67409069 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 16 9 9 9 8 8 8 7 7 7 7 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 2 3 4 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 28 28 29 30 31 31 31 32 32 32 5 6 8 17 27 27 27 16 12 13 14 15 40 16 18 41 28 31 32 14 16 33 15 34 35 36 37 38 39 19 20 21 42 43 22 44 23 45 25 26 24 46 24 47 27 29 48 30 49 29 30 50 51 52 53 54 55 56 57 2 2 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 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 8 16 14 33 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 0.2871 6.0866 6.2695 5.1904 0.1405 -0.7588 -1.278 0.7162 1.2792 -2.6676 -4.2251 -0.3871 1.9067 0.1291 2.3618 -1.473 1.7779 -3.8684 2.6075 2.1259 -3.963 3.785 3.3036 4.1333 -4.3129 -3.7001 5.3925 -4.1374 -4.4002 -3.7874 -4.5873 -3.9465 -0.7423 1.6503 2.75 0.4063 -0.669 2.7142 3.2065 1.6065 -2.7174 -4.7253 -3.8947 2.3613 1.4909 4.4177 3.5668 -4.5188 -3.4238 -4.6754 -3.5726 -4.6149 -3.8573 -5.5864 -4.0551 -4.6437 -2.9171 0.6692 -2.6618 -1.6043 -3.4834 0.7228 0.1429 2.3148 2.237 5.067 2.5447 -3.6429 3.2388 2.8247 4.5055 4.0867 2.6579 -0.1996 1.9915 -0.627 -0.4617 0.5079 -1.3165 -1.1514 -1.5786 0.001 -0.3638 -2.316 -2.249 -1.3774 -1.7422 -4.1797 -4.5569 3.4883 3.0542 2.1316 4.3096 5.257 3.8436 4.528 5.8969 2.8394 2.4915 2.2377 -0.4347 -0.1329 -1.6404 -1.3505 0.6711 0.0179 -1.7218 -2.3781 -5.2751 -3.8928 -3.8461 -5.6022 -4.4055 -4.444 -0.8355 -0.7085 1.1825 1.0941 -2.271 0.0096 1.8598 -0.2658 -0.1663 0.0062 -0.2065 -0.1452 -0.958 0.5414 -0.2352 0.6967 -0.4703 0.5894 -1.5071 0.8548 0.3796 -1.2187 1.1431 0.1064 -0.872 1.4364 0.4146 -0.0098 -1.0667 1.2417 -1.5031 0.8834 -1.1532 -1.9996 -0.9582 1.5858 0.569 0.775 -0.7752 0.3273 -0.9645 0.1237 1.6573 -2.5471 1.673 -2.0404 2.1785 -1.7025 2.4157 -2.0586 2.0948 -1.4945 -2.2682 -1.8048 0.5731 1.715 1.2415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040494AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.5132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18264479599300885531 10290309 65 16680638360877787776 10319688 45 18265894662149362008 1100329 8 18338241466537575697 11056379 131 17906740202733314396 11069576 57 17906722949733304415 11136131 41 18048587407696117320 11578080 2 17822279211011599245 12655364 74 13810199352132404391 12788726 201 18118706343458166188 13782708 43 17559680534574258254 144659 178 18337397045754594662 14705955 166 17057805101363096089 14844126 61 18264211305472941137 14856354 85 18341335475062366582 15163728 17 9655576335466114944 17492 89 18266740367132904327 19319366 153 17404017518840954941 19611394 137 18198897021297420186 20600515 1 18201167550424635941 20775530 9 18195822983948809647 21458453 9 17916566735819231202 21796203 349 17976300994389372586 22956985 138 18265890444423100720 23559900 14 18338506534733603105 25222932 49 17335066037031558255 3044373 233 17610643173019937211 3383291 50 18341336583706916155 3504750 166 17829031127830237338 3737641 26 17979935022654121651 4280585 95 18337100185877715856 4394409 98 18045495318995107597 463206 1 18261679185944838819 5265222 85 16755262262082619878 613672 6 18343023255206696391 6673363 416 18340782481813717740 86090 222 16898226824393928299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.04 12.1 6.82 1.48 3.23 2.72 -0.17 -17.58 0.9 1.25 0.6 -0.19 -0.49 -1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.785 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 72 48 44 95 102 39 27 61 129 66 143 127 142 117 9 7 96 136 87 137 32 99 76 28 16 134 58 10 90 116 71 105 80 60 111 34 29 120 63 50 123 93 52 122 33 113 88 144 92 36 68 45 108 98 97 121 65 91 35 79 40 26 23 81 84 82 30 77 126 133 89 135 41 17 138 145 94 25 37 24 125 43 38 107 124 146 109 140 67 8 86 130 56 73 118 132 3 46 114 14 64 101 2 21 141 47 53 22 104 20 13 83 12 62 106 42 112 57 100 70 18 115 139 31 69 49 55 103 74 119 4 11 6 51 85 15 54 131 128 59 5 75 110 78 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.45 10 -0.73 11 -0.84 12 0.42 13 0.36 14 0.27 15 0.27 16 0.57 17 -0.01 18 0.44 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 1.16 28 0.1 29 -0.15 3 -0.34 30 -0.15 31 0.37 32 0.37 4 -0.34 40 0.36 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.57 8 -0.85 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 11 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 6 17 19 20 22 23 24 rings 6 21 25 26 28 29 30 rings 6 8 9 12 13 14 15 rings 32 1 1 0 0 0 0 0 1 2