21334842 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 15 8 8 8 8 7 7 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 2 3 4 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 16 17 18 18 18 19 19 19 3 4 5 14 15 37 38 9 18 27 15 19 33 9 10 20 21 15 22 12 13 14 16 17 16 23 17 24 25 26 28 29 30 31 32 34 35 36 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 6 8 15 22 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 37 38 -4.0801 3.0281 -5.6561 -3.4787 -3.702 4.3982 2.1594 2.2223 2.9567 0.7235 -2.0442 -0.057 0.1201 -3.5238 2.7372 -1.4408 -1.2638 5.0619 1.8393 2.4519 2.5786 2.5804 0.4021 0.7119 -4.0154 -3.8873 4.5723 -2.0379 -1.7219 6.1334 4.6871 4.9592 1.9131 0.8684 1.7876 2.6009 -6.2151 -3.6175 0.6633 1.0211 0.6647 1.7933 0.7596 -0.6828 1.8582 -1.5869 -0.4309 -1.3994 -1.0527 -1.8915 -0.7338 -0.8667 0.8784 -1.7183 -0.5605 0.1153 3.1697 -2.5362 -1.7096 -0.3615 -2.4091 -0.353 -1.7107 -0.8794 -1.6677 -2.1036 -0.0412 -0.1092 -0.1122 1.1889 1.6511 3.1181 3.8673 3.4957 1.3928 2.7388 -0.4237 1.5261 -0.0989 0.5511 -1.8583 -0.4089 -0.4544 0.2824 -0.4124 0.3056 0.3476 -0.7405 1.3726 0.3691 0.3395 -0.7196 1.3936 -1.4273 0.0563 -0.2208 1.3148 -1.4413 -1.5786 2.2001 -0.1295 1.404 -0.6096 -1.5419 2.2313 -1.4176 -2.4308 -1.2405 -1.4175 0.5558 -0.7826 0.7694 -0.4444 0.3306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01458B3A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 1.8308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17603586369736995651 106641 1 14562828680532090831 11552529 35 14562827585294819369 11595378 159 15502367903343539397 12596602 18 14057011524469813813 12670546 177 17275096250152957039 12892183 10 14201398248925644711 13583140 156 18186528704595295499 14115302 16 17418094351299748062 14251752 14 18335145267948249086 15210252 30 17895205406703801060 15238133 3 17894904118979175704 15295992 7 17968379047412689456 15422964 175 8574719008992682330 1601671 61 18334296444491376100 17834072 8 18201443571124936830 1813 80 12967131644354668523 18186145 218 18272936058824929786 192875 21 17203336615039039240 19862831 5 17418372493450285475 200 152 15770062713587244122 20233049 118 18186243939831430036 20645476 183 18272650168680296527 21069387 34 15626235602153299062 212847 35 18040714740741431442 21475661 188 17895462683607671973 221357 26 18411418380365342213 22289505 5 18336546015053536966 231179 274 18259981552665080811 23227448 37 18339077228407499095 23402539 116 15267071302545293506 23557571 272 17915161636588070283 23559900 14 16988564650074502546 25 1 18260267430125883218 3060560 45 18131072610876432910 3524813 1 18114455695692804301 474 4 18259424130666638539 57100710 210 14692301569281806884 7164475 11 17840861103380771302 76465 3 13614248031803143470 7832392 63 18340481257284655910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 361.42 9.52 2.41 1.3 3.15 1.56 0.03 3.2 2.94 -0.71 0.05 -0.07 0.02 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 716.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 82 9 49 67 72 53 41 20 89 31 13 64 59 83 70 26 80 73 47 25 4 98 68 15 74 97 79 88 28 66 87 35 63 58 44 69 95 46 62 43 94 34 90 32 84 42 56 45 86 40 12 8 60 17 10 52 78 85 36 2 33 22 55 61 21 92 50 11 96 54 16 77 48 76 91 65 29 23 37 3 7 6 39 93 51 5 24 81 57 38 75 19 71 18 30 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.24 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 0.57 16 -0.15 17 -0.15 18 0.27 19 0.3 2 -0.57 23 0.15 24 0.15 27 0.36 28 0.15 29 0.15 3 -0.77 33 0.37 37 0.5 38 0.5 4 -0.77 5 -0.7 6 -0.9 7 -0.73 8 0.14 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 4 1 3 4 5 anion 6 10 11 12 13 16 17 rings 19 1 0 1 0 0 0 0 1 2