70694332 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 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 19 10 15 18 16 19 5 10 24 6 7 20 8 21 22 9 23 12 25 11 26 12 13 14 27 15 28 17 29 16 17 30 31 32 33 34 35 36 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 4 6 7 20 3 1 7 5 23 9 26 11 2 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 -4.7562 2.8377 4.9399 -3.5728 -2.8531 -3.5861 -1.4564 -4.1493 -0.3671 -4.2747 1.0213 -4.4423 1.2814 2.0763 2.5963 3.6513 3.3912 1.7038 5.9589 -2.8304 -4.4188 -2.9138 -1.3674 -3.4525 -4.3356 -0.4876 -4.8688 0.4471 1.8909 4.1593 2.0811 1.0528 1.1633 6.9191 5.9789 5.8788 1.56 2.1929 0.3781 -0.3795 -1.2609 -1.3981 -0.7378 -0.0886 -1.4078 0.7381 -0.9374 0.9108 0.4193 -1.8478 0.8655 -0.0449 -1.4015 3.0567 -0.6171 -2.2451 -2.1056 -1.804 0.2237 -0.5277 0.0375 -2.3832 1.8409 1.1085 -2.9089 -2.165 4.0716 2.8217 3.0714 -0.1047 -1.1012 -1.3393 -1.4288 0.2579 0.1345 -1.0546 -0.145 1.1918 0.0098 1.6526 -0.3968 -0.6526 -0.2571 0.8128 -0.0634 -0.3187 0.0688 0.0071 -0.1868 0.309 0.0596 -0.6293 1.092 1.9572 0.5074 -2.0522 2.7149 -0.8627 1.17 -0.0499 -0.4681 -0.2448 0.4728 1.1582 -0.6437 0.1806 -0.9228 0.8792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436B5BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.0896 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17749099011290237355 11471102 20 18341891879353454070 11545043 162 17603308171677744739 12236239 1 17418374687983401399 12507557 5 18413673525863267771 12596602 18 14634882967371497533 12670546 177 12823292411921835027 13402501 40 18261665970631214533 13583140 156 18333732433702651275 13675066 3 18114188527278406407 14252887 29 13334729112179888938 14790565 3 18193562396764249884 15003188 100 18336250302735318997 15081414 286 18343313543835664244 1601671 61 18413110559157225534 16988056 13 13096408626692632315 18186145 218 18272379684534919375 19433438 28 18186805820074205131 20645477 56 18259704489368830439 20645477 70 18201440212055005406 20681677 76 18335980969446264199 21033648 29 18187354437722103669 21033650 10 15122414106475696154 21709351 56 18343580780489575230 22289505 5 18339356375585574188 231179 274 18408885122406558183 23402539 116 14692574303762966450 23402655 69 18131068225361122774 23559900 14 18201441359496802302 3268164 11 14979953649693895731 3545911 37 18412265034462517867 4214541 1 18411419540080390867 4325135 7 18131631202039188471 474 4 18343304781606807091 5104073 3 18339359781368306178 602551 16 16298677182141431818 6328613 192 18340492270261674484 9971528 1 17917998244055422310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.42 12.02 2.26 1.04 0.8 1.52 0.09 1.13 0.65 1.01 0.03 -1.7 0.06 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.796 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 48 40 19 63 32 21 83 78 58 57 14 87 79 26 34 5 61 69 35 81 22 37 4 67 16 12 86 82 74 25 30 9 33 64 15 60 11 77 24 7 27 66 17 73 45 65 18 49 10 36 41 31 20 51 38 3 62 28 6 52 70 8 80 50 71 39 29 88 2 68 59 84 56 53 72 13 85 76 23 47 75 55 44 54 42 46 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.62 11 0.03 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 0.28 19 0.28 2 -0.36 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.73 5 0.44 6 0.14 7 -0.29 8 -0.29 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 11 13 14 15 16 17 rings 6 4 5 6 8 10 12 rings 19 1 0 1 1 1 0 0 1 2