70024127 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 8 8 8 8 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 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 16 16 16 17 17 17 9 28 9 15 16 15 6 7 8 9 10 11 18 19 20 21 22 23 12 24 13 25 14 26 14 27 15 17 29 30 31 32 33 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 33 -4.8513 -3.0604 3.5881 3.3073 -2.8114 -1.3053 -3.3325 -3.1174 -3.5549 -0.8747 -0.3753 0.4858 0.9853 1.416 2.8348 5.006 5.6599 -3.3088 -2.7352 -4.3726 -2.7862 -2.6569 -4.1984 -1.5827 -0.6546 0.8002 1.6735 -5.2982 5.239 5.3734 5.4191 5.2869 6.7467 -0.5372 -0.5572 0.3827 -1.8792 0.504 0.1722 0.0935 2.0038 -0.2557 -1.147 1.1911 -1.4471 0.8908 -0.4283 -0.7406 0.2041 1.5503 -0.9927 0.5511 0.408 2.3591 2.6264 2.1867 -1.9565 2.2322 -2.4815 1.7157 -1.002 -0.4685 -0.2336 2.239 2.008 1.4506 0.4749 1.845 0.1208 -0.2011 -0.3532 -0.2816 -1.7495 -0.1518 0.764 -0.4234 -0.0751 -0.3588 -0.0104 -0.1524 -0.0857 0.2048 0.4334 -1.8939 -2.547 -1.8968 0.8313 -0.9274 -0.1948 -0.5782 0.0409 -0.4703 0.1516 1.2141 1.0376 -0.7299 -0.383 1.3556 0.5028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C7BBF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.509 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 14907889527126310076 12032990 46 18337397036742406918 12236239 1 17418096520431857571 12390115 104 17987253165189308888 12507557 5 17749387087326019589 12507560 40 18335422331370943814 13214271 11 18408885109985782765 13296908 3 18261959548266134302 13583140 156 17313370258294699284 13675066 3 18186520999434073646 13760787 5 18201715124547865262 14251752 14 13470420946313230856 15196674 1 18339922615146366284 15309172 13 18131633348678817647 15375358 24 18334573534285449778 16945 1 18413106160752096335 17834072 33 16988558043865908492 17862501 102 13839980023790352972 18186145 218 17677335996095105966 18785283 64 17971766720211555700 19026448 4 17676767578632525094 19026448 5 16415477125676121814 19489759 90 16370999702615338844 200 152 18272643546604727119 20279233 1 17822013094562936427 20281475 54 16773792559162834206 20325693 3 14189576347222433309 204376 136 18343020012659179742 20645477 56 18412823621045443884 20645477 70 18198616649373417758 22854114 59 18342462538556737939 23402539 116 18272080604450112109 23402655 69 17988353780623283620 23557571 272 17313100834843468421 23559900 14 17677054517277426850 296302 2 18342174440550546260 3286 77 14562814391128528662 3545911 37 18411140251637361078 449060 50 18411701002340569588 5104073 3 18263645078359246352 542803 24 16917069970949404976 543368 44 17060053817516511896 573450 72 15140673687551540496 58051976 100 11671774962378783541 633830 44 18269835311564783798 90127 26 18339651035948307370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.37 10.23 1.62 1.04 9.22 0.17 0.06 2.49 1.56 0.6 -0.07 -1.32 -0.1 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 674.212 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 48 36 26 42 28 32 45 34 6 21 12 56 41 27 15 47 44 54 19 52 2 55 24 14 11 53 13 20 30 8 16 7 39 38 49 23 31 37 25 22 18 33 40 10 5 51 35 3 29 9 43 50 17 4 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.63 16 0.28 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.43 4 -0.57 5 0.2 6 -0.14 9 0.66 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 6 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 1 2 9 anion 3 5 7 8 hydrophobe 6 6 10 11 12 13 14 rings 17 0 0 0 0 0 0 0 1 1