53299872 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 7 7 7 7 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 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 6 8 30 8 11 11 13 37 10 11 6 7 24 25 26 27 12 28 29 9 10 14 15 31 32 33 16 34 35 17 36 18 38 19 20 18 39 40 21 41 22 42 23 43 23 44 45 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 37 38 39 40 41 42 43 44 45 -2.5075 -0.3555 1.7837 -0.0525 -3.2741 -2.0792 -4.2369 -1.6803 -2.2622 -1.3807 0.3878 -5.3805 2.3992 -3.6493 -1.9263 3.8941 -4.1671 -3.3044 4.5134 4.6617 5.9003 6.0485 6.6679 -3.8166 -2.9029 -1.5287 -1.4011 -3.6968 -4.6553 -3.2865 -5.0051 -6.056 -5.9603 2.1434 2.0322 -4.3521 2.3412 -1.2726 -5.2379 -3.7005 3.9261 4.1909 6.3825 6.6462 7.7477 1.1615 0.2822 -0.5999 -2.053 3.4602 2.5106 3.1784 0.0508 -1.1962 -2.2491 -0.7982 4.1807 0.6725 -1.4129 -3.5122 0.561 -2.6852 -3.7359 0.7427 0.2759 0.6393 0.1725 0.3542 3.3871 4.4894 2.6249 2.7953 3.2249 2.1694 0.9871 5.2013 3.9624 4.1391 1.067 1.4062 -0.6135 -1.4171 -4.3513 -2.8566 -4.7321 0.9634 0.1304 0.7803 -0.05 0.2735 -0.6699 -0.3041 0.0643 0.208 -0.4781 -0.4935 0.6781 -0.3686 -0.1584 0.1359 -0.0159 0.7053 -0.148 -0.2311 0.3525 -0.0321 -0.0102 0.2819 1.2045 -1.1612 1.3119 -1.054 0.1826 -1.4291 -0.4006 0.4488 -1.3062 1.631 0.5907 -1.2956 0.8311 1.5384 -0.2223 -1.14 0.5812 -0.4478 0.2864 0.583 -0.0633 0.4563 2.092 -2.1299 2.2748 -1.9331 0.2662 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4AA000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.7337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268408245147378088 10411042 1 18049724324178431399 10493431 412 18338519612904121309 10595046 47 18188211030964141164 10912923 1 17748821947893727592 10937287 8 18049437042036470221 11056379 131 18409169947626727342 11059845 2 17830702424164067592 11136131 41 18044377128913458779 12107183 9 18045771292187134386 12236239 1 17313375786413754334 12390115 104 18341901732013783761 12403259 415 17988922306230167160 12788726 201 18117569628607537166 13073987 5 18336255826337126122 13140716 1 18047757284790549651 13540713 5 18192975051122196083 14565420 104 17980488858772155993 14790565 3 17834964070359933621 14866123 147 18410578396721278233 15230672 131 18191874423267393878 15778101 99 18411702050265558692 15927050 60 18268147561543565295 16087824 20 18410290316997541543 16126227 98 18340775844923810537 16990350 14 17402898821642772848 17844677 252 18337674226217462392 21033650 10 18189357744140068966 21065201 7 18411979179109652370 21236236 1 18412261740022102901 21267235 1 18044378459688941507 21304303 172 18340491183750668423 21426921 1 18409166644706868078 2297311 6 18264776621932639326 23402539 116 18265325286513760367 23522609 53 17822592559594455076 23557571 272 18271536355063911540 23559900 14 18119802771130631388 23845131 108 18192994821241508865 23929065 36 18269817852670308113 283562 15 18408879664194520283 4058900 60 17909557159998112633 5104073 3 18262507123011992826 56616090 163 18268717116924124580 5969126 39 18200864197501490695 59755656 520 18337108943258120452 77188 2 17834115625867680023 7808743 9 18337389344493195385 9658208 31 18267882583060984972 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 453.41 14.37 4.91 0.97 23.32 1.26 0.07 7.69 1.49 -13.74 0.83 1.02 0.31 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 966.523 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 245.9 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 96 77 41 40 19 84 75 93 14 92 87 56 79 71 21 69 58 44 10 27 66 43 101 100 64 59 31 12 82 6 61 16 89 32 29 22 94 78 62 35 13 54 24 81 67 98 18 76 91 26 30 70 55 17 5 34 80 28 45 63 90 60 37 83 88 99 85 25 46 95 50 72 68 36 42 51 57 8 3 39 47 9 7 4 74 2 23 52 53 15 97 38 86 11 20 33 48 73 65 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.87 10 0.31 11 0.72 13 0.51 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.87 30 0.4 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.37 8 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 12 hydrophobe 1 3 donor 4 2 3 4 11 cation 6 16 19 20 21 22 23 rings 6 2 4 8 9 10 11 rings 6 9 10 14 15 17 18 rings 23 0 0 0 0 0 0 0 1 9