68649552 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 12 13 10 24 11 25 14 27 15 10 15 16 15 17 16 17 17 28 29 11 13 12 18 14 19 20 21 22 23 26 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 6 11 13 1 1 11 3 10 12 18 1 1 12 1 11 14 19 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 2.5599 0.9025 0.8077 4.9832 -0.8988 -0.8246 -2.8699 -2.8583 -4.8741 0.5999 1.3675 2.746 1.1893 3.7504 -1.4972 -1.5765 -3.507 1.4394 3.1701 1.1887 0.7147 3.4256 3.9164 0.3521 1.3416 -1.0386 5.6068 -5.3889 -5.4058 -1.1588 -0.4846 1.2483 -0.1268 2.0616 -0.2286 0.9755 -1.3692 -0.1514 -0.3296 0.8508 0.2596 -1.4982 0.4682 0.9992 -1.3638 -0.1521 1.7224 0.637 -2.44 -1.6542 -0.0105 1.5344 -1.2124 1.9887 -2.3192 0.027 -1.0136 0.7115 -0.7134 1.7067 -1.4978 0.2184 0.426 0.1941 0.115 -0.128 -0.2032 0.3261 -0.2456 -0.5355 -0.4413 0.5893 0.2549 0.0006 -0.0663 0.413 -1.4735 0.1165 -1.4169 1.5174 0.7718 2.0421 -1.8334 -0.0144 0.9485 -0.3446 -0.1666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417825000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.8126 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18411136947989800325 11401426 45 18334852835554937044 12236239 1 18040432196053944651 124424 183 16298389062902963612 13380535 76 18411140237982696054 14115302 16 18262243321403568557 14993402 34 17894353293496715836 15536298 74 18271529693501238742 15775835 57 17418372506314017175 16945 1 18337126608563785420 17862501 102 18335133177235216800 18175812 5 17560795588838747440 18522853 276 18410856564024596553 200 152 17703788119876783263 20201158 50 18413110571620290071 20279233 1 18131638897528572623 20344682 1 17489869340726343101 20510252 161 18130228142901513569 20645477 70 17631738166522878766 21267235 1 18410583889441299583 21501502 16 18128542552493899178 23402539 116 18411409639784992030 23402655 69 18272365331239324701 23557571 272 17917438596362392600 23559900 14 18129662994188392046 2748010 2 17979921832271628385 296302 2 17275106132508655927 528886 8 18412825806440206746 57005193 9 18409442592224374551 69090 78 18343581845572873087 7364860 26 18198904897339519425 9709674 26 18272097066965234382 9981440 41 17178847437478347328 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.58 7.23 1.5 0.93 0.19 0.1 -0.06 -0.35 -0.06 0.36 0.11 -0.44 0.06 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 641.728 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 13 8 4 6 11 7 3 12 10 2 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.58 11 0.28 12 0.28 13 0.28 14 0.28 15 0.84 16 0.45 17 0.71 2 -0.68 24 0.4 25 0.4 26 0.06 27 0.4 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.42 7 -0.66 8 -0.66 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 rings 17 3 3 0 0 0 0 0 1 3