70182802 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 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 10 20 11 21 7 12 12 14 25 12 13 7 8 13 9 10 22 11 23 11 24 15 16 17 26 18 27 19 28 19 29 30 31 32 33 34 35 36 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 -4.9529 -3.4507 0.5724 2.5501 0.5072 -1.5432 -0.7713 -2.9474 -1.4431 -3.5928 -2.8393 1.1386 -0.8366 3.5303 4.7594 3.2729 5.7312 4.2445 5.4738 -5.6465 -3.7566 -3.4755 -0.8692 -1.3463 2.9108 4.9723 2.35 6.6884 4.0485 6.2312 -5.4542 -5.4335 -6.7176 -4.2459 -4.4394 -2.8407 -0.0755 -2.4115 0.1316 1.3917 2.5378 1.2604 0.088 1.2029 -1.1301 -0.028 -1.1955 1.3538 2.458 0.3829 0.5813 -0.8156 -0.4188 -1.8158 -1.6173 1.1704 -3.0506 2.1505 -2.0549 3.4163 2.3227 1.5104 -0.9963 -0.2642 -2.7452 -2.3951 1.7005 1.7876 0.9436 -4.0038 -2.4346 -3.2488 -0.1219 -0.2171 -0.0482 0.0363 0.0664 -0.0187 -0.0659 -0.0377 -0.1319 -0.1038 -0.1511 0.017 0.0469 -0.0003 0.6286 -0.6658 0.5922 -0.7023 -0.0733 -0.0701 1.0206 0.0016 -0.1706 0.0869 0.2225 1.1511 -1.2065 1.0815 -1.229 -0.1038 0.8689 -0.9495 -0.0932 0.8023 1.6144 1.5863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042EE79200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.8973 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18129645471386365850 10835480 77 18340195375698496804 11405975 8 18340772632224313561 11796584 16 18260824899727233282 12236239 1 17676488328480476636 12555020 224 18410002244212469119 13140716 1 18340210807842604017 13402501 40 18342457010976305382 13862211 1 18412542107208286237 13911852 28 17687471574192285435 13911882 115 18060424591198825494 14386348 63 18342738503285476158 14790565 3 17619633480031087113 14866123 147 17910964534538157241 15042514 8 18336270119740399577 15099037 51 18410009923429481709 15196674 1 18410855503336343110 15352361 1 18411699902591720798 17492 89 18121500412852767019 1813 80 17748828510071194956 19141452 34 18272087205946695231 200 152 17775279452330722509 20374829 77 18408601461518106818 20403669 9 18342460296815957150 21267235 1 18410581664552989385 21279426 13 18196370308505240285 22122407 14 15913610596380648746 221490 88 18264492964864213128 2215653 11 18271802397896002013 23402539 116 18201430368485321805 23557571 272 18200879461662402772 23559900 14 18340481253148301544 26918003 58 18272367568542674336 3004659 81 18260269633997604292 335352 9 18410855452292874493 3421961 26 18268992175256754720 4073 2 18261677060336629154 4214541 1 18340486669122900744 4325135 7 18261114072155783004 5104073 3 18341333400049492936 559249 180 18189893123849214400 59755656 215 18337108951900841574 67856867 119 18189056550847826348 9709674 26 18264210381939096346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 12.81 2.73 0.74 6.55 0.8 -0.04 4.77 -0.76 -1.99 -0.33 0.19 0.22 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.187 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 14 27 16 3 10 21 7 17 4 9 24 26 19 11 2 12 25 15 23 13 8 18 20 6 5 28 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.08 11 0.08 12 0.72 13 0.16 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 4 -0.6 5 -0.62 7 0.31 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 4 3 4 5 12 cation 6 14 15 16 17 18 19 rings 6 3 5 6 7 12 13 rings 6 6 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 4