70679359 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 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 13 14 14 14 15 16 16 17 9 27 11 18 34 18 7 10 25 11 12 26 8 11 19 9 20 21 10 22 23 24 15 17 14 15 28 29 16 30 31 32 17 18 33 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 5 8 11 19 1 1 9 1 8 10 22 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 4.3902 1.5788 -4.9384 -4.1425 3.9025 0.3835 2.7731 2.9997 4.3219 4.4225 1.5313 -0.8776 -2.554 -3.506 -1.1723 -3.1142 -1.8993 -4.0994 2.7197 2.1815 3.0843 5.145 5.4536 3.8063 3.6347 0.4836 4.2661 -2.4824 -2.9861 -4.5196 -3.532 -0.4531 -1.6425 -5.6157 2.5127 -1.7047 1.2493 2.1061 -1.0642 -0.278 -0.3359 1.1491 1.1932 -0.1888 -0.8502 -0.6024 -2.2323 -1.0527 -1.8381 0.2186 0.4213 1.2969 -0.5434 1.5875 1.7163 1.3462 -0.4563 -0.2907 -1.9759 0.5628 3.5361 -2.8428 -2.878 -1.3537 -0.8653 -2.6501 1.3567 1.958 -1.3264 -0.5879 -0.9993 0.966 0.3558 0.8174 0.9522 0.673 -0.0866 -0.7054 0.2942 0.4052 -0.4741 -0.7422 -0.0308 -0.0491 0.4813 0.0566 2.0264 0.0892 1.6071 0.6226 -0.9562 -1.6072 -0.0093 1.3811 -0.4685 -1.3822 0.3008 -0.4496 -1.8238 -0.0235 0.9705 -0.9644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367B3F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.6309 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260260850583801013 10498660 4 18342178907696660568 11405975 8 18334856108747739714 11796584 16 13254792396078867773 12173636 292 18342729758489747895 12390115 104 17917163710719901009 12788726 201 17755573094637556130 13583140 156 17748830679055689497 13675066 3 13045929223190426930 14123260 362 18411987970222022041 1420 369 10087640411695212333 14252887 29 12540693687525803352 14415576 193 18412263943551276798 14848178 5 11743844616648111732 15196674 1 18411417336629909520 15239154 128 18408324397335788992 15239191 94 10663828481078046636 15342816 4 10231758920339496522 17834072 32 18409733962578836276 17959699 21 18408040714777608192 18186145 218 17385438826201142930 193927 3 11671773923086245533 200 152 11815891254224103403 20645477 56 18411420588278933115 20645477 70 14476957900460766520 20871999 31 18272081742975349271 21503847 285 17967534562875436236 22079108 93 17240208741998224321 22646028 28 10159701295841320440 23227448 37 18334575788905949189 23366157 5 18122345671075548463 23402539 116 18343010078214967326 23402655 69 18412827997448358792 23557571 272 18272658990663824535 23559900 14 18130788898274670694 23596394 208 16845024445848648846 268830 7 17894620474732594468 2838139 119 17170929506796896397 32948 21 18202285784299729554 3472631 163 18408042918269917989 4028521 119 18411132524458400017 42 15 9007064573409861618 474 4 17967813885741124768 5104073 3 18407755949998290138 543358 83 18408888434480419152 633830 44 18113335336531046042 76465 3 10880004536173350308 77779 3 18411136965460092770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.71 10.96 2.36 1.04 1.41 0.54 -0.08 6.22 -2.27 -0.48 -0.47 0.28 0.27 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 716.801 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 14 11 9 4 12 13 10 5 3 16 2 7 8 6 17 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.41 10 0.27 11 0.57 12 0.11 13 0.14 14 0.14 15 -0.29 16 -0.12 17 -0.15 18 0.71 2 -0.57 25 0.36 26 0.37 27 0.18 3 -0.65 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.9 6 -0.54 7 0.33 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 3 4 18 anion 5 5 7 8 9 10 rings 6 12 13 14 15 16 17 rings 18 2 2 0 0 0 0 0 1 6