7427 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 12 13 12 20 13 21 14 38 15 39 16 40 17 41 18 42 19 43 22 44 23 45 14 24 15 25 16 26 17 27 18 28 19 29 20 30 21 31 22 32 23 33 34 35 36 37 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 2 14 24 1 1 13 1 3 15 25 1 1 14 4 12 16 26 1 1 15 5 13 17 27 1 1 16 6 18 14 28 2 1 17 7 19 15 29 2 1 18 8 16 20 30 1 1 19 9 17 21 31 1 1 20 2 18 22 32 1 1 21 3 19 23 33 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 34 35 36 37 38 39 40 41 42 43 44 45 0 1.6357 -1.6357 0.9568 -0.9568 3.7799 -3.7798 4.4455 -4.4455 2.3351 -2.3352 0.8461 -0.8461 1.7369 -1.7369 2.8395 -2.8396 3.5809 -3.5808 2.5989 -2.5989 3.3065 -3.3065 0.2085 -0.2087 2.2028 -2.2028 2.4291 -2.4291 4.207 -4.207 2.0701 -2.0702 3.8216 4.0321 -3.8116 -4.0359 0.4957 -0.4957 4.3946 -4.3945 5.1421 -5.1422 1.6976 -2.8058 0 -0.0523 0.0523 -2.4452 2.4452 -1.8878 1.8878 0.7947 -0.7946 2.3158 -2.3158 -0.8196 0.8196 -1.7413 1.7413 -0.9637 0.9637 -0.0542 0.0542 0.7846 -0.7846 1.5817 -1.5817 -1.476 1.4761 -2.4901 2.4902 -0.3915 0.3914 -0.6632 0.6633 1.4994 -1.4995 0.9226 2.2842 -0.9128 -2.2791 -1.7866 1.7866 -1.3841 1.3841 0.2392 -0.2391 1.6795 -2.8124 0.4587 -1.2565 -1.2565 1.449 1.449 1.7575 1.7575 0.9743 0.9743 -2.4208 -2.4207 -0.3455 -0.3455 0.4891 0.4891 1.205 1.205 0.2232 0.2231 -0.606 -0.6059 -1.6985 -1.6985 -0.9485 -0.9483 -0.1634 -0.1634 2.0461 2.0461 -0.4416 -0.4416 0.0383 0.0384 -2.4052 -1.2788 -2.4033 -1.2756 1.9964 1.9964 2.3171 2.317 1.3624 1.3623 -2.7873 -3.1118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.9164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15936418831570249560 11578080 2 18050812711387380013 11640471 11 18411706452079302012 12173636 292 17702112365683625857 12236239 1 18410573989446418613 12553582 1 17916585478998663751 12788726 201 18272373135427523143 13009979 54 18266458711877824394 13134695 92 17240750754133783422 13224815 77 18410856551049855219 13538477 17 18272651199424233933 13965767 371 17909277883690924024 14251764 3 15719386256742861386 14787075 74 17909528886201327144 15375462 189 18411136982782230759 16752209 62 17917430896134533349 16945 1 17775284958990271557 17349148 13 18187353355442904522 1813 80 17972041340921465910 19050596 39 18338798905498739337 192875 21 18041267851041030268 200 152 18260817190324162279 20600515 1 15619122976880603215 20645477 70 17240195556174325038 21639500 275 17749107837469032476 21756936 100 18047219559275127076 22112679 90 18342737420658532965 23557571 272 16988844998952012864 23559900 14 17555753009934548101 23598288 3 18268986501710256677 23598291 2 18264498290607719220 31174 14 17096104522968479844 312423 11 18409455768988885742 34934 24 18343862204295852193 474 4 18114471123251981448 59755656 520 17898596386367651868 6049 1 15769784584104843900 633830 44 18189637053925845996 7097593 13 17978790108210167979 7615 1 18410287016916928405 77492 1 18410573989446418702 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 7.93 2.47 2.07 0 0 0.74 0 -1.33 0 -0.01 0 0 -3.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 836.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 6 38 47 33 26 2 46 10 32 16 15 13 25 18 9 40 27 43 31 24 48 19 41 8 49 45 37 20 35 30 7 36 44 28 29 21 11 4 42 50 22 34 5 14 17 12 23 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.68 11 -0.68 12 0.56 13 0.56 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 12 14 16 18 20 rings 6 3 13 15 17 19 21 rings 23 10 10 0 0 0 0 0 1 1