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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1.863 0.6982 3.2053 -1.0521 -3.0427 5.8574 -6.4337 1.716 -1.3778 1.2703 -3.4965 -5.8091 0.7647 0.5378 1.7596 -0.4449 1.3584 0.5441 -0.8846 2.6237 2.5398 -1.0635 1.7295 -2.6797 3.8379 3.6068 1.8286 4.9121 4.7968 -4.5417 -5.6693 -4.6812 5.6765 -6.1907 -3.7591 -0.3986 0.6677 2.7648 1.3839 -0.9378 -0.141 -1.4514 0.9286 -2.0294 -0.2729 0.764 2.5351 3.9561 3.4529 2.786 1.0317 1.7444 5.8437 -3.4687 -1.1722 6.6175 5.4886 4.9037 -5.8622 -7.2852 -5.8371 -3.923 -3.9056 -2.7144 4.3591 4.9704 4.7411 -3.9722 1.2742 -2.9637 -0.7512 2.665 -0.3397 -2.678 -0.8063 0.3974 0.8217 1.856 1.8436 0.5771 -0.5261 -1.6338 -1.7207 -0.8848 -2.2519 -2.6257 4.5686 0.1325 -0.2207 -2.9763 6.0253 -0.9344 -2.2921 -0.5565 -1.3104 0.4931 -4.3531 -2.542 1.6144 2.421 1.4993 1.4895 2.4123 1.519 0.0986 -2.1272 -3.6218 -2.4421 -2.4816 4.1641 3.9937 0.8397 -4.0296 6.4554 6.616 6.1326 -0.4128 -1.7579 -4.53 -4.7274 -4.9182 -4.5219 -2.6369 -2.5524 -3.4182 2.4159 2.0376 1.2936 -0.3489 -0.9575 -0.74 -1.8229 -1.3171 1.5482 1.6956 -0.4419 -1.3307 -0.1124 -0.3916 2.1664 -1.1067 0.0251 -1.7009 -2.0223 -0.6085 -0.6124 -1.0413 -0.0813 0.2183 -2.2588 1.4094 -1.0234 0.1912 0.7639 1.8034 0.7366 1.0171 0.5324 0.7229 1.4567 1.8133 0.1139 1.7042 -0.0385 1.0514 -1.9414 -2.56 -2.284 -2.9614 -0.1956 0.0071 -2.7416 -3.0035 1.7266 1.876 -0.0084 0.9636 1.4923 1.3403 2.8892 0.9424 -0.7475 -2.6102 2.2299 0.8939 2.571 -0.9258 0.1199 0.6657 0.9773 2.7041 1.6409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966D5300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.5054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.325 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17325466831989576840 10369192 42 11599420556225867763 10439779 11 18127706932917586009 105312 117 12319150937465908754 11285246 1 11028096743326884777 11445158 3 18411976992433183919 11456790 92 18191599554135007825 12422481 6 17983858878431606306 12633257 1 18334871497868930979 12788726 201 18266740187186863806 13140716 1 18120653792951448686 13257819 101 14261058827674825355 13540713 5 18055624268701474551 13782708 43 17240201010709652835 14739800 52 17771065187786946585 14849402 71 18266750258052372384 14955137 171 18340497685540020070 15347590 135 18115293507190848826 15475509 84 18337399223134520169 15815584 197 17983298127775657079 15927050 60 17977953715448946422 19319366 153 17908427201246519197 20739085 24 18199200489752211598 21033648 29 17773293691613518643 21796203 349 18337408062182029234 23559900 14 17530683230236009503 2747138 104 18192140509455222714 3380486 145 18121184707133965742 3418910 222 18116991093431095794 3552219 110 18042703706411600438 392239 28 18116155454527543394 4149490 64 18188776188869317939 4408954 87 17051337675627894233 563151 40 17759540145654243612 58083652 198 18336811027484243022 6086070 43 18341897368701694381 67856867 119 18340775944181889617 6898599 12 10733863021430504418 79837 15 17184178991088964104 9896288 288 17689984645203040466 9981440 41 17182472523008756994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.01 12.44 7.28 2.03 12.59 11.08 -0.01 -12.19 -9.97 -10.54 -1.9 0.8 -0.02 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1420.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 80 110 31 55 28 91 74 118 12 96 42 72 111 93 60 108 115 16 104 116 23 78 45 79 119 94 103 57 40 64 43 19 122 17 102 89 20 121 66 106 112 81 9 52 109 53 36 68 59 87 44 75 83 86 98 97 92 120 76 65 24 41 37 85 117 47 51 48 13 5 107 61 46 39 114 29 34 49 4 123 90 18 70 84 82 15 100 69 113 10 62 101 32 56 21 6 73 8 11 105 58 67 95 22 77 2 63 33 50 3 99 88 25 38 71 30 26 14 27 54 35 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 1.33 10 0.03 11 -0.49 12 -0.41 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.65 21 -0.15 22 0.28 23 0.11 24 0.69 25 -0.15 26 -0.15 28 -0.15 29 0.08 3 -0.65 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.68 43 0.27 48 0.15 49 0.15 5 -0.57 53 0.15 54 0.37 55 0.4 6 -0.36 7 -0.02 8 -0.75 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 10 cation 1 10 donor 1 11 donor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 8 13 14 15 rings 5 10 17 18 20 21 rings 5 7 12 30 31 32 rings 6 20 21 25 26 28 29 rings 6 9 13 16 17 18 19 rings 35 1 1 0 0 0 0 0 1 2