17178488 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 51 52 16 16 8 8 8 8 8 7 7 6 6 6 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 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 26 27 28 30 30 30 15 17 19 18 20 18 22 29 30 29 17 19 39 19 22 42 11 12 31 32 13 33 34 14 35 36 15 16 15 37 38 17 18 21 40 41 43 44 45 23 24 25 27 46 28 47 27 28 29 48 49 50 51 52 1 1 2 1 1 2 2 1 1 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 1 1 1 1 1 1 2 1 1 1 2 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 3.5825 0.9469 2.0277 3.7895 -0.9188 -7.7443 -7.8691 1.4035 -0.833 7.5045 6.213 7.546 5.006 6.3816 5.101 3.6461 2.7698 3.1991 0.5415 1.4801 0.1997 -1.4758 -2.9598 -3.6947 -3.619 -5.7478 -5.0888 -5.0129 -7.2012 -9.1731 7.5768 8.3711 6.2775 6.1233 7.5013 8.4967 6.3076 6.5862 0.9608 1.2709 2.2033 -1.4178 -0.532 0.3901 -0.2393 -3.1982 -3.0896 -5.6193 -5.5073 -9.591 -9.5678 -9.4497 2.0892 2.8181 -2.0034 -2.7995 -0.6621 -0.8569 1.4208 0.6255 1.2448 -0.1669 -0.9354 1.1924 -0.0536 2.0986 1.3252 -0.4802 0.5824 -1.8509 1.5192 -3.3234 -3.2743 0.2197 0.2636 -0.9125 1.4807 0.3456 -0.8715 1.5218 0.3886 -0.9457 -0.0051 -0.7704 -1.3418 -1.7825 1.0282 1.6961 2.9478 2.4996 -0.2451 -3.6963 -3.9845 1.8833 -2.6125 -2.8732 -4.2712 -1.8706 2.4251 -1.812 2.4813 -0.3593 -0.6 -1.9943 0.1258 -1.6379 -0.5798 0.6697 0.8609 0.2816 -0.0274 0.0123 -0.4987 -0.0265 0.2941 0.6871 0.2074 0.2564 0.2145 0.1353 0.0851 0.1197 -0.6525 -0.6662 -1.4723 0.2139 0.1899 0.34 0.0171 0.144 0.317 -0.006 0.1206 0.2751 -1.1098 0.266 1.3111 -0.3953 1.7715 0.4792 0.9452 -0.744 0.2943 0.3422 -1.156 -1.0296 -1 -2.4733 -1.5687 0.4705 -0.0659 0.4365 -0.1336 1.0987 -0.6849 0.4131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01061F7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123753049915945721 10165383 225 18342736347845208272 10411042 1 17907297655720076946 10580692 12 18410576155555731049 10835480 77 18338230454531436261 11719270 70 18342173354472686834 11828532 37 16588604114042011801 12516196 113 18409165511031206784 12838862 33 18341314657154960840 13402501 40 18333731312837090512 13533116 47 18343581820082540361 1361 2 18410293605449878090 13811026 1 18334579048781124771 14117953 113 18409453583367250508 14251764 18 18408887347616452833 14251764 46 18333448759887106544 15183329 4 18335702723836775697 15297060 5 17274819181649948055 15840311 113 18260270772507011292 15849732 13 18409166631774643125 15927050 60 17762904668837645932 16120349 18 18410289254658822957 16990366 60 17907865003177080638 16992610 120 18337402651684000548 18335252 98 18410015451379335499 18365409 1 18128815429252682303 18608769 82 18339642343272545899 20771845 140 16702016436582356734 20771845 171 17676779695795849758 21033648 29 18128524046028609968 21197605 99 18410857672263841655 21344244 181 17560813096049132734 22224240 67 18272085015713704184 23559900 14 18337387261782366105 3178227 256 18410571799804641784 335352 9 18114184163306595892 34797466 226 17775291559811829597 4073 2 18113623429530094963 4325135 7 18412262844050276431 4340502 62 18201999937204645236 58260988 647 16485870008535503726 59521120 56 17203037608059289135 99344 41 18411138031249993287 9962374 69 18261671597391136971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.78 23.58 3.08 0.91 29.34 1.85 -0.29 -3.01 5.27 -2.67 -1.15 -0.29 0.01 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.976 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 23 37 39 42 16 4 18 45 5 7 26 31 20 11 44 24 15 12 28 22 21 25 41 34 40 6 14 29 33 32 27 8 3 2 17 35 30 10 13 38 9 43 19 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.43 30 0.28 39 0.37 4 -0.57 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 23 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 11