8110996 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 17 8 8 7 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 22 23 23 23 17 12 19 7 8 12 9 10 14 11 19 34 9 24 25 10 26 27 28 29 30 31 12 13 32 15 16 33 17 18 35 36 37 38 39 40 20 21 41 23 22 42 22 43 44 45 46 47 1 2 2 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 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 11 6 13 12 32 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 -3.9178 2.4102 4.5357 0.7068 -2.0612 4.1717 0.1745 -0.234 -1.1178 -1.5299 2.8865 1.9869 2.83 -3.4284 3.249 3.7349 -4.4008 -3.8948 4.893 -5.7569 -5.2509 -6.1818 6.1951 0.857 -0.02 -0.4337 0.2032 -0.8954 -1.5587 -2.2536 -1.3458 2.6779 1.7999 4.5432 3.2083 2.5733 4.2729 4.7896 3.6381 3.4573 -3.1886 -6.4952 -5.5822 -7.2376 6.7137 5.9978 6.8372 -2.5779 -0.4071 -1.4366 -0.5951 -0.1762 -0.1492 -0.4341 -1.2037 0.3821 -0.3983 0.3828 -0.2417 1.9127 0.0961 2.4327 2.5359 -0.9205 1.432 -1.019 -0.6175 1.7349 0.7103 -1.4424 0.0527 -1.4416 -2.2214 -1.2848 1.4239 0.3751 -0.94 0.5732 0.0243 2.2393 0.0625 3.5286 2.0963 2.1538 2.293 3.6268 2.1782 2.2488 -1.4041 2.7686 0.9463 -0.5774 -2.1716 -1.8967 0.3067 -1.9755 1.7563 -0.4095 -0.0554 -0.1503 0.9448 -1.3464 0.9231 -1.4099 0.2076 -0.8286 0.1615 0.0697 -1.2181 1.2303 0.243 0.0266 0.6578 0.3658 0.1493 0.3188 0.0325 1.6371 1.3324 -0.9898 -2.3464 0.6605 1.9273 -2.0307 -1.8855 1.2135 0.3517 -1.0722 -1.2277 -2.0093 -1.4846 1.0627 1.2293 2.2274 -0.1099 0.4984 0.1115 0.414 -0.3909 -0.7578 0.792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007BC39400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1002 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18410006645868236211 10366900 7 15647051560105637393 11045977 3 18334015016669621939 11089746 13 18410285887968335477 11405975 8 18408322202734030091 12166972 35 17822298984919482725 12236239 1 18412825785329224266 12403259 118 18201996634068826389 12403259 415 17312813883730499837 12553582 1 14345791677614642662 12596602 18 18411415125049008194 12616971 3 18130783477798440357 13167823 11 18261391186701704835 13533116 47 17967812730315898754 13583140 156 18263065674354614695 13785724 45 18052540968015618062 14251718 22 9727628410587118579 14251764 18 18040715862197205706 14341114 176 18334859419766409472 14573314 32 9079122146241881075 14849402 71 18261114127669019956 15788980 27 18272368676633778095 15849732 13 18201719531870028710 17349148 13 17703791422796363186 17844677 252 18409737274452347793 17980427 23 16557881542964424688 18222031 100 15285355145748747815 19489759 90 18411700963812600835 20715895 44 18058449811937705753 21315763 129 18343019982721126105 21315764 268 18409442614021334669 2215653 11 11169907321356368225 23402539 116 18408601453239441231 23522609 53 17387720239809151036 23557571 272 17703512069354493448 23559900 14 18058741203698426015 23569943 247 16734376106441419883 23622692 88 18272647935803009774 2838139 119 18271799083020616917 3004659 81 18412265034425529920 3411729 13 18269550702248754336 351380 180 18408886230566162401 4073 2 17968663851310898978 5104073 3 18340773731909768251 59755656 215 18340491041231128190 67856867 119 18409448115325385816 7495541 125 17988361580542148283 8509985 295 18201715146349827272 9971528 1 17168145667160143940 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.52 14.73 2.31 1.3 3.76 0.72 0.25 -0.66 -3.21 -0.99 -0.24 -1.2 -0.08 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.988 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 63 80 44 45 74 75 58 65 64 70 72 24 16 10 77 30 36 26 50 84 56 54 69 51 9 82 57 32 68 13 31 41 28 73 85 40 53 38 25 62 21 76 81 49 4 20 7 37 39 66 47 34 52 60 17 11 8 29 83 35 67 46 33 79 59 42 6 12 22 23 15 43 5 19 61 55 78 71 14 86 48 3 2 18 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.37 11 0.36 12 0.57 14 0.1 17 0.18 18 -0.15 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.06 3 -0.57 34 0.37 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.84 6 -0.73 7 0.3 8 0.3 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 3 13 15 16 hydrophobe 6 14 17 18 20 21 22 rings 6 4 5 7 8 9 10 rings 23 1 1 0 0 0 0 0 1 2