53239963 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 8 8 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 15 16 17 17 18 18 19 19 20 14 15 33 12 14 27 5 7 9 6 21 22 8 23 24 8 11 13 10 14 12 17 16 25 18 15 26 16 28 19 29 20 30 20 31 32 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 1 1 4 5 7 9 10 14 3 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 -0.1254 -5.7035 2.2105 -0.2245 -0.2628 -1.7118 -1.6032 -2.4599 0.8822 2.2748 -2.1129 3.0387 -3.837 0.8599 -4.3555 -3.4989 2.8844 4.4195 4.2826 5.0427 0.3877 0.0119 -2.0752 -1.7983 -1.6872 -4.4961 2.5601 -3.9126 2.3424 5.0035 4.792 6.1278 -5.8878 -2.3758 -0.4467 -2.0228 0.5861 2.0938 2.4928 0.1066 1.2039 -0.1622 0.2729 -1.1805 -0.8958 1.0373 -1.6614 -0.2539 -1.3556 1.5121 -0.8768 1.5545 0.3715 2.5587 2.4546 3.2538 2.8672 -1.9714 1.8924 -2.9723 -2.3459 2.4442 -1.7883 2.5136 0.4329 -1.3984 0.0835 0.023 0.0921 -0.0692 -0.1113 0.2097 -0.0601 0.0675 -0.0183 -0.025 -0.1649 0.0437 0.1018 0.0583 -0.0056 -0.1377 -0.0811 0.0586 -0.0671 0.002 0.6347 -1.1096 -0.4878 1.2356 -0.7658 0.2138 0.1447 -0.3169 -0.1541 0.1117 -0.1146 0.0103 -0.0564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C609B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.8481 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336817706981445288 10090160 65 18187361051586487758 10498660 4 18409446951389398132 10616163 171 18412827966988130775 10906281 52 18338817657995866057 10967382 1 18410574006631568876 1100329 8 18194120939252303177 11132069 177 18411976970763193784 11578080 2 16953087618006734430 11806522 49 18408886239182373269 12107183 9 17690844458293294009 12236239 1 17989208153203821671 12403259 226 18264202513981107108 12403260 363 18408881802971656536 12838862 33 18339059575796669149 13140716 1 18122062275762237553 13224815 77 18409729538799327688 13533116 47 17313374587732757738 13583140 156 16443345416065794840 13862211 1 18410569608685596367 14178342 30 18051118199746859808 14223421 5 18266741277085254909 14787075 74 18410009978789055899 14790565 3 18412270532063173193 15196674 1 18410573955102543309 15442244 35 18121779431192366082 15536298 74 18341896273057297654 15927050 60 17333935747098244413 16945 1 18050003290165474444 17349148 13 18040152924590713536 17492 89 18265894657454039875 19591789 44 18267584795824818435 200 152 18343016692559594181 20510252 161 18271527507051629409 21267235 1 18410864247715911823 21421861 104 17970907756584473099 21652331 79 18410573993905071964 221490 88 18338243652543898002 23402539 116 18342169007490880494 23557571 272 18202291268635720396 23559900 14 18125434220580412622 26918003 58 17967533493069740675 2871803 45 18408601444127176157 335352 9 18410855442990491084 34797466 226 16486699180839371776 34934 24 18410851045582315567 350125 39 18410292489322688548 3545911 37 18410013243106710108 4214541 1 18339079293838531276 4409770 3 16167489678645219318 474 4 17749395914063879444 474229 33 18410855477387412102 5104073 3 18338798909777902208 5283173 99 17969772004635057229 537710 114 18410296942623551861 5486654 2 18410859901187656094 58051976 378 18341330011515227764 59755656 215 18410860932497174806 6333272 397 18408603665136964608 69090 78 18411698803053771178 7097593 13 17393593688732126802 7364860 26 18269838606174055622 77779 3 18411983542068398804 9709674 26 18339367370217042142 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.87 9.8 2.34 0.61 0.61 0.18 0 -0.03 -0.04 -0.04 -0.06 -0.01 0.03 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.03 11 -0.15 12 0.12 13 -0.15 14 0.62 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.17 5 0.14 6 0.14 7 0.03 8 -0.14 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 donor 5 3 9 10 12 14 rings 5 4 5 6 7 8 rings 6 10 12 17 18 19 20 rings 6 7 8 11 13 15 16 rings 20 0 0 0 1 0 1 0 1 82