60194068 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 18 18 20 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 31 32 32 33 33 34 34 35 36 36 36 31 22 63 19 30 36 9 13 20 15 16 19 14 21 49 9 10 11 12 37 38 15 39 42 16 40 41 14 17 14 22 43 46 47 44 45 21 26 19 23 24 48 28 50 51 27 52 53 25 56 57 25 54 55 58 59 29 60 30 61 31 32 30 62 33 34 64 35 65 35 66 67 68 69 70 1 1 1 2 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 13 5 22 14 43 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1.8228 -2.4533 2.4535 -7.0696 0.2644 1.4461 -3.4664 -0.4005 0.4087 0.1849 -0.29 -1.8289 -1.1359 -2.1146 1.5094 0.1904 -3.0654 3.7958 2.5158 1.2116 -4.069 -1.3468 4.6075 5.0536 5.8756 -3.4462 -5.4201 2.6016 -4.7931 -5.7648 2.8327 3.6591 4.1214 4.948 5.1792 -8.0176 0.0777 1.4635 0.318 -1.2381 0.4301 -0.5316 -1.3302 -0.5373 0.3112 2.282 1.8157 3.597 -3.9516 1.2063 0.9398 -1.5407 -0.4967 5.1232 5.2551 4.467 4.534 6.1862 6.74 -2.7123 -6.1273 -5.0743 -2.5869 3.494 4.3009 5.7713 6.1824 -9.0022 -7.8324 -8.0658 3.1648 4.4053 -4.6189 -1.6387 2.0352 -2.6923 1.5736 -0.4295 0.7363 -0.7393 -1.677 0.0621 2.5443 1.4158 -1.497 -2.9363 -0.6231 -3.2448 -3.5941 2.9995 0.3506 3.6101 -2.0224 -4.0932 -2.8038 -1.9715 0.0433 2.8104 -2.2943 -1.2997 2.9051 2.5401 2.7295 2.3645 2.4592 -0.5737 0.8474 0.441 0.1781 -1.8893 -1.4783 -1.3481 2.9721 -3.2778 -3.7486 -0.8393 -1.7922 -3.2146 2.4602 2.9495 4.0361 3.1607 4.2879 -4.4956 -4.8964 -1.0908 -1.8174 -2.6385 -2.6794 -2.769 0.8631 -3.3368 5.0625 2.4619 2.8027 2.1528 2.3215 -1.0229 0.1071 -0.0487 -1.7062 -0.172 0.804 -0.5092 0.4849 -0.0092 0.2344 0.4922 1.1825 -0.9149 1.421 0.3335 0.5413 0.3564 -0.8517 0.699 0.1048 -0.6724 0.1097 1.0549 0.0539 -0.5446 -0.195 -0.3918 -0.5977 -0.0649 -0.1483 0.508 -0.2698 -0.3097 -0.8642 1.3764 -1.3682 0.8725 -0.4998 -0.5399 2.2264 1.2251 -1.5015 1.9285 2.2267 -1.4843 1.5357 -0.0434 1.4232 -0.4478 -1.8605 -1.7545 0.2414 2.1526 0.8242 -1.5258 -0.6539 0.6256 -1.1054 -0.7488 0.8793 -1.6357 0.059 -0.0398 -0.171 -0.3982 -0.8761 2.4476 -2.4367 1.5484 -0.8923 -0.7067 -1.3778 0.4202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.1565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18340767053689848697 10290309 65 17687206578682543252 10675989 125 18265053711858549436 10838868 158 17463987017350495067 1100329 8 17980206275008002456 11135926 11 18339349890580706527 11227688 84 18054502784680602815 11578080 2 17750776802042380965 11763715 3 17762366629283058894 11963148 33 18196646522079032551 12058002 1 17459209489209212429 12156800 1 16009857326524335236 12645989 146 17981335482863057190 1361 2 18409449228238977706 14068700 675 18269277868323957474 14725015 67 18337098013436569738 15320294 125 17970885965123348848 15351339 4 18409739444043594442 15815584 197 18194986237871680671 15890870 6 18337393846805442078 15927050 60 18126562568629638006 16067689 302 18340775957057131735 18681886 176 18341891828025700450 20028762 73 17767682029231563735 20721686 56 18409732875983882666 20771845 171 18114748255742456317 20775438 99 17612827623387825781 21033648 29 13119658152434129789 21344244 246 18410576222919433942 21583282 1 18270113647046729407 22311459 1 18266738168521183465 22956985 138 18264197033370820178 23559900 14 18341602664882677339 25147074 1 18059586767458938561 3298306 158 18197220462932079770 4066623 53 18336823109506854837 4144715 1 18334860537370497339 4280585 95 18193551168991380514 4573279 73 18126557062133574159 59755656 215 18340486789482198981 6138700 20 18339926038172432848 6669772 16 18269271429846032486 6700243 42 17269214773662721350 70251023 43 18337391544165011907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 701.04 14.06 6.45 1.12 16.57 0.76 0.01 6.59 -3.39 -9.19 -0.27 -0.82 -0.45 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1530.274 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 70 11 31 63 68 41 71 27 46 37 73 66 65 69 61 28 74 62 76 67 8 25 14 12 59 42 60 35 56 43 64 24 23 7 57 75 33 10 3 21 2 26 20 19 51 32 39 29 53 50 55 54 36 47 52 58 6 22 49 78 9 40 17 38 13 34 16 30 18 4 15 48 77 45 72 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 12 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.05 19 0.58 2 -0.68 20 0.41 21 -0.15 22 0.28 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 49 0.27 5 -0.81 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.03 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 18 23 24 25 rings 5 7 12 14 17 21 rings 6 17 21 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings 36 1 1 0 0 0 0 0 1 1