46760438 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 8 8 8 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 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 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 14 15 15 15 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 17 18 12 16 12 19 20 11 16 39 7 8 31 32 9 10 12 33 34 13 35 14 36 13 14 37 38 16 17 21 23 22 40 41 42 43 44 45 46 47 24 48 26 27 25 49 25 50 51 28 52 29 53 30 54 30 55 56 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 46 47 48 49 50 51 52 53 54 55 56 -3.4235 6.7368 -2.2404 6.9478 -1.6771 3.9803 2.4823 4.6983 1.7764 1.8018 -0.2904 6.2147 0.39 0.4155 -3.9812 -2.5463 -4.3596 -3.4457 8.4045 6.3755 -4.9545 -2.0574 -5.7115 -6.3065 -6.6851 -1.199 -1.6255 0.0915 -0.3351 0.5234 4.2755 4.2927 4.4021 4.4067 2.297 2.3411 -0.084 -0.1017 -2.0876 -3.8168 -4.1263 8.7723 8.7765 8.7784 6.7316 5.2861 6.7224 -4.6814 -6.0223 -7.0646 -7.7377 -1.5227 -2.2841 0.7607 0.0017 1.5286 -0.8264 1.5595 2.4322 -0.27 1.0952 1.6272 1.4864 0.5573 2.154 0.6884 1.2257 0.6732 2.0237 0.5581 1.3287 1.6842 0.0902 -2.0856 -0.2248 -1.3358 2.2521 -2.6547 -0.2248 1.9371 0.6987 -2.3646 -3.4742 -2.894 -4.0035 -3.7135 2.6292 1.5692 0.6498 -0.4366 2.7766 0.1612 2.5708 -0.069 0.5083 -1.9842 -2.7638 -0.0825 0.5897 -1.174 -2.297 -1.3444 -1.206 3.2248 -1.1818 2.6566 0.4544 -1.7239 -3.7054 -2.6662 -4.6406 -4.1245 0.5904 0.7399 -1.3821 -0.6698 0.4684 0.7989 0.7114 -0.027 -0.2895 1.6312 0.5493 0.0586 -0.3705 1.55 -0.3036 -0.4597 0.2146 -0.0786 -0.6412 -1.4892 -0.6848 -0.0976 0.3517 -0.5478 -0.0294 -1.1581 0.9452 -1.1757 0.9276 -0.1328 0.461 1.8499 -1.0787 0.3329 -1.0124 2.4136 -1.173 2.2719 1.1904 -1.1076 0.4503 -1.6616 -0.0148 -0.2462 -1.1064 -1.4885 -2.5188 -1.0856 0.7618 -0.8429 0.0794 -1.974 1.7781 -2.0002 1.7401 -0.1459 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C981F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.2865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17967533480280298123 11014199 57 17471569305454121218 11273773 46 18201164248438778598 11456790 92 10375584976123837597 11524674 6 18060696208317892919 11578080 2 17606383373363776639 12643181 29 18412542120436176842 13402501 40 18343588438595650918 14117953 113 18334008394184019077 14251757 5 18336827601794349402 14856354 85 16298391283527650193 14930077 153 17823148972375426460 15183329 4 18409167684621898872 15230672 131 18335697214090339730 15264996 44 18056747737477765054 15274700 242 17678430096649392554 15361156 5 18201438151119250916 15439362 3 18193272984735163065 15849732 13 18186803586723256092 15927050 60 18412537713494542671 16719943 64 18409163346204003714 17627616 140 18263081016389856586 18603816 31 17703779341074498366 18681886 176 18334006233230276625 19958102 18 18409724084713049606 21133410 230 17971223480032283827 21267235 1 18040720299025685817 21279426 13 18272657848545538670 23559900 14 18130218380377877824 249057 3 18408885161610266852 3298306 158 18412819167101021781 3383291 50 18266173018801111203 340366 18 18188495777983790820 4017518 198 18342454841865074527 4073 2 18340482396189753776 4408954 64 16447596265933070083 5085150 59 18271517629455406786 508706 21 18339639056979194055 513202 73 18044950209713634083 5265222 85 18337112375079511924 59755656 215 18412262805020946540 6371380 46 18342170081491310232 6437827 68 18413111680170316822 6669772 16 18412261696993704990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.82 17.61 4.34 1.22 25.14 5.1 -0.06 -7.6 4.08 -2.43 0.1 0.64 0.16 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.831 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.4 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 1 61 54 11 59 7 41 87 47 63 26 49 25 62 3 70 33 82 74 69 77 37 18 52 67 9 65 55 57 76 66 32 15 30 22 81 39 60 36 46 16 42 23 43 71 83 53 85 90 58 29 34 44 45 5 78 75 31 10 40 84 17 8 35 64 48 14 86 88 6 2 72 79 20 56 27 80 38 21 24 73 19 50 28 12 89 4 13 51 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 -0.15 11 0.12 12 0.57 13 -0.15 14 -0.15 15 0.09 16 0.54 17 0.08 18 0.42 19 0.3 2 -0.57 20 0.3 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.66 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.14 7 -0.14 8 0.06 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 15 17 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 7 9 10 11 13 14 rings 30 0 0 0 0 0 0 0 1 2