65326474 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 35 8 8 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 19 19 19 13 7 8 16 19 5 9 10 15 20 21 7 12 13 22 23 9 11 24 14 25 14 27 16 26 17 28 29 30 31 18 18 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 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 35 36 1.0347 -0.5448 4.7814 -4.1533 -5.1868 1.7683 0.3914 -1.8492 -2.8161 -4.5237 -2.2196 2.6403 2.1858 -3.5569 -5.7894 3.9301 3.4755 4.3475 6.0847 -5.9866 -4.751 0.159 0.3789 -2.5206 -5.5624 2.327 -1.5256 -3.8466 -6.2733 -6.5415 -5.0213 3.8175 5.3342 6.6266 6.0423 6.646 -2.8525 -0.0253 1.6008 0.3257 0.0336 -0.1023 0.2794 0.2833 0.0107 0.9133 0.871 0.9172 -1.4323 1.1856 -1.3601 0.6066 -1.7429 -0.7235 1.2115 0.7832 0.1299 -0.2528 1.3575 -0.4494 1.1616 1.958 1.1096 1.6422 -1.4739 -1.5366 -2.1359 -2.7739 -1.0352 2.1273 0.5988 0.7243 0.964 -0.0653 -0.6775 -0.5552 -1.5897 0.5089 0.9675 0.1708 -0.797 0.6546 1.3806 0.1271 0.4594 1.6224 -1.4316 -0.3043 0.028 -0.3541 -1.1087 -1.542 -2.5921 1.8987 1.1773 -1.7369 0.856 0.1583 2.1788 2.5645 -0.4556 -2.207 -1.5193 -0.0174 -0.6791 -1.367 -2.0156 -0.3041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4CD8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.7881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18409728478000727193 10693767 8 18128544774105783214 10912923 1 18272089361904161915 11089746 13 14056997260719815431 11128504 68 18202002140011346980 11545043 162 14908178634186124395 11796584 16 15338291030342314500 12107183 9 17408532740660338867 12236239 1 18131350782906695760 12616971 3 18268996397140807715 12730499 353 18040442070279002834 13167823 11 18059851740796920079 13631057 29 18266456697549497551 13685833 64 12751243605872226292 13760787 19 18202000985150207361 13760787 5 18410296865329653120 14251718 22 17561364002138476636 14251732 14 17275106166910521061 14251757 5 17986385809703324495 14528608 73 18409164419876924604 14576447 43 18131063848630913042 15375358 24 16877661240874385579 15537594 2 18059863844114811937 16752209 62 17274525543694372671 17138139 8 18055045887315940127 17834072 33 18201999928029219497 18222031 100 16414897730852073709 200 152 18342172254992330937 204376 136 18187090567800326946 20612939 158 18335704906191669542 20621476 21 15554451846318437829 20645477 70 18114454553078548410 20715895 44 11459241525668367663 21054139 6 18342166769881964990 21065201 7 15984822571566422907 21267235 1 17274822506628874141 21521239 73 18131358497285528350 2297311 6 16415483766017373105 23402655 69 18412830192144998502 23557571 272 15575292981906887963 23559900 14 16056586669320348489 3060560 45 18259983760826962134 33382 64 15123522397549232316 335352 9 18334299769698273326 351380 3 17704063024049618023 474 4 18261680358713237000 5104073 3 16845565418655331451 543368 44 18271811249813575521 633830 44 18267319646061115082 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.21 13.62 1.98 1.41 1.5 1.51 0.02 -3.21 -6.69 -1.8 0.33 1.74 -0.11 -2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 798.094 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 57 32 26 34 30 71 68 20 55 80 72 22 50 45 64 2 51 70 67 16 63 21 49 18 62 12 28 61 65 6 15 73 60 42 46 29 48 10 54 79 14 13 37 3 9 69 5 77 11 47 23 43 36 44 56 24 74 58 7 53 39 66 59 41 33 40 31 38 4 27 52 78 19 81 25 8 76 35 17 75 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 32 0.15 33 0.15 4 -0.14 5 0.14 6 -0.14 7 0.42 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 8 9 10 11 14 rings 6 6 12 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 1