69923890 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 8 8 7 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 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 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 19 19 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 28 29 29 30 30 31 31 32 33 33 33 34 34 34 17 28 34 9 15 47 14 17 48 15 19 17 23 50 18 24 25 10 11 14 35 12 13 36 12 37 38 13 39 40 41 42 43 44 45 46 16 18 49 20 20 21 22 26 51 27 52 28 29 53 54 55 56 57 58 27 59 60 31 30 61 32 33 32 62 63 64 65 66 67 68 69 2 1 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 -3.22 -6.6225 2.6593 -3.07 3.8819 -4.6318 5.4438 -0.7937 2.0621 -0.3143 0.3344 0.9257 1.5856 -2.011 3.5477 4.0392 -3.6153 4.9317 4.7482 5.3048 5.1193 6.2062 -5.4185 4.7544 6.6651 6.0154 6.5598 -6.3987 -5.2057 -5.9729 -7.166 -6.9532 -5.7459 -7.6447 -1.0896 2.8272 -0.093 -1.0971 -0.0053 0.5852 1.2469 0.6409 1.3599 2.3854 -2.3982 -1.7427 2.2042 -3.4791 3.7432 -4.8377 4.7067 6.6515 3.6898 4.8442 5.159 7.4264 6.4697 7.0937 6.2858 7.2568 -4.4643 -7.944 -7.5568 -4.826 -5.6628 -6.5735 -7.686 -8.6301 -7.4035 -0.3571 -0.2583 -1.84 -2.2821 -0.7015 -0.6835 1.7792 -3.145 -2.7508 -1.8351 -3.8089 -2.05 -4.0239 -2.8981 -0.8416 -0.0462 -1.027 0.9579 0.2738 1.1378 0.4529 2.1451 0.4918 2.9951 1.4136 1.4544 2.3018 0.682 1.4666 2.6315 1.8469 2.8216 3.6748 0.0223 -3.8259 -3.0579 -1.0957 -1.4012 -4.7779 -3.1971 -1.0858 -2.6698 -4.7829 -4.4354 -3.8499 -2.2821 -1.7477 -2.7997 -0.1963 -1.352 -0.1979 2.8233 2.8016 3.7493 3.4248 1.064 0.6118 2.2609 1.5694 3.0809 1.3869 2.0649 3.7254 4.2276 3.2183 4.391 -0.8297 0.0955 0.9038 -1.8258 1.9675 -0.6004 -0.5518 1.0538 0.0212 -1.9501 -0.4018 0.3562 0.235 -1.2007 1.1036 -0.3476 -1.2915 -0.2495 -1.2646 -0.8746 -0.9177 1.3874 0.4211 2.7173 0.8049 0.0322 -2.3242 -2.6347 3.0991 2.142 1.0062 -0.9425 -0.9432 1.0056 0.0308 -1.9845 2.9213 0.4088 1.0813 -0.5451 0.8679 -1.5863 -2.0759 1.5134 1.964 0.4127 -0.9754 -1.6717 -2.1567 -1.5027 0.2201 -2.2987 0.7594 3.4861 0.0815 -2.4964 -1.5357 -3.2468 -1.9287 -3.3544 -3.1803 4.1447 2.4351 -1.7244 1.729 0.0424 -1.7689 -2.9767 -2.0271 3.6081 2.4486 3.5251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AF43200000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 128.6976 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10055352 69 17917716821235452619 10908659 184 18113891641690577676 11062273 29 17702664324657904638 11399510 152 15140945293004720092 11475781 23 17632293514916409634 117089 54 10737556160454488296 11720765 8 17558839390967699910 1200032 147 17749402498659973742 12422481 6 17822844295251932206 12758862 65 11530768158341702148 12975358 362 18264496079465589369 1361 4 8717955696532115155 13627167 48 17274824606630785129 13726171 33 17901400197138463444 13782708 43 12612744705531139236 14294032 229 18337953501501011222 14340393 91 13398639324961266555 15274700 21 17986955344611925611 15510800 12 10737283549957498961 15513586 35 17390509949531533470 15803439 3 15841544219340283438 1768 23 18114465660264454566 19053607 189 18408321077484506892 19304671 126 17060341829401564552 20691028 202 18341331107148736413 20982279 24 14998772848546720200 21033648 29 18341615979376441562 21585481 104 15195299590352351737 21599406 157 13973675148802311041 21647283 7 18040714732267710569 21796203 349 16227701452892017216 22033318 11 17895180096556178464 23569914 152 17058392288380996638 24204213 29 16516798141180456066 249057 25 17897705773301903974 2748736 6 18341878693613684763 3862424 121 12318586965859137997 397830 11 18041573447192443723 4258327 124 17988352660960691677 42767 23 12031789158473472800 474113 269 12324246088230892507 4756326 101 14260480575850857386 50742298 180 17822012003815927721 5109719 28 18261690220074115433 5219985 13 18412543210783526567 5364581 5 18187093824102851405 6058803 2 18055883603349556639 6712543 237 15357974539205735897 9555976 147 17971176261441042586 9849439 229 18341321249587511894 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 663.06 24.37 4.81 2.78 21.07 2.49 1.07 -26.78 7.98 1.09 -2.3 -2.89 -1.98 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1413.867 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 5 2 119 108 103 44 46 40 80 76 115 104 54 67 99 24 32 121 116 120 45 72 117 127 105 85 98 53 78 41 43 26 90 65 37 58 88 7 18 97 70 83 57 69 129 107 124 28 91 10 81 132 62 68 75 87 114 109 95 106 12 112 113 20 93 25 19 130 21 55 8 38 47 79 122 16 23 9 60 74 61 6 36 101 22 59 48 77 111 34 84 131 11 123 42 39 52 35 102 92 27 126 96 86 125 118 73 49 29 100 63 14 4 30 110 94 128 64 33 51 3 13 89 50 17 71 1 66 15 56 31 82 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 14 0.3 15 0.41 16 -0.15 17 0.69 18 0.1 19 0.31 2 -0.36 21 -0.15 22 -0.15 23 0.12 24 0.37 25 0.37 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.87 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 0.28 4 -0.73 47 0.4 48 0.37 49 0.15 5 -0.62 50 0.37 51 0.15 52 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.84 9 0.37 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 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 1 7 cation 3 3 5 15 cation 6 19 20 21 22 26 27 rings 6 23 28 29 30 31 32 rings 6 5 15 16 18 19 20 rings 6 8 9 10 11 12 13 rings 34 0 0 0 0 0 0 0 1 6