60651688 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 7 7 7 9 9 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 8 9 6 7 21 34 21 8 10 11 13 8 22 23 10 16 17 14 21 13 15 18 24 15 25 26 19 27 20 28 29 30 31 20 32 33 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 -1.7404 0.893 2.3513 0.9276 -2.2535 2.2181 0.1229 -1.292 -3.3747 -3.4543 2.755 4.3882 3.0348 4.1085 4.9251 -4.5047 -4.7108 5.2615 -5.7359 -5.8399 1.9202 0.5141 0.194 2.6219 4.5589 5.9782 -4.431 -4.8034 6.302 4.9427 5.224 -6.6231 -6.8059 1.7835 0.6835 -0.5383 3.1654 2.1732 -1.5435 -0.3554 -1.2558 -0.8309 0.39 -0.8564 0.9269 -1.3069 -1.4722 1.0922 -0.0246 1.2043 -1.3014 -2.5007 0.7403 -0.496 2.1063 -1.1026 -2.3262 -2.4732 2.0777 0.1172 2.1706 -2.2655 -2.2769 -3.3279 -2.8312 1.355 -0.8404 3.955 0.9478 -0.6014 0.3592 -1.1089 -0.2477 -0.3132 0.3614 0.2913 0.4827 -0.1456 -0.1964 0.1587 -0.1357 0.0975 0.2754 0.6609 -0.611 0.3488 0.1911 -0.4368 -0.3781 1.3763 0.1347 -0.2334 0.1825 0.5035 1.1503 -1.1031 0.0901 -0.2945 1.3916 0.3189 -0.7958 0.2307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D78A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.0416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17022902333188968387 10595046 47 18270398420711387727 10688039 33 17894631409635447916 10937287 8 17178573654619356996 11405975 8 18335423516813897571 11545043 162 16950857976366893089 12107183 9 17693381036061623347 12166972 35 18272933825362672065 12236239 1 18343018878740314787 12403260 363 18341896285953021873 12616971 3 18343872125939214355 12760667 363 17970064440537144690 128620 24 14117803513568461403 13167372 99 18270967843344275513 13167823 11 18413105082705223071 13533116 47 18412261774212854321 13911852 28 18120369861639183466 14251764 18 18410007733154442258 14341114 176 18409453591630260299 15183329 4 18410293592527604591 15196674 1 18411702092887930673 15788980 27 18342740715141126483 15848702 151 18411702062786340519 15885798 251 18261109630779485066 17349148 13 18131635577629512155 17492 89 18265898140677895506 17844677 252 18411144658084182059 18186145 218 17821722866859581947 18222031 100 18270970055357927822 18335252 114 18337097974797889493 18681886 176 18202277026698389666 192875 21 18342742909568676112 200 152 18201999936919873451 20028762 73 18273210872360586494 20511986 3 18201423792605327321 20715895 44 18128259991650494761 20832881 197 18187928335594570754 21033648 144 18263634224997929733 21033648 29 17241031181011990557 21033650 10 16485600691545421793 21065198 57 18335986488036426827 21267235 1 18411145705433800922 21279426 13 18116707413727712812 21478907 32 18047470016124619618 21709351 56 18412820270760060679 221357 26 18261387823699717853 23402539 116 18273209773133132327 23557571 272 15769509654727046257 23558518 356 17536595462750838410 23559900 14 18412260666085269186 3004659 81 18341897368411335498 335352 9 18409731725101302975 345986 75 17897990353665986370 34797466 226 16630249202827006560 351380 180 18410011044093952033 3545911 37 18341615931609185131 4073 2 18114466776539739874 4214541 1 18412826889325768815 474 4 18188211013035172529 5104073 3 18341899614542049611 57724786 102 17241059789499330421 6328613 192 18262809591778829084 67856867 119 18272365438022871169 8509985 295 18408319982441529872 9971528 1 18335419071622654444 9981440 41 17545315740941817984 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.43 13.57 2.44 0.82 7.2 1.06 -0.01 -3.22 -0.35 -2.67 0.09 0.23 0.12 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 892.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 148 109 25 142 31 101 130 49 127 175 174 128 10 120 169 80 108 7 126 172 145 52 107 22 90 89 150 118 39 170 123 92 111 133 139 138 11 146 98 154 56 122 112 134 40 119 149 161 12 167 51 60 131 20 160 158 171 165 157 48 33 41 84 116 147 75 164 64 78 141 168 18 57 113 29 43 46 81 152 136 30 17 129 100 9 137 77 76 166 83 124 15 65 135 63 162 155 13 70 173 45 114 156 37 26 71 88 5 115 97 47 144 132 38 82 54 93 87 74 91 95 73 163 14 55 4 68 42 117 79 67 24 103 34 105 125 23 99 61 66 140 72 159 96 16 121 3 59 32 50 6 36 8 110 151 2 143 106 104 102 19 94 153 85 44 35 58 28 27 69 86 62 21 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.23 11 0.09 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 0.63 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.65 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 0.08 7 0.46 8 0.2 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 21 anion 5 1 5 8 9 10 rings 6 6 11 12 13 14 15 rings 6 9 10 16 17 19 20 rings 21 0 0 0 0 0 0 0 1 3