39385 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 17 8 8 7 7 7 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 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 9 2 4 8 21 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 -5.8432 -0.1435 0.4292 2.1283 2.5657 4.028 1.237 0.7843 0.8247 1.1304 0.3683 2.7017 -1.4724 2.9751 -1.9125 -2.3706 3.734 -3.2667 -3.7248 -4.1728 0.7071 1.456 1.7553 0.0987 0.66 0.4553 -0.689 3.1116 3.3276 2.8081 2.8048 -1.2587 -2.0255 4.3923 -3.6033 -4.4194 -0.1113 1.2621 -0.8407 0.9715 1.4062 1.8392 -2.3223 -0.9512 0.2925 -3.3599 -2.8129 -2.227 0.9416 1.2182 0.0444 1.5167 1.9316 -0.2814 1.1909 0.2918 0.0266 -4.3514 -3.0808 -3.4534 -3.82 -2.1572 -2.8424 -3.2194 -1.7739 -1.6307 0.9456 -0.3993 2.2169 2.3957 -0.9777 1.6451 -0.254 0.0622 1.7434 -0.25 0.9234 -0.7815 0.0083 0.5644 -0.3362 1.144 -1.1561 -0.4361 -0.0115 -1.2601 -0.9788 0.8811 0.5488 -1.0544 0.8054 -0.1623 -1.3898 0.8089 2.0006 1.5032 -1.4749 -2.0284 -0.8711 -0.6567 0.3407 -1.3472 -2.2921 -1.7192 1.6366 1.268 -1.8184 1.5075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000099D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.3843 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 38.308 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12532896 13 18266175222398005606 12553582 1 17834394519052477279 12592029 89 18335417975962784987 12788726 201 17561089073414553801 13009979 54 17629765560957919491 13052359 8 18118401988864011946 13083527 12 18043792222063268498 13140716 1 18408319990884323746 13533116 47 18340767053757900763 14955137 171 17985829233697283718 15238133 3 16414079565230437041 15375358 24 17095520695669526125 15502722 9 18336267851195859431 16945 1 18116430341298357874 1813 80 17838621058966609926 19422 9 18200316507450677513 204376 136 18260831561095012564 20567600 347 18408323306414225858 20600515 1 17192346734331648494 20645477 70 18338511937844412799 21054139 6 18268418221897782191 21524375 3 18408882971060336176 2255824 54 18337393716917446182 23419403 2 17757318913027916674 23559900 14 17842556241647812031 23598291 2 18057616364785336889 238 59 18339658775453001090 3060560 45 18333734649757953388 312423 11 18129387008068998977 33824 294 18408602556792874011 42630746 31 18411134723434247830 4340502 62 18186523228828009987 458136 41 18335149682383130400 474 4 18334299794128400308 5104073 3 18339930303892304801 59755656 520 18338228397025583364 6138700 20 18266184938163051870 633830 44 18272374208478276900 7097593 13 17765158267793371099 7364860 26 18270399378219991278 81228 2 17688302813044180320 81539 233 18187361038701371590 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.78 8.34 3.09 1.24 9.3 2.5 0.1 -3.65 -0.96 -3.68 0.34 -0.23 0.23 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 62 65 55 42 47 35 29 18 59 68 53 38 66 14 57 36 43 16 39 13 54 20 60 50 49 25 32 40 63 11 19 67 58 22 48 46 12 44 52 15 56 5 69 41 61 45 28 31 37 17 3 8 21 27 26 23 4 30 51 9 10 24 6 7 2 33 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 13 0.08 14 0.04 15 -0.15 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.36 20 0.18 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.31 5 -0.71 6 -0.57 7 0.06 8 0.45 9 0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 3 4 6 14 cation 3 5 6 17 cation 4 7 10 11 12 hydrophobe 5 4 5 6 14 17 rings 6 13 15 16 18 19 20 rings 20 1 0 1 0 0 0 0 1 2