3241096 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 16 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 14 14 14 15 16 16 17 17 18 15 18 4 11 13 12 13 14 27 7 8 19 20 9 21 22 10 23 24 11 25 26 11 12 13 15 28 29 16 17 30 18 31 32 1 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 1 2 1 1 2 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 4.1506 -2.406 0.3626 -1.0996 1.3068 -4.1535 -4.7701 -2.6129 -4.4447 -2.1963 -3.0338 -1.0008 0.2336 2.6165 3.4944 3.8734 4.7237 4.9559 -4.4304 -4.583 -5.8571 -4.3833 -2.1682 -2.2592 -5.0889 -4.6396 1.1613 2.5125 3.0258 3.5638 5.144 5.56 -1.456 1.9916 -1.3896 1.7621 0.723 -1.7551 -0.7567 -1.6452 0.7133 -0.2242 0.7997 0.4323 -0.1482 0.2908 0.0914 1.0172 0.4462 -0.8925 -2.7794 -1.5625 -0.8895 -0.9877 -2.1274 -2.1802 1.0493 1.354 1.7205 -0.6157 1.0793 2.0544 0.9898 -1.5667 0.0665 -0.169 0.9706 0.2674 1.1208 -0.0407 -1.0478 0.0411 -0.7041 0.0749 -0.2808 0.4044 0.8483 1.5529 0.3655 -0.572 -1.5624 -1.3357 -0.3151 0.9511 -1.0881 -2.049 -0.8376 0.9288 0.1162 -1.57 0.9912 2.1587 2.1935 -0.5577 -2.3985 -1.9264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031748800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.8574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18113333111463641180 11128504 68 17967534588249380374 11543360 7 18260552238197279216 12186901 62 18411416198537409693 12363563 72 16845579695163208144 12390115 104 18127975201223107081 12616971 3 17023173899365007760 12670546 177 18260548922318983694 12707595 3 17203326711166091066 12892183 10 10447929472932911900 13675066 3 13110969720786878802 1420 369 14979960259374218828 14251732 14 18262809586845350095 14251757 5 17824833479428233091 14251758 9 14189310226553209811 14252887 29 16056874724550823250 14420673 8 10662728956893352260 14528608 73 17167860884974180062 17870717 6 18342742909964250095 17959699 21 16515953788225218469 1813 80 14979964678911559768 193927 3 16559042575439530262 200 152 16773796987152666810 20325693 3 18408608050256362799 20432913 95 15554448496238586998 204376 136 14490191617658808288 20645477 70 17060334137294394064 20871999 31 18409452487681175440 21065199 12 9079115553388096804 212916 134 8646777681209664021 21637258 2 15984809472575618335 22094290 60 18412825789402697553 2215653 11 17988917864927917685 22926399 37 16225766319793439445 23175994 123 17060617819889654689 23366157 5 17606950690608575379 23503953 91 10087638183071071566 23557571 272 18201727210596639053 23559900 14 18341607148691397200 3004659 81 18336263445356453498 3323516 105 18060700593675024686 351380 3 14692579805979991804 42 15 12391516390469674482 4259306 186 17917707998138321463 474 4 16370732556076698236 4990 188 18343861113152392088 5281201 14 18131069359464772880 543368 44 17240769531266701565 57096353 35 18114170952150697643 5924683 9 8213846055968287641 960060 61 18342177773925164086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.58 11.66 1.73 1.26 3.18 0.11 0.06 2.41 5.37 -0.96 0.02 1.24 -0.01 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.622 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 27 56 58 41 5 38 13 39 67 48 7 54 25 42 30 22 49 44 47 45 53 60 20 35 9 63 66 11 43 4 50 2 40 19 46 14 59 57 52 3 37 32 18 29 62 24 51 33 6 61 65 17 8 15 36 26 10 64 31 16 12 55 23 34 21 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 -0.18 11 -0.04 12 0.2 13 0.72 14 0.48 15 -0.14 16 -0.15 17 -0.15 18 -0.11 2 -0.02 27 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.41 5 -0.73 8 0.18 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 15 16 17 18 rings 5 2 4 10 11 12 rings 6 6 7 8 9 10 11 rings 18 0 0 0 0 0 0 0 1 2