5967535 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 53 54 55 56 57 58 16 8 8 8 8 8 8 7 6 6 6 6 6 6 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 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 10 11 13 13 13 14 14 15 15 17 17 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 31 32 33 33 33 35 35 35 12 17 14 20 16 33 30 55 30 34 35 34 12 18 11 12 13 11 15 19 36 30 37 38 16 21 16 39 18 23 24 21 40 22 41 42 43 25 26 27 44 28 45 31 46 32 47 28 48 49 31 32 34 50 51 52 53 54 56 57 58 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 9 12 13 11 36 10 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 5.7697 -2.7213 -1.3836 1.6552 2.7521 -8.7528 -9.6988 5.7542 3.5689 1.4096 2.8726 4.9818 2.7333 -1.3662 0.6932 -0.6948 7.2952 7.0842 0.7382 -3.3971 -0.6497 -4.785 8.5857 8.2063 -5.8328 -5.0274 9.6788 9.4938 -7.3655 2.4164 -7.123 -6.3176 -1.8351 -8.7109 -10.0278 3.4039 3.2882 1.7948 1.2095 1.2844 -2.89 -3.4409 -1.1274 8.7377 8.0734 -5.6559 -4.2182 10.6862 10.3559 -7.9249 -6.4589 -2.5222 -0.9856 -2.3678 1.4188 -10.4064 -10.7331 -9.8978 -1.5684 1.5134 0.1691 -3.18 -2.3456 -1.8545 0.1694 1.0105 -0.0369 1.1178 0.9802 -0.0503 -1.1134 1.3789 0.574 0.7046 -0.7657 0.6164 1.7921 1.5859 1.9228 1.0384 -1.319 1.4726 1.8881 -0.3197 -0.4495 0.9285 0.0212 -2.253 1.3794 -0.8283 -1.1763 -0.5086 -2.4943 1.7809 -1.5104 -0.7211 0.0489 2.2268 1.0012 2.6309 2.4807 -2.394 2.5507 2.9475 -0.9919 -0.8572 1.5893 2.0584 -1.8921 -1.2647 -1.8538 -1.4573 -3.9272 -2.391 -2.0673 -3.5568 -0.3005 0.4542 2.4863 -0.7154 1.0938 -0.4289 0.1253 -0.2597 -0.3139 0.3278 0.279 -0.2896 -1.0195 0.4202 1.3939 1.4401 -0.2621 -0.2435 -0.6921 -0.7997 -0.6459 -0.6404 -0.2493 -0.211 -0.2854 -0.8461 -0.2171 -0.1981 -0.3418 -0.0773 -0.1361 -0.6968 2.3444 -0.1863 -0.3085 0.7908 -1.8782 -1.4228 2.1945 -1.5259 -1.5796 -1.1309 -1.4457 -0.264 -0.1959 -0.1202 -1.1195 -0.2068 -0.1731 0.1415 -0.866 1.4968 2.2116 3.257 -0.1254 0.7127 -1.0275 -0.5306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005B0EAF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.7609 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.959 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18130790066056927561 10299344 5 18273214192332837093 10674148 151 18412265026489859697 12013929 94 18413108390320034351 12082328 90 18341891849125581677 12202916 173 18186525393180693890 12539745 222 17632863010738269641 13540713 4 16952553517386180297 13811026 1 18260833696310729378 14117953 113 16515692122244390318 14150022 121 10663830667560084771 15183329 4 17749106677701327065 15297060 5 16630520739344886503 15347591 1 18047466734009651548 15444296 7 18412828018511928143 15890870 6 18343300371024034895 18335252 98 18060139825833658334 19841028 212 18200032820693228686 20105231 36 17203888565354336543 21049683 271 18342736321385055160 21792938 703 18113906009215344363 21895431 317 17823689769378619858 232437 2 18412263943145023661 23569917 315 18200881648418669502 23576562 1 15647629985395425631 23729398 52 17987512800242223560 249057 3 16226054405241913372 335352 9 17167866370238565996 3552219 110 16773800307289540296 395649 100 17895197744476701099 4366758 6 16370444445143816618 4461854 278 17346598603635650415 45266715 3 17676489393970600658 5028188 123 9727335971271610496 54039377 194 18413107290924548749 57527452 28 18060140946345511798 6004065 56 18410575098139474112 636775 8 17968379044341873651 6691757 9 15864365609435204160 67123 10 18410573989747521276 9663363 56 15554446285032309465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.94 34.05 2.43 1.23 14.48 1.19 0.82 9.08 -7.65 1.31 -0.28 0.67 0.17 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1476.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 61 78 66 18 35 71 41 34 80 67 10 74 86 16 3 79 13 68 87 65 76 57 51 26 45 77 70 27 62 58 69 85 42 11 56 49 33 54 6 63 32 25 21 75 72 5 83 52 47 37 20 38 14 7 73 59 30 40 28 53 31 50 12 55 81 36 46 84 39 60 64 19 29 23 8 48 24 4 2 17 9 15 22 43 44 82 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.2 14 0.08 15 -0.15 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 0.42 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.36 30 0.66 31 -0.15 32 -0.15 33 0.28 34 0.63 35 0.28 36 0.15 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 55 0.5 6 -0.43 7 -0.57 8 -0.57 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 30 anion 5 1 8 12 17 18 rings 6 10 14 15 16 19 21 rings 6 17 18 23 24 27 28 rings 6 22 25 26 29 31 32 rings 35 0 0 0 1 1 0 0 1 1