62636304 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 8 8 7 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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 14 15 15 16 17 17 19 19 20 16 33 18 34 5 6 23 10 20 7 21 22 9 11 13 14 9 10 15 24 12 12 25 26 16 27 17 28 19 29 18 18 30 20 31 32 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 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 5.0966 6.4905 0.2551 -5.2655 1.1857 -1.1412 2.5962 -3.3882 -1.9954 -3.9361 -1.6738 -3.0587 3.2054 3.2954 -4.2711 4.5136 4.6037 5.2128 -5.6415 -6.0833 1.0901 0.9977 0.5919 -1.5805 -1.0519 -3.4514 2.6583 2.8329 -3.8954 5.1367 -6.3383 -7.1437 4.4645 6.814 -1.5833 -0.6063 0.0721 0.7481 1.0913 0.2336 0.6388 -0.639 -0.7962 0.5646 1.4216 1.5777 -0.2714 1.1284 -1.6591 -0.6921 0.7079 -0.2024 -1.473 -0.2612 1.3366 2.0161 -0.8133 -1.7282 2.2543 2.5179 -0.6523 1.8361 -2.6046 1.0968 -2.2509 -0.0587 -1.8111 -0.1646 1.5281 -0.6691 -0.066 0.3517 0.3114 0.0364 0.054 -0.2477 -0.3476 0.2434 0.5212 0.6204 0.9178 -1.0493 -0.6275 0.6784 -1.2885 -0.4248 -0.5169 -0.0256 1.3771 -0.2487 -0.429 -0.7278 0.8358 1.0035 1.777 -1.7321 -1.0118 -2.152 -0.8059 0.083 2.2314 -1.473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BBC11000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.7408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17060326445372081202 10595046 47 18334860540990426020 10912923 1 18409173203238266048 11128504 68 18040155149215117252 11315181 36 18060425724326295633 11524674 6 16128657466303990151 11578080 2 17606389953000589911 117890 112 8142090857428381847 12107183 9 17687461265309743952 12166972 35 18187086182380670877 12236239 1 18333733515606784525 12730499 353 14996282505098913848 12969540 114 15068613933371844915 13167823 11 18408322193964695242 13288520 33 18272653459194184141 13533116 47 18113896044448053738 13668630 136 18409171008715725766 13862211 1 18130503132878371311 1420 363 17203613691816179829 14251752 14 18187075127640915141 14386348 63 16773801393731135708 14848160 23 16343985810075121031 15042514 8 17986950942037864263 15183329 4 18334293162951739119 15250474 111 18334848424645461402 15348495 7 15984813891453731475 15475509 35 17274259419543351334 17834072 33 18333450949776874484 17844677 252 17703795833401125352 17857418 61 18408881836867229714 18222031 100 18410856572873286372 18681886 176 18343303691476157668 18927931 339 18201721773811276311 19489759 90 17561367270993366657 200 152 18040714766527137377 20374829 77 18201719578761221309 20645477 70 16805598140968050426 21033648 29 15554155970084216466 21150785 3 16008752445976526107 21267235 1 18341617066435391811 220451 1 18334862714095827427 22061861 79 16443060586656296426 221357 26 16805317791040747324 22646028 1 18408884044411847944 2297311 6 17917720092819182049 23035841 295 18341898506867565955 23402539 116 18272366482301161469 23522609 53 18194431993806990337 23536379 177 17894910720127573101 23557571 272 17489320645875255233 23559900 14 18200868608222179657 239999 70 17632579370902232084 26918003 58 15123791790329349046 29717793 49 18408611357586902964 3004659 81 18409731768414849100 335352 9 18343863317304558469 351380 3 18411135848494133262 4214541 1 18343304751637026961 465052 167 18271812370799669694 5104073 3 18059858432561598921 5281201 14 16443343148755410542 542803 24 17385443219662393261 559249 180 18412260615104538239 573450 72 18412543180428104761 59682541 52 15286179731971849362 59755656 215 17988929941875171222 67856867 119 18339922748438740496 7495541 125 17846216699912706496 960060 61 17822014228887892444 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.89 16.39 1.51 1.02 3.48 0.05 -0.03 5.24 1.23 -0.98 -0.11 1.33 0.09 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.821 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 48 18 10 7 47 41 49 34 13 28 29 42 46 15 3 43 6 20 23 36 8 27 40 35 45 38 30 14 12 24 17 5 33 37 4 22 11 2 25 16 9 32 19 26 44 31 21 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 0.31 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.16 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 4 -0.62 5 0.51 6 0.1 7 -0.14 9 -0.15 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 8 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 8 10 15 19 20 rings 6 6 8 9 10 11 12 rings 6 7 13 14 16 17 18 rings 20 0 0 0 0 0 0 0 1 10