24816687 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 17 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 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 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 27 27 28 28 29 30 30 31 20 14 16 49 26 27 11 12 13 14 18 43 29 31 9 10 14 32 11 33 34 12 35 36 37 38 39 40 15 41 42 16 17 19 20 44 22 23 21 45 21 46 24 47 25 48 26 50 26 51 28 29 30 52 53 31 54 55 1 2 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 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 2 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 -8.3681 0.4794 -6.1906 6.3451 -4.0184 1.0448 8.9456 -1.144 -1.7619 -2.0362 -3.2109 -3.4764 -5.4119 0.2153 -6.3441 -6.689 -6.8633 2.3928 -7.553 -7.7271 -8.072 3.0836 3.0305 4.4119 4.3589 5.0496 7.2041 7.2122 8.0824 8.0859 8.9248 -1.0621 -1.7438 -1.1736 -1.6478 -2.0223 -3.2367 -3.6178 -4.06 -3.5111 -5.5393 -5.7342 0.6575 -6.5946 -7.8299 -8.7441 2.5984 2.5598 -6.5385 4.9449 4.8241 6.5627 8.1183 8.113 9.6259 -3.0165 1.2903 2.4244 -1.558 0.8339 -0.5426 0.6729 0.3882 1.7842 -0.5576 1.7311 -0.5319 0.8344 0.447 0.341 1.1604 -0.9507 -0.7999 0.6879 -1.423 -0.6037 -1.8434 -0.0108 -2.0978 -0.2651 -1.3085 -0.4763 0.5232 -0.3558 1.5975 1.6253 0.017 2.2581 2.4303 -1.582 -0.2813 1.4129 2.7489 -1.189 -0.9615 0.2577 1.8529 -1.17 -1.5903 1.3154 -0.9586 -2.4661 0.8098 2.8396 -2.912 0.3502 0.478 -1.1063 2.3857 2.4407 -0.6042 -0.3592 -0.9851 -0.3575 0.8194 1.0037 -1.6779 1.1166 1.1699 0.3146 1.6573 0.8293 1.2645 0.4916 0.1902 -0.8846 0.2771 0.6587 -1.8726 -0.7108 -1.7858 1.2749 -0.2986 0.934 -0.6395 -0.0233 -0.4566 0.51 -1.5215 0.3839 -0.7185 2.1472 0.1793 1.8331 0.3706 -0.7486 2.7079 1.6148 0.1757 1.8394 2.1913 1.5232 1.7052 1.1149 -2.7156 -2.5629 2.0223 -0.8215 -1.7929 1.4172 -1.4053 1.3798 -2.3048 1.1275 -0.8623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AAC2F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3013 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 16917068875695932027 10162869 55 18335420210089798396 10533779 1 11459240456712628519 10533779 47 8862670143677538100 10917259 128 15141221210114720149 11135609 187 17894347752862739347 11146346 40 17202766046753568184 11315181 36 18413111646010980449 11456790 92 8502651511050470182 11475781 23 14851892413077349850 11477941 20 17676478463900733629 11621639 307 14852985294436041047 11672396 167 18127130776219343030 12089408 11 18202570553722052274 12144603 126 18270968951651715905 12373685 5 16226041215006938690 12539745 222 14692574317613343323 12664476 115 15719399439163667549 12838862 33 17894907452063538896 13165053 68 18054787548910607070 13553643 46 14056717959213264310 13782708 43 17203323365318359419 14142895 15 18342740762781399044 14150023 24 12396293768704099273 14251764 18 17917711296831297634 14429380 56 18259988193539309868 14444916 359 13614522956612278604 1454969 45 18272089379342565058 150020 25 18412266159917782602 15183329 4 17749102250185974667 15419008 145 9727362320199976519 15461852 350 18413672417840813573 1577012 14 18341618053502397521 15979999 66 18334572456038682197 16991971 28 17489868249815426936 17093844 174 15502384426431198561 1754911 235 18411422791460136108 17686467 74 17917426549179692193 1818759 1 16200435783934794639 18365409 1 18341053042340078006 20105231 36 13110966427127796524 20554085 129 16443062812109025264 21150785 3 18411980256492160041 21267235 1 12319736951984501642 21591340 7 11818997409206700545 21781051 124 14764343864815311372 21781055 127 11314588646082781930 21792965 106 15648154293554907109 21927370 108 15913336797080221211 23389318 12 18413388748098858772 23576562 1 18187928451611052175 246663 6 14908181945526697152 24771293 8 18040721337938279692 3178227 256 11887954350479264388 328311 84 12391510871885215648 397638 26 10737290151201322705 397638 5 14273729664282344268 4093350 32 11314301746436379864 4330586 98 18115310128709274667 445580 167 18273495671862906392 45377200 153 16988561342053295806 4616759 239 10881685668552332237 504579 68 18272369789167503460 5381727 24 17775284938291233030 54039377 194 17988923418922200135 54583773 228 18337955704681830598 5937810 71 18187645735706278349 6201320 215 12757411857366942271 636775 8 18059860597320535295 6673363 416 17704359870699139384 9995097 26 17703792543461216887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.28 33.92 2.2 1.54 14.81 0.49 0.3 2.21 17.31 -2.23 -0.17 -0.89 -0.22 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1303.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 86 117 47 30 32 39 58 66 79 141 64 96 25 147 62 130 97 121 19 125 100 95 107 60 50 76 2 104 126 33 145 118 46 22 101 43 106 84 77 63 122 73 49 68 11 24 137 132 143 65 146 55 113 136 105 6 111 53 87 91 41 135 40 67 35 114 102 14 80 57 42 149 98 61 83 56 108 127 129 138 116 90 142 140 94 71 34 18 93 74 38 78 5 37 21 28 4 26 89 133 69 88 92 54 10 134 139 51 119 85 70 131 123 99 52 103 59 13 82 3 8 110 144 112 16 75 72 148 44 7 109 120 124 20 31 29 36 27 23 81 15 12 128 9 45 48 115 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 11 0.27 12 0.27 13 0.41 14 0.57 15 -0.14 16 0.08 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.16 3 -0.53 30 -0.15 31 0.16 4 -0.17 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.55 7 -0.62 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 6 15 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 5 8 9 10 11 12 rings 6 7 27 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 6