9641949 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 8 8 8 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 25 25 26 26 27 27 28 30 30 30 9 10 24 30 24 29 50 29 7 22 44 20 9 12 13 31 32 11 17 18 20 15 33 16 34 15 16 24 35 36 19 37 21 38 21 39 40 41 23 26 25 42 27 29 28 43 28 45 46 47 48 49 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 7 -1 6 20 40 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 2.3918 -4.3634 -4.0783 -1.5743 -3.6455 0.9687 1.8039 0.532 1.9869 3.6992 4.0183 -0.4098 0.1133 -2.1892 -1.7704 -1.2474 4.7037 5.3557 6.0412 2.978 6.3671 -0.3309 -0.7765 -3.6078 -2.0678 -1.1896 -2.92 -2.481 -2.5265 -5.7813 2.5593 2.1857 -0.096 0.8374 -2.4803 -1.5568 4.465 5.625 6.8287 3.2504 7.4085 -0.1078 -0.8605 1.2595 -3.9299 -3.1444 -6.1622 -6.0308 -6.2402 -1.8937 -0.8702 -1.7912 -2.6399 1.1624 2.0783 2.134 1.4228 -2.2164 -2.2019 -0.5518 0.4603 -2.3993 -2.046 -2.2414 -2.4118 -2.0585 -1.2591 0.7686 -0.9511 1.2093 0.0629 2.4407 2.0104 -2.2562 2.3162 3.1797 3.0538 3.4855 1.8656 -1.7558 -2.6163 -2.8392 -2.5324 -1.8977 -2.567 -1.9199 -2.0449 1.5571 -1.4989 1.6394 0.3034 1.4346 3.5226 2.4582 3.302 4.0596 -2.7652 -1.0927 -1.364 0.8616 -0.7326 -0.2192 1.9015 -2.716 -2.522 1.3765 0.5944 -0.1117 -0.4396 -0.4748 0.4247 -1.1242 1.2078 0.5025 -0.8171 1.515 -1.1279 0.6737 -0.8788 1.1159 0.022 0.9441 -0.3095 0.8224 -0.7393 1.7638 0.0826 1.3341 -2.0438 -0.0247 0.4018 -1.3102 -2.1562 2.0046 -1.6254 2.5477 -1.839 1.3718 -1.3879 2.0981 0.2151 -0.9435 2.7417 2.292 -0.2334 1.9743 0.1565 0.809 -0.9362 -3.5933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00931FDD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.6366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.812 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18262525917187544794 11646440 116 18264221355965919763 12156800 1 17909875056170249741 12293681 4 18262810699600875410 12422481 6 18196684893463723739 12788726 201 18265914612335625524 13165053 103 17912916194075862366 13402501 40 18412542141293880247 14040221 97 18046057440073270156 14279260 333 17841430333309764958 14363568 33 17544493297358530729 14931854 50 18126264390408712085 150020 26 17543083724111066283 15968369 153 17845636088995625009 16067689 68 16735476804450795272 17357779 13 18339356473831894331 18603816 31 14548192991677650654 21360443 126 18335701594186750781 22182313 1 18272078431792687888 3052486 1 18333445431371438816 3380486 145 18055067932796812451 354706 132 18122077416192467300 4058900 60 17758671157764369741 437795 51 18268981013301689877 4409770 3 18412258441592851030 469060 322 17530694194744080023 59755656 520 18193285087509664052 7237137 82 18336839662495176196 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 11.21 4.7 1.88 12.73 1.63 -0.76 -3.23 -1.2 -6.06 1.19 -1.73 0.76 2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.667 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 81 88 7 83 20 64 90 62 28 19 58 8 33 91 76 80 30 68 92 10 74 66 35 25 86 24 54 50 23 57 44 77 4 75 21 26 82 36 6 29 69 13 85 78 89 34 71 49 31 84 79 56 15 17 42 2 87 51 65 55 43 67 41 14 37 46 63 59 73 53 38 18 61 45 72 12 27 32 52 47 93 70 60 16 40 11 39 22 3 5 9 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.36 10 0.08 11 0.09 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.3 21 -0.15 22 0.1 23 -0.15 24 0.63 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.06 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 5 -0.57 50 0.5 6 -0.46 7 -0.49 8 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 4 5 29 anion 6 10 11 17 18 19 21 rings 6 22 23 25 26 27 28 rings 6 8 12 13 14 15 16 rings 30 0 0 0 1 1 0 0 1 1