70544611 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 7 7 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 3 4 4 4 5 5 5 5 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 10 6 16 10 33 34 11 35 36 6 8 10 20 7 9 12 13 14 11 21 22 23 24 15 25 17 26 18 27 16 28 29 19 30 19 31 32 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 5 6 8 10 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 30 31 32 33 34 35 36 -0.1009 0.1664 -0.3632 3.4749 -0.2471 0.7232 2.075 -1.617 2.6429 -0.2172 2.944 2.9092 -1.8725 -2.6425 2.3737 1.0084 -3.1539 -3.9238 -4.1794 0.1255 2.0348 3.5836 3.665 2.0282 3.9771 -1.0829 -2.4765 3.0048 0.5412 -3.3528 -4.7218 -5.1767 -0.475 -0.3675 4.3433 3.7149 0.3494 -1.8549 2.4415 2.7981 0.5545 -0.624 -0.3912 0.3024 0.9851 1.0718 1.4397 -1.4928 0.4478 -0.0788 -2.7752 -2.9013 0.2119 -0.3146 -0.1694 1.3784 1.7292 0.9803 0.763 1.407 -1.3662 0.742 -0.2165 -3.6485 -3.8796 0.3243 -0.6151 -0.3541 3.0305 2.9096 2.8391 3.0435 -2.8028 -0.2352 -1.8991 1.5258 -0.3629 -0.186 0.0097 0.1704 0.0562 -1.8153 1.492 0.1649 1.5338 -0.6947 0.1202 -0.0804 2.0324 -0.1963 1.1673 0.2615 -0.4634 -0.5139 1.9651 2.0935 0.3204 2.2204 -1.7586 0.2387 -0.1231 3.0942 -0.869 1.5555 -1.0802 -2.7992 0.994 2.4854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04346CE300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.5122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18338808930649240144 11578080 2 18339074891961685901 13140716 1 18410569630472046386 13296908 3 17676777478706267619 13538477 17 16772646923622686582 13583140 156 18272371954110712513 14022347 108 16371867136075652517 14142880 1 17692226944316470784 14178342 30 18263093261151174419 14787075 74 17340109453459037487 14817 1 10079524104858727148 15501101 241 18263656086181168050 15534591 1 17273688965458539464 16945 1 18335145301374122167 17357779 13 17895758370451791151 17357990 137 16845568682576871792 204376 136 18267864076300237416 20600515 1 16588015823059221085 20711985 344 16734958809112652701 21061003 4 18124594176516903146 21524375 3 17703225238822492512 21756936 100 17630039606263862944 2255824 54 18202005404418685122 229495 10 18128228173989323797 23419403 2 18117543055444455908 23557571 272 17458900436231131173 23559900 14 16515962567280977754 2748010 2 18042114371598328007 31174 14 18339074891808094442 3286 77 18338801096148610626 3797600 57 17131550647501871691 392239 28 17771345558856822923 4340502 62 18200302355275091459 458136 41 18410864286808266010 474 4 18129939112839959056 633830 44 17846225495894952152 68419 9 16341980305335020324 7097593 13 17770232561036979331 81228 2 17242453807103106093 9981440 41 15690925600928854728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 6.21 2.65 1.94 3.47 0.56 -0.71 -0.41 3.36 -3.52 0.19 0.67 -1.26 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 785.813 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 27 49 9 46 69 12 28 64 56 34 67 60 70 18 58 7 57 26 68 16 55 61 65 22 15 51 63 53 41 39 5 45 33 29 62 19 54 13 42 8 37 31 40 11 2 36 21 20 59 48 43 52 35 50 44 14 66 4 17 47 30 6 24 23 3 32 25 10 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.57 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 -0.62 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.8 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 35 0.36 36 0.36 4 -0.99 5 0.35 6 0.17 7 -0.14 8 -0.14 9 0.14 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 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 2 6 7 12 15 16 rings 6 8 13 14 17 18 19 rings 19 1 0 1 0 0 0 0 1 5