61104684 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 16 9 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 20 20 20 7 17 19 9 6 9 21 14 34 35 7 10 11 9 12 13 15 22 16 24 14 23 18 25 19 16 26 27 20 28 29 19 30 31 32 33 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 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 -2.3459 5.6019 0.1291 -0.6641 3.6012 -2.0696 -2.9401 1.7047 0.3342 -2.5774 -4.3183 1.995 2.7296 3.3099 -3.9556 -4.8261 -2.2881 4.0444 4.3346 -1.7994 -0.3829 -1.9833 1.2284 -5.015 2.5255 -4.3528 -5.8992 -3.2884 -1.617 4.8425 -1.7691 -2.4644 -0.788 2.8586 4.5548 -2.0266 -0.4237 2.5421 0.4329 -2.2802 0.6092 -0.4162 0.8967 1.3669 1.8488 -0.202 -0.4592 1.803 -0.9087 2.0628 1.0374 -2.9062 1.3536 -0.0023 -4.3285 -0.4867 2.6954 -1.1873 -0.9872 2.863 3.0269 1.2042 -2.9169 -2.3762 2.0587 -4.8492 -4.8942 -4.351 -2.9383 -2.6056 0.9731 0.278 -0.5509 0.1038 -0.2668 0.0957 0.4651 -0.0802 -0.2066 -0.2935 0.4452 -0.2321 0.1922 -0.112 -0.3135 0.0558 -0.6117 0.3123 0.1602 -0.4142 0.432 -0.6015 -0.4838 0.7287 0.3195 -0.6179 0.0398 -1.0563 -1.2952 0.5254 -1.3771 0.2471 0.0058 -0.4618 -0.1782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A4622C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.5624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15320513481562073528 10366900 7 17275102816957395240 10616163 171 18267589181023643382 107951 10 17676773076702516811 11014199 57 17762059135093775334 11370993 70 18412824655636949743 11552529 35 17987520484064185323 11578080 2 17344339210350875339 12500047 106 18411976975095142777 12555020 224 18410001157453874359 13402501 40 18339646616295565470 13583140 156 17773590714187243696 138480 1 17402614048141318903 14178342 30 18195231446244329000 14617045 38 18336558143898944114 15006816 218 18196095434940898415 15042514 8 18263369264882933699 15196674 1 18408887317382597433 15375358 24 18342459218341211821 17492 89 18118969336700576483 1813 80 16950286195597136524 19141452 34 18410857685274720497 19930381 70 17978792298991849599 200 152 17988920042107487081 20645477 70 18200876175811643180 21033648 29 18270385123435410017 21065198 57 18411136965402265472 21267235 1 18335148582755659561 21478907 32 17978790435408657151 21673915 165 18268145551371925746 221490 88 18263651825974524288 23402539 116 18341606006625910861 23558518 356 17899416664448274355 23559900 14 18411979183014749448 23622692 118 18125997406720066871 23728640 28 18410857698450175691 26918003 58 18341892974470037272 34934 24 18334853909523711970 4214541 1 18408604747168523561 5104073 3 18409449206363507696 532947 4 18125444103490247047 5364581 5 18053928822225261232 5385378 56 18051703144740071889 559249 180 18188203213126636906 5924683 9 18199743820579900111 633830 44 17095805520351488728 6433294 58 18266459811226648938 69090 78 18409728461205589665 9709674 26 18411704304669494119 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.34 10.19 3.69 0.75 6.09 4.03 -0.05 -0.87 -0.9 -2.86 0.77 -0.27 0.17 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 819.541 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 17 35 32 27 10 25 30 23 36 15 9 4 5 6 14 2 16 20 26 18 22 12 33 13 24 34 21 29 11 7 19 31 28 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 0.23 18 -0.15 19 0.19 2 -0.19 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 30 0.15 34 0.4 35 0.4 4 -0.55 5 -0.9 6 0.12 7 0.1 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 7 10 11 15 16 rings 6 8 12 13 14 18 19 rings 20 0 0 0 0 0 0 0 1 2