69782633 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 8 8 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 18 19 20 20 21 21 22 24 24 24 25 25 25 22 24 23 25 8 14 16 9 15 36 16 17 16 18 18 43 44 9 10 26 11 27 12 28 29 13 30 31 13 32 33 34 35 15 37 38 39 40 19 20 19 21 22 41 23 42 23 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 2 1 1 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 8 3 9 10 26 1 1 9 4 11 8 27 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 4.2267 5.434 -2.1453 -4.9828 -0.0528 -0.2754 1.6194 -2.802 -4.1393 -2.989 -4.895 -3.7396 -5.0755 -2.98 -4.302 -0.7583 1.2806 1.0625 1.9037 2.09 3.2988 3.4781 4.0834 4.4626 6.1973 -2.1833 -3.9317 -2.0127 -3.5355 -5.8755 -4.3366 -3.1212 -3.9072 -5.7509 -5.5511 -5.8634 -3.162 -2.4832 -4.9522 -4.1289 1.6332 3.7976 0.9538 2.5126 5.0772 5.0016 3.5175 7.2541 6.0559 5.9159 2.2942 -0.0604 -0.8153 -0.642 0.2168 -2.082 -3.3505 0.5076 0.4712 0.9402 1.8003 2.2646 2.2171 -1.9897 -1.9137 -0.8992 0.1424 -2.1219 -1.0414 1.2456 -1.1077 1.1877 0.0099 3.1935 -0.4674 1.2615 0.3314 1.0411 0.1746 1.7431 2.5862 3.0684 2.5084 1.5188 3.2037 -0.6349 -2.0659 -2.9158 -2.7318 -2.0571 2.1762 -2.0117 -4.0905 -3.6368 4.0192 2.6905 3.6002 -0.468 0.2315 -1.4794 -0.5858 0.2609 -0.2617 -0.5148 -0.37 0.3175 0.8981 -0.198 -0.971 1.27 -0.8145 1.3774 0.644 0.0175 -0.743 -0.0957 -0.2143 0.463 0.2131 -0.4743 0.3725 -0.3183 0.1056 0.4958 -0.8737 -0.7035 -2.041 1.7593 1.8343 -1.3034 -1.3398 0.9591 2.4326 1.1526 0.6859 -1.0289 1.0965 -0.297 -0.4141 -1.8171 -0.8079 0.7111 1.0898 0.5175 0.1268 1.3048 0.8694 -0.5931 -1.7041 -1.1817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428CC6900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.4723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 18413386519079787228 12107183 9 17979353053952810291 12166972 35 18334859462763919221 12236239 1 18272649030687211150 12390115 104 18264784309945094268 12403259 415 18336266842147719560 12644460 14 17895751794999220858 12788726 201 17416968314592386281 13140716 1 18334296470118865578 13583140 156 14273737399265210575 13631057 29 18339919428898363287 14528608 73 18408881862747725518 14739800 52 18058709382564961072 14790565 3 18334017220083154204 14848178 96 18411133662604219288 15183329 4 18338803321595778246 15196674 1 18409447028920238572 1601671 61 18334012757712048446 17844677 252 18341619260324773820 18681886 176 18273207617365413962 20739085 24 18040438780777191676 21033648 144 18334847342292136364 21267235 1 18409454716774860143 21421861 104 17679294174907168210 21709351 56 18410290315604747268 22393880 68 18412542119560438222 23402539 116 18272367568347619140 23559900 14 18129942269714884566 245318 6 17461735174782114236 25147074 1 18339066100195097523 283562 15 18119526789560322947 335352 9 18408040702805232326 3472631 163 18200596891701354733 34797466 226 17775012348346194220 350125 39 18339082691911575305 3545911 37 18411136922705364791 4214541 1 18411417315181537885 469060 322 18117294755549436097 474 4 18334858298837733747 5104073 3 18261107508643784896 543358 83 18337670802421762602 54446538 1 18341893008629003556 59755656 215 18199475372523471534 6034566 193 17679605572689200852 6328613 192 18261684770183013020 633830 44 18412539933907485478 9981440 41 18262233447131655627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.84 13.19 3.16 0.99 3.51 0.23 0.1 6.05 -1.77 0.21 0.76 -0.6 0.2 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1030.652 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 4 6 3 9 13 8 7 5 2 10 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.36 14 0.37 15 0.27 16 0.72 17 0.31 18 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.84 36 0.36 4 -0.9 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.37 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 17 19 20 21 22 23 rings 6 3 4 8 9 14 15 rings 6 5 6 16 17 18 19 rings 6 8 9 10 11 12 13 rings 25 2 2 0 0 0 0 0 1 3