67477272 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 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 10 11 12 9 24 12 25 13 26 14 8 14 23 9 12 16 10 17 11 18 13 19 20 21 22 15 27 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 12 16 3 1 9 3 10 8 17 2 1 10 1 9 11 18 1 1 11 2 10 13 19 3 1 12 2 4 8 20 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 0.5644 1.3324 0.2429 -0.2326 3.9802 -3.5899 -1.5297 -0.7696 -0.1795 1.0234 2.0097 0.3413 3.0986 -2.878 -3.4135 -1.4647 -0.9385 1.5415 2.4829 0.8145 3.6675 2.673 -1.0272 -0.5378 0.3619 4.6649 -3.0883 -4.5067 -3.0504 -1.1996 1.0228 -1.8615 2.3608 0.9178 -0.4327 0.4182 0.0416 -1.3645 -1.3639 -0.2367 1.0608 -0.132 0.1457 0.623 0.0499 -2.0548 -2.3286 -0.4046 0.8349 -1.0638 0.1135 0.8477 -1.8878 2.8909 0.9647 1.6491 0.6002 -0.0317 1.5576 -0.0898 -1.9259 -1.2241 0.6675 -0.3221 0.3482 -0.8258 -0.6574 0.2842 -0.0339 -1.1168 1.0254 0.4947 1.818 -1.6753 -0.271 0.2465 -1.0102 -2.0809 1.1008 2.0041 1.12 -2.505 -1.7816 1.3564 2.0124 1.8024 2.6149 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04059F1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.4614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18260267455747597481 10922049 32 16630529552590779662 11132069 177 18260263075086755474 11471102 22 18113341898824109193 11769659 78 14345794963269951184 12138202 97 15051729823962057533 12423570 1 13351332188345601588 124424 183 17168136841424291421 12491281 212 17917428782520058698 13549 16 12535632669546377592 13705890 14 12613048209294741640 13839132 238 16845580794331879477 14617773 55 17837203045237509230 14943859 89 15626215832112906258 15775835 57 16917072131381297723 16945 1 18334018289107647214 17844478 74 18114456765292264552 18186145 218 16056333768460143450 19010151 120 18260539065543177351 201361 129 17131282233478542483 20379382 53 17343509899173442935 20653085 51 14404606783862376754 20711983 171 16988562381397729833 23382010 3 10735575982508589137 25 1 12463579469260116589 2748010 2 18048018685015889220 276578 36 17632302250241904170 305870 269 17560528308771213015 3250762 1 17688584970493390788 430814 3 17275096193880512470 528862 383 17241618392982589124 568465 68 16950287316588433635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.09 5.14 1.67 1.55 1.08 0.13 0.05 -1.46 2.85 -0.31 -0.72 0.28 -0.09 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 69 59 77 84 38 7 9 76 74 68 21 85 60 71 89 78 50 83 15 67 31 65 53 55 34 18 72 66 61 81 36 19 57 86 88 35 27 49 70 58 37 87 24 51 6 62 32 33 90 22 80 25 45 75 39 17 44 63 42 13 8 82 3 11 43 79 54 56 48 4 41 14 5 73 64 40 52 16 47 23 28 30 2 26 29 46 20 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.34 10 0.34 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings 15 5 2 3 0 0 0 0 1 2