3.1699 1.7243 -1.9118 -2.9183 -2.2892 1.5905 1.7659 1.5881 1.6711 1.4935 1.5351 -0.6751 -0.8237 0.9293 -0.1623 1.5112 2.5699 -3.1081 2.8638 1.8827 1.3279 3.0339 -1.9334 -3.7386 -2.2739 3.0363 -0.0707 3.9064 -4.1311 1.9558 -1.8757 -3.6598 -1.423 -3.2113 2.1619 1.1525 0.8284 1.8712 1.545 1.3865 1.461 -0.9852 2.6999 1.9248 -0.8292 -1.934 -0.2868 0.2028 -0.4307 0.3613 0.3381 0.1418 0.7011 0.1995 -1.335 1.0275 0.363 0.4922 -1.4884 0.941 0.0324 0.158 1.8782 -0.4078 -0.2336 -0.765 0.0615 -0.3339 -0.559 -0.1836 -1.7096 0.4478 0.3377 -1.8531 0.3041 -0.8463 -0.1228 1.5427 -0.8668 1.5431 -0.8663 0.3385 0.4921 1.7946 -1.9733 -1.7598 2.0752 0.7158 -0.2642 -1.4266 -2.4796 1.5898 1.3013 0.467 2.0659 2.6777 -0.3732 0.1744 -0.5359 2.8106 1.2602 -2.5067 1.3486 -2.749 1.0879 -0.2284 0.8811 -0.9095 2.4886 -1.842 -1.8034 0.3392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396616A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.0907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.226 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18342453704468639998 10290309 65 18340783605966942782 10305334 12 17749380503130573474 10675989 125 17978511927790059449 10864689 126 18341903970139923822 11112241 14 17488735817584794688 11135609 187 18341331098717479897 11513181 2 18202568379973703622 11524674 6 18201717400891023340 12144603 126 17676489488998054724 12422481 6 18338512049861897234 12522641 33 18410572872824123581 12925494 130 18409729577422456538 13811026 1 18410293601101721415 14725015 67 18117838790134900558 15082195 135 18059016051582906998 15351339 4 18271241600207188297 15439362 3 18336545998406670757 15927050 60 18342733061182760430 16112460 7 18270695147201824321 20511986 3 18273491273510213095 20554085 129 18059845178044882696 20642791 35 18338519625256013399 23559900 14 18339361868912146345 27425 322 17313396667806262717 3298306 158 18270966846405297988 3411729 13 18410290290014245608 354706 109 18411407410971512546 3633792 109 18269557148435476777 4017518 198 18272096006904728958 4093350 32 17846219912542605575 4144715 1 18261406571707699706 4403749 210 17843392141252796048 5085150 59 18412822512479813712 5265222 85 18050015690538567628 6669772 16 18261106336181217491 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 785.81 19.14 4.81 1.57 5.54 4.27 0.27 -18.09 3.37 -0.15 0.3 -2.14 0.17 3.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1732.735 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 423.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 120 51 105 59 58 72 124 37 127 116 21 128 57 28 126 50 139 123 34 144 18 5 73 125 136 62 98 112 90 104 71 56 81 24 115 114 45 86 40 117 101 93 69 60 97 13 54 108 70 141 39 94 74 68 55 48 134 82 130 46 96 88 14 107 110 61 38 83 41 100 77 25 6 75 85 63 64 147 121 12 3 36 133 80 132 17 137 11 4 9 22 27 87 30 118 67 31 135 20 99 142 131 109 47 91 53 32 43 89 146 106 76 95 65 78 42 35 8 119 111 145 26 79 19 66 103 140 129 23 33 29 44 10 84 15 49 102 16 7 138 122 52 92 2 113 143 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.19 10 -0.55 11 0.18 12 0.3 13 -0.18 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.19 21 -0.15 22 0.28 23 0.54 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 0.09 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 0.19 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 5 -0.57 53 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.36 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.66 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 9 13 16 20 21 rings 6 20 21 24 26 27 29 rings 6 28 30 31 33 34 35 rings 6 32 37 38 39 40 41 rings 6 7 11 12 13 16 17 rings 6 8 11 14 15 18 19 rings 41 1 1 0 0 0 0 0 1 2