69797509 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 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 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 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 11 11 17 39 20 22 51 26 29 6 7 31 32 8 33 34 9 35 36 9 10 11 12 13 14 37 15 38 16 40 16 41 21 18 19 23 42 24 43 23 24 44 45 46 25 47 48 49 50 26 52 53 27 28 54 30 55 30 56 57 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 46 47 48 49 50 51 52 53 54 55 56 57 -2.5094 -1.9556 3.6606 6.3849 -6.499 -6.2807 -5.111 -4.8617 -4.2229 -4.3528 -2.8187 -4.38 -3.8428 -3.8972 -3.3599 -3.387 -0.5393 0.1524 0.1639 2.2503 -2.8702 4.4324 1.5472 1.5586 5.9271 6.4254 6.8906 7.3437 6.8334 7.318 -7.1802 -6.9441 -6.3867 -6.9972 -4.8792 -5.0308 -4.7698 -3.8178 -2.373 -3.9242 -2.9672 -0.3242 -0.3631 -3.6776 -2.4536 -2.0676 4.2271 4.1786 2.0463 2.0948 4.1263 6.1446 6.4936 6.9049 7.7156 6.792 7.6659 -2.3057 -1.2069 -1.2147 0.2593 -2.0914 -0.6307 -2.7251 -0.3805 -1.5436 0.9913 -1.7319 1.8351 1.4521 3.1395 2.7567 3.6003 -1.2092 -1.79 -0.6306 -1.2134 4.9949 -1.792 -1.7921 -0.6326 -1.7067 -0.2877 0.3724 1.6781 1.53 2.2752 -2.6063 -2.1431 -0.4944 0.0187 -3.2033 -3.4689 1.4922 0.8106 -0.7686 3.7876 3.1049 -2.2554 -0.1743 5.6726 5.3381 5.0616 -1.2787 -2.8518 -2.2526 -0.1781 -0.8009 -2.238 -2.2262 -0.1015 2.2296 1.9498 3.2919 -1.5282 0.4798 0.4543 1.0667 0.1075 0.4997 0.0885 0.0692 -0.1315 -0.0391 -0.4786 1.0713 -1.2528 0.9681 -1.3562 -0.2456 0.4729 -0.5899 1.5297 0.4602 -0.3555 -0.6026 -0.5964 1.5234 -0.2973 -0.1688 -1.2947 -1.1426 1.1758 0.1129 0.7925 -0.8949 1.5817 -0.0133 1.0463 -0.71 2.0266 -2.1304 1.2986 1.8402 -2.3079 -1.4414 2.3638 -0.65 0.5976 -1.098 -1.5502 -0.726 -1.4437 2.3525 1.2545 0.6387 -1.0802 -2.2703 -2.0008 2.1754 0.2549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429068500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410291372335617116 10087517 78 18334574641965045085 10369192 42 17275110531125035583 10454371 7 18411423899097598037 10595046 47 18335139778352699850 10670039 82 18411697694704438449 10816530 145 17530683251394509983 11101153 10 18336267933006336797 11135926 11 16128375931066232230 11477941 20 18341603858946843997 11991303 11 17275100686902121774 12202916 173 11819267876451237603 12717326 25 10663553667775013205 12857493 111 17759526955514791410 13690498 29 17774150348341952167 13726171 33 18269840822250794921 14118638 360 18408038507359863210 14415360 78 17903908968972319485 14856354 85 18337676442015094119 15183329 4 18343305881561267392 15276724 80 18413390925372997206 15419008 145 18261660503696788344 15876981 60 18261116296648136519 17686467 74 18264770033869564747 17913733 40 15068620461922601936 18603816 31 11458708373901861321 19611394 137 17754183295297917147 20058555 10 18410573959962441940 20691028 202 18053381002771937544 21424621 283 18187367623424794034 22122407 14 17823429352383493076 22956985 138 17250068286620567731 2838139 119 18338224995617173956 3418910 222 18116166630227457412 4098825 35 18340209596825584118 4197921 191 18114466755592294044 44249763 50 17916852630385775906 4616759 239 17458907153322605987 50677037 204 18261392209194351300 5265222 85 18131070480140403582 5283173 99 18341048523975381634 550186 72 18409449163335186941 6057620 51 18261671588184965971 7237137 82 18272933816856944770 7808743 9 18192992617501123745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.57 21.74 4.48 1.28 36.44 5.64 0.04 5.02 -1.05 -6.24 -0.71 0.54 0.25 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1290.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 139 117 64 85 59 141 72 10 82 65 53 4 73 125 123 60 62 134 61 68 81 52 114 126 121 128 88 34 147 136 135 122 93 118 3 19 105 155 102 104 67 146 74 133 148 83 152 31 51 41 92 150 142 95 98 50 120 75 70 26 28 8 111 100 96 129 138 144 116 132 106 22 149 7 91 78 137 110 76 38 156 108 151 86 25 21 89 157 6 37 43 36 77 63 99 11 48 127 32 39 115 94 130 30 29 46 54 20 5 49 40 24 143 69 112 45 154 124 35 42 44 87 12 145 23 80 57 47 18 56 107 153 90 131 27 9 103 58 17 13 55 119 71 14 15 2 66 101 16 140 113 109 33 97 84 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.03 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 0.12 18 -0.15 19 -0.15 2 -0.55 20 0.1 21 0.14 22 0.37 23 -0.15 24 -0.15 25 0.14 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.87 30 -0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 49 0.15 50 0.15 51 0.4 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 7 0.14 8 -0.17 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 5 5 6 7 8 9 rings 6 10 12 13 14 15 16 rings 6 17 18 19 20 23 24 rings 6 4 26 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 4