60184907 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 72 73 74 75 76 77 9 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 32 32 33 33 34 35 35 36 36 37 37 38 39 39 39 34 21 66 22 32 33 31 39 10 15 20 16 17 22 14 19 25 10 11 12 13 40 41 14 18 16 42 43 17 44 45 15 21 46 47 48 49 50 19 23 26 27 51 52 53 54 24 30 55 28 29 56 57 58 59 31 60 34 35 32 61 62 33 63 64 31 65 67 68 69 70 36 37 71 38 72 38 73 74 75 76 77 1 1 1 2 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 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 15 6 21 14 46 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 72 73 74 75 76 77 -3.9393 -4.3298 5.2354 7.5676 -0.1997 -1.9555 3.069 -2.3783 0.3616 -0.5657 -0.4982 1.4526 1.0822 -1.8751 -2.7129 2.4541 2.1237 -0.1567 -1.3526 -2.0522 -3.205 4.4588 1.0467 5.016 -3.7776 -1.4008 -3.4289 6.3451 5.1621 1.0136 -0.1936 7.4964 6.398 -4.3093 -3.823 -5.584 -5.0979 -5.9784 -1.4683 -0.6322 -0.0864 2.0161 0.9894 0.3691 1.6042 -3.6064 3.2172 1.9696 1.6552 2.6016 -1.3504 -1.7738 -3.5237 -2.4488 2.0031 4.366 -3.9466 -4.4227 -4.0063 -2.3673 6.5653 6.2861 4.2714 5.2642 1.9463 -4.6404 7.4485 8.4399 6.5436 6.2899 -3.1461 -6.2693 -5.4049 -6.9709 -1.2861 -1.9518 -2.1124 0.607 1.062 1.2365 0.6651 -6.3003 1.5676 1.4977 -2.1147 0.3201 1.4883 -0.9165 0.039 0.717 -0.8758 0.3105 1.1845 1.8252 -2.2567 -2.9791 2.0519 0.2202 1.5162 -2.9354 1.9012 -2.4783 -4.3348 2.5741 2.6353 0.6774 -4.2908 -4.9792 1.6762 -0.1501 1.8098 3.8248 2.2961 4.3111 3.5468 -6.9499 1.399 2.463 -0.8644 -0.1669 1.0127 -0.1599 0.3129 0.9105 2.0957 2.7811 1.959 2.8809 1.2806 -0.7967 0.511 -2.4222 2.6421 -3.3394 -1.6621 -2.7326 -4.8207 3.1631 3.393 0.0404 1.0351 -4.8038 0.9887 1.2093 2.2318 -0.9239 -0.658 4.4296 1.7006 5.2848 3.9253 -7.9922 -6.9662 -6.5194 2.0537 -2.6413 -1.5503 1.2533 0.8238 -0.861 -0.7513 -0.4394 -0.8247 -1.3624 -0.5999 -1.9002 0.4959 -0.7117 -1.0609 -2.0409 0.3209 -0.2189 -0.1355 0.5121 -2.5103 -0.6333 0.0747 0.7063 -0.3596 0.211 0.8268 0.5314 1.6104 0.4231 0.4878 0.2502 1.2727 1.5923 0.3513 1.8825 0.6415 1.4071 0.873 -2.4545 -1.2184 -1.6403 -2.8737 1.2699 0.901 -0.4328 -2.7765 -2.4081 0.0656 1.2899 0.6757 1.2394 -2.7647 -3.2458 0.0388 1.1775 -1.0121 -0.6827 0.679 0.2516 1.4688 -0.2587 1.5755 2.6432 0.6446 -3.5597 -0.7376 0.284 2.0333 0.3073 -0.2463 2.4784 0.2711 1.6329 1.1547 -0.1098 1.6473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396594B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 117.15 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.146 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18339643459299060441 10258939 38 17203039790049771149 10985338 8 15981731724328428105 11007060 377 18273500086830960217 11049842 53 18191330267879071550 11136131 41 18262239890115719619 12422481 6 17968106269760739576 12788726 201 17904221551736544148 12988421 55 18336256860475283037 13140716 1 18337400322740749463 13540713 5 17841973526407986173 14790565 3 18411138004731096896 14955137 171 17475807450664981191 15347590 135 18200329766352675857 15361156 5 17913771901884340036 15439362 3 17828457212545293461 15444296 121 18338802346701888620 15927050 60 18342181012209608255 16090146 7 18335133237185716525 16096371 109 18122911927857921585 16112460 7 18339074900371661874 16114785 44 18342747359645457211 17913733 40 18265621983202688497 18393751 57 18409457968587797449 19319366 153 18198624337306802929 21033648 29 18198920123299868177 21639891 77 17832421278254760871 21756936 100 18272932721888678261 21792965 20 17332780147414228115 22889206 1 18122345679237838931 23522609 53 17823714126122291956 249999 5 18123478167824635377 283562 15 18340198696245611703 3380486 145 16908331288470200061 4144715 1 18268994374971496408 4403749 210 18408324414727434689 469060 322 18333735732791611405 563151 248 18259705597296261720 563151 74 18266469694183683193 563151 97 18339064996472879557 57527293 21 16589174721753725989 6058803 2 17825960496680265412 6679774 75 17823439123070400410 6691757 9 18336537300971230940 6695519 79 18053981422741775009 6697151 62 17108176912187394205 79837 15 18337675312179725474 9896288 288 18337962276240691875 9981440 41 18336839619302787065 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 756.91 14.4 7.87 1.89 22.07 17 0.7 -20.85 -6.54 -7.77 -3.78 -1.11 -0.89 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1647.127 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 415.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 39 22 81 6 60 84 61 66 26 23 36 35 82 58 70 87 41 86 54 69 24 91 29 93 68 92 37 40 51 71 80 14 12 94 76 56 67 74 64 57 53 2 11 45 27 30 38 16 83 25 65 7 73 13 97 63 49 88 95 33 19 5 3 31 32 96 48 79 90 75 47 98 62 34 59 42 28 85 55 72 15 44 17 46 18 99 77 21 52 8 89 4 43 78 20 10 50 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.19 10 0.27 11 -0.18 14 -0.33 15 0.45 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.41 21 0.28 22 0.57 23 -0.15 24 0.06 25 0.26 26 -0.15 27 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.56 5 -0.36 55 0.15 6 -0.81 60 0.15 65 0.15 66 0.4 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 8 0.05 9 0.18 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 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 23 26 30 31 rings 6 27 34 35 36 37 38 rings 6 4 24 28 29 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 39 1 1 0 0 0 0 0 1 1