82145 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 35 8 8 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 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 17 19 50 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 15 19 46 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8.4488 6.6961 7.7929 -2.0442 -0.7393 -3.2982 0.5162 -4.5968 1.8217 -5.8509 3.0754 -7.1131 4.3782 -8.3659 5.6349 -9.6231 6.9253 -10.8742 7.2164 -2.0963 -2.0284 -0.7316 -0.7108 -3.2225 -3.341 0.4876 0.5083 -4.6807 -4.54 1.8724 1.8082 -5.7702 -5.9208 3.0909 3.0239 -7.2019 -7.031 4.3591 4.4147 -8.2684 -8.4592 5.6186 5.5896 -9.717 -9.5446 6.911 -10.8266 -10.9996 -11.7609 6.8505 -1.4632 2.0234 1.2633 -0.5758 -0.0601 0.0611 -0.6394 -0.3996 -0.1252 0.2574 -0.7623 -0.2322 -0.2449 0.4463 -0.8929 -0.0175 -0.3095 0.6289 1.0421 -1.6647 -0.3773 -0.299 1.0336 1.1523 -0.1725 -1.7331 -0.4001 -1.4892 -0.1805 0.9635 -0.321 1.3468 0.0324 -0.5706 -1.8504 -1.3195 -0.0238 -0.4221 0.8405 1.5349 0.2207 -0.7801 -1.9709 -1.1073 0.2304 -0.2484 1.7192 0.3719 0.284 2.9146 -0.0028 -0.5848 1.2541 0.1646 -0.4544 -0.4403 0.2034 0.2307 -0.4153 -0.3499 0.1901 0.3639 -0.4316 -0.1931 0.1625 0.5421 -0.4072 -0.0313 0.1993 0.0438 1.2434 -1.5249 -0.3736 -0.3569 -1.5111 0.1233 1.2739 0.1344 1.3043 -0.2918 -1.4947 -0.2521 -1.4209 1.2701 0.0616 0.2512 1.4377 -1.5139 -0.2875 -0.1001 -1.2624 1.2545 -0.0387 0.4686 1.607 -1.4999 0.0541 -1.088 0.5097 -0.2051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000140E100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.2132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17847064394425871419 11638347 137 15791725291962277168 14251764 18 18130793360386611881 14251764 46 18411138027018433407 14428016 248 17275109436156236697 15510794 2 18410016533484903003 155225 1 18130786794088647560 16120349 18 18411417340740682796 21150785 3 16917068858405208247 21362267 2 18338784706939492389 21362267 313 18189330170170408571 22224240 67 17967250905675830091 232437 2 18333733503159940403 23521765 1 18341895182441695959 23581129 1 18409449171882182815 246663 6 9583519824060489559 33684 2 18130787841638414463 59682541 35 17821732741347929339 67123 10 18413671314546031687 8209 1 12103843454213627591 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.21 39.82 1.19 0.78 49.96 0.35 -0.06 5.82 -3.76 -3.28 -0.04 -0.44 0.09 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 692.497 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 55 24 19 50 23 4 8 32 37 39 42 5 64 10 17 49 12 53 40 21 57 35 27 48 67 43 16 34 63 41 28 46 36 59 9 26 54 25 29 58 38 14 47 15 31 65 13 66 2 11 7 30 20 3 51 22 62 44 52 56 45 6 61 33 18 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 17 0.29 19 0.66 2 -0.65 3 -0.57 50 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 19 1 0 1 0 0 0 0 1 1