52470605 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 14 6 14 25 7 8 26 9 12 30 7 11 7 10 24 11 16 14 15 27 28 29 17 13 18 15 19 31 20 32 21 33 22 34 23 35 21 36 37 23 38 39 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 6 2 10 7 24 2 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 -1.2195 0.0395 3.3044 -3.5596 2.8362 1.2882 2.4717 4.2708 -2.3284 1.3752 3.9567 -4.471 -3.7891 -1.1696 -2.4384 5.3594 4.7658 -5.833 -4.4991 6.1541 5.8643 -6.5167 -5.8619 1.2852 0.0423 3.2255 1.3449 2.3076 0.5388 -3.7722 -1.6502 5.5822 4.5491 -6.3435 -4.0012 7.0135 6.5005 -7.5757 -6.4148 -2.7274 -1.0513 -0.9225 -1.1074 0.1004 -1.7782 -0.8464 0.0392 -0.7306 -2.6371 0.664 -0.094 0.9611 -1.5644 0.5451 0.4051 1.7184 -0.0311 2.1376 1.4564 2.1028 1.1457 2.2146 -2.4649 -0.1232 -1.5706 -2.0184 -3.2119 -3.3423 -1.9997 1.1378 -0.098 2.227 -0.8626 2.9783 1.7759 2.9168 1.2271 3.1194 0.6294 -0.3617 0.8322 0.5644 -1.0847 -0.3973 -0.2493 0.6849 0.0989 -1.6572 -0.5188 0.3708 -0.2391 0.1553 -0.4046 1.4773 -0.9747 0.6861 -0.5507 1.0084 -0.1955 0.3674 -0.2416 0.4594 -0.7725 1.6048 -2.5616 -1.6766 -1.712 0.9892 -0.8486 2.4113 -1.9087 1.1602 -1.0253 1.5928 -0.5338 0.5988 -0.4797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0320A34D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.8588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.946 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113905974380851857 10319926 262 17967540055680068514 10622 236 12182138663858629113 10670039 82 18059309668959625696 10692045 39 18042116575286413906 10939801 23 18114467876663804196 12107183 9 18188476979365604130 12403259 118 18263640830884542134 12403259 415 18340498793409603559 12596602 18 16877943866733988081 12633257 1 16515967068453910574 12760667 363 8070032164290302279 13167372 99 18334573525674585272 13402501 40 18411980256313474577 13540713 4 18269578120165262558 13673619 4 8862942783874592607 13685833 64 11025797595914462188 13785724 45 17831009131900192170 14123256 34 8070028895467087096 14216079 64 8574709101241660737 14251764 30 8790884085871664752 14294032 229 18057890332048931807 14341114 328 17603867840534536428 14347332 77 11383846938870769458 14576447 43 11167950169268369324 15188451 53 15430325797242719123 15238133 3 18186805811895863508 15510800 12 11531022068440450512 15519825 34 16226903297022430145 17134984 74 12679457595528057652 17980427 23 18261109737578954311 18222031 100 12107505931571918142 193927 3 11674872273886353226 20715895 44 18410292488911400832 21307412 95 10159691379548331185 21315764 119 12535356683733336033 21585481 104 14692307126569049465 21859007 373 16807275913965214135 22149856 69 18195274190671482379 2215653 11 9511456689815417361 22849339 104 14691988303126393261 22950370 63 9799690419788389615 23016692 55 9439405743658960730 23559900 14 18193848049952972399 270888 7 18412824707266241068 2748736 6 18410848837669042629 2767999 5 18273210902276969048 2838139 119 18343010112643361956 2916195 48 18409729539337294019 312425 54 16370724828982380809 34797466 226 17988932115956323719 351380 3 8646773291763662952 3680242 22 18260831458184700248 465052 167 10665235834275812728 5104073 3 18042412335703568035 5219985 13 18342457088581018630 543368 44 17846498115561591841 559249 180 8502384321588178703 5718773 13 7925614589385564929 59682541 52 16271655485941023244 5969126 39 18126279986105389367 7062679 13 9439405722390021436 7808743 9 18409445929181835507 7970288 3 8574439720428930696 960060 61 12679457590784164098 9981440 41 18334298686222381067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.54 17.63 2.6 1.12 2.89 0.61 -0.05 -14.18 3.43 -0.04 -0.6 -1.16 0.16 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 997.364 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.4 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 16 15 5 13 12 8 3 18 11 10 9 4 17 14 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 11 0.23 12 -0.15 14 0.71 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.37 26 0.27 3 0.03 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 5 -0.57 6 0.48 7 0.01 8 -0.15 9 -0.24 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 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 3 5 7 cation 5 3 5 7 8 11 rings 5 4 9 12 13 15 rings 6 12 13 18 19 22 23 rings 6 8 11 16 17 20 21 rings 23 1 1 0 0 0 0 0 1 11