68949624 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 9 9 8 8 7 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 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 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 31 31 32 32 33 33 34 35 35 35 19 30 35 12 18 48 17 19 49 18 20 18 21 19 25 50 20 28 29 13 14 17 36 15 16 37 15 38 39 16 40 41 42 43 44 45 46 47 22 22 23 24 26 51 27 52 30 31 27 53 54 55 56 57 58 59 60 32 33 61 34 62 34 63 64 65 1 1 2 1 1 1 1 1 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 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 6.2488 7.1131 4.0604 5.9917 -3.0921 2.5991 -4.3098 -4.8927 4.5978 -5.5626 0.5665 -2.1904 -0.4785 -0.106 -1.5248 -1.1617 1.5791 -4.1437 3.7964 -5.3463 -5.9195 -6.1948 -6.7471 -7.2712 5.8698 -7.8196 -8.0821 -6.4238 -4.9174 6.5426 6.4517 7.7974 7.7066 8.3795 6.8835 1.1001 -2.7697 -0.97 0.0162 0.6352 -0.575 -2.2793 -1.0341 -0.6484 -1.6424 1.0951 2.0454 -2.939 2.451 4.2313 -6.563 -7.5027 -8.4478 -8.9147 -6.7327 -5.9021 -7.3361 -5.0535 -5.3221 -3.839 5.9989 8.3439 8.1604 9.3535 7.8263 3.6876 4.0106 -2.6233 2.0888 -1.6944 -1.1987 -0.2322 -0.6129 -0.3581 1.2554 -2.2236 -2.0164 -3.3159 -0.8593 -3.3698 -0.8983 -2.1666 -0.8063 -1.4974 0.6239 0.2482 0.9113 0.5103 1.8096 -0.249 1.4022 2.0527 0.6408 2.5142 0.9724 -1.3792 1.0638 -1.288 -0.0665 3.0642 -2.4735 -2.1237 -3.1459 -4.2923 -0.0955 -0.5349 -4.1265 -3.7046 -1.0573 0.0839 -1.8826 -3.1475 -2.1007 -0.2457 0.5023 0.014 2.331 1.5862 2.7454 1.3543 -0.1861 0.2451 2.8029 3.3179 2.4473 -2.3597 1.9994 -2.1669 0.0055 2.6623 -1.928 0.0411 -0.1581 -0.3776 -0.3453 -1.2476 0.9765 -1.3305 -0.4593 2.3014 -0.3716 0.743 -0.6285 -0.1763 0.4852 0.9299 -1.5142 -0.2259 -0.5735 1.0512 -1.2212 -0.0142 -2.3102 0.0884 0.1495 -2.2162 -1.0157 3.287 2.6015 0.1777 0.7236 0.7799 1.3259 1.3541 -0.9019 0.5564 1.6695 -1.5943 -0.6988 0.0862 -1.1139 0.2374 1.4083 1.8875 0.9998 -2.4552 -1.6596 -1.2608 -1.5651 -0.8588 -3.2612 1.013 -3.0829 -0.9405 4.0582 3.78 2.8272 3.6491 1.9779 2.42 0.7447 0.8508 1.7748 1.8292 -1.2897 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C167800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.8096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18130791131778834974 10906281 52 18059308611848947178 11497681 19 10952056671387148110 117089 54 9367084267395388892 12522641 126 16056331527236328558 12975358 362 18190202172923070005 1361 4 10015591618841638324 13627175 4 7925910361490602601 13673619 4 8070024475967449310 13782708 43 10015593783230933110 14117953 113 18343304756807181246 14289278 72 14562537249557554803 15183329 4 17917987257138747875 15320294 125 13118286949986572379 15773879 53 17775291585967593536 16096371 109 18115026291010272970 16993089 31 11239990166852438981 17134984 74 10807938176835041740 21033648 29 17530969072994253063 21298829 104 18060423495391022586 21362857 166 12823301178815197524 21585481 151 14562535055214362970 21585482 111 18263082266620913892 21647283 7 17894634759725509360 21814621 53 17240487991754575560 23522609 53 17130441090721265187 241686 156 18120377815449370956 24771293 8 17917993850071958608 2748736 6 18343585144366089226 2835820 40 18048036561114062852 328310 630 18343871021678951537 3418910 222 18060144271415115865 3504750 166 13623825946860738475 3918712 181 18342455989270305256 393628 179 17917699219547013184 393628 194 18271815618101348753 397638 26 16732703831297397025 4169191 19 18412549824784741945 44555599 121 18412263952320657056 504843 32 18271524290549419487 5470011 282 12103842367502610090 6636735 143 17385447634788794554 999808 66 9439398051847319735 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 664.11 30.69 3.84 2.2 20.53 1.24 0.95 25.61 0.35 5.31 -0.82 -4.94 1.27 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1418.285 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 49 39 54 53 111 71 62 117 121 96 73 119 127 43 79 70 19 38 42 33 76 48 95 85 29 125 44 66 55 114 11 98 101 56 74 22 63 27 65 16 46 64 80 102 123 40 91 3 78 58 10 126 67 60 69 47 89 31 17 18 14 84 26 50 15 57 105 115 81 68 90 116 13 113 77 52 107 41 99 28 109 30 94 108 128 36 9 4 21 110 118 34 75 86 37 24 103 25 106 87 112 124 82 93 59 7 100 51 104 72 35 83 45 12 2 6 97 120 32 8 23 92 20 122 88 5 61 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.34 10 -0.84 12 0.37 17 0.3 18 0.72 19 0.69 2 -0.34 20 0.41 21 0.31 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.96 4 -0.36 48 0.4 49 0.37 5 -0.87 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 8 -0.62 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 9 donor 4 5 7 8 18 cation 6 11 12 13 14 15 16 rings 6 21 22 23 24 26 27 rings 6 25 30 31 32 33 34 rings 6 7 8 18 20 21 22 rings 35 0 0 0 0 0 0 0 1 12