53383326 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 8 8 8 7 7 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 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 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 30 31 31 31 32 33 33 34 34 35 11 12 22 35 8 9 12 11 16 38 13 14 36 10 11 37 13 15 17 18 14 19 22 23 39 20 21 24 40 25 41 26 42 28 30 29 31 33 26 43 27 44 27 45 46 36 32 47 32 48 49 50 51 52 53 54 55 34 56 35 57 58 2 2 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 4 10 11 37 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -0.9268 1.2513 3.1859 0.9673 -2.5838 3.5652 -0.4845 -0.3734 1.5767 -0.3979 -1.3052 1.65 2.8724 3.017 0.9338 -3.7108 0.4136 -1.2318 3.5077 -4.8652 -3.6678 3.7658 1.5755 0.3911 -1.2543 2.8634 -0.4428 -5.9765 -4.7791 -4.9425 -2.4455 -5.9334 5.0002 5.191 4.0594 -0.4658 -0.7923 -2.8138 -0.0669 1.0641 -1.872 4.5138 1.0678 1.0284 -1.9071 3.3647 -6.8839 -4.7602 -5.9355 -4.2243 -4.7529 -2.7023 -1.9595 -1.7339 -6.7984 5.6825 6.046 3.7392 0.8258 -0.534 -0.0076 0.389 0.6791 1.4397 -7.0119 -0.1574 1.1143 -1.6611 0.5206 0.155 1.6062 0.7949 1.34 1.2612 -2.4577 -2.2521 2.3111 0.5047 2.592 0.68 2.0436 -3.8451 -3.6396 2.5287 -4.4361 1.0787 3.1661 -0.9229 3.428 2.4094 1.1548 0.7316 0.0285 -5.8574 0.0233 0.0381 1.0076 -2.0134 -1.6871 2.699 2.213 -4.4527 -4.086 3.0768 0.504 4.2008 -1.3482 -1.5325 -1.0153 4.4938 3.2231 3.2745 2.8562 1.7336 0.9158 -0.481 1.2293 1.3954 2.8791 -0.7271 -0.4272 -0.3919 -0.2056 -0.9031 -1.7872 -0.7501 0.1015 0.4639 -1.5948 0.5877 -3.0151 0.1998 -1.5582 0.1991 -2.6274 0.4015 0.6156 1.8605 -4.036 -1.4169 0.3402 -3.843 -0.4677 1.0188 1.2331 -0.0341 0.4146 1.4345 2.2389 3.5759 3.9193 -0.3231 -1.8899 -1.1834 -3.2562 -2.3066 0.8664 -2.4848 -4.9812 -2.055 1.0867 -4.635 1.1843 1.5651 0.15 0.5208 -1.1083 0.3978 -0.5447 1.2309 1.9158 1.6327 4.2101 4.8163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E909E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.6703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.887 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18055048098865031411 11049842 53 18338529581311965726 11377469 6 17610318808810569918 11421498 54 17178008497168230630 11607047 191 17845917560056904096 11725454 13 17131822188382828188 11763715 3 17543902860036453722 12128747 34 17917706878006425122 12422481 6 18043514028431139232 12758862 11 17843433824137556772 12788726 201 17757566509133869043 13009979 54 17757249837411805666 13383668 362 18122073001303105867 15131766 46 15183391715799348411 15297060 5 18126317240018237741 15328829 1 17825099557104390494 15842332 3 17752198650680631206 15878777 1 15145207863256690102 16090146 7 18191841591561294367 17980427 26 17628326330676179198 18681886 176 18263383471986207972 20505436 4 17606425351741462516 21033648 29 18273490169957183136 21716022 299 17265572078137182422 23559900 14 17831313701126399689 23598288 3 17972611157788874962 376196 1 16773213163684866544 50150288 127 17609244555094061179 513202 73 17099438109607295722 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 703.33 10.39 6.42 3.84 9.08 16.05 -0.44 -11.46 9.15 3.49 -2.42 -8.3 -3.45 -2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1565.298 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 35 8 34 26 27 32 18 20 28 21 25 33 13 30 11 24 19 29 9 16 22 23 15 6 17 37 31 7 12 14 1 36 5 10 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.57 10 -0.14 11 0.57 12 0.63 13 0.18 14 0.53 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.07 28 -0.15 29 -0.15 3 -0.28 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.01 36 0.48 38 0.37 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.56 8 0.5 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 3 22 33 34 35 rings 6 10 17 18 24 25 27 rings 6 16 20 21 28 29 32 rings 6 4 6 9 12 13 14 rings 6 9 13 15 19 23 26 rings 36 1 0 1 0 0 0 0 1 3