9614707 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 17 8 7 7 7 7 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 22 23 23 24 24 25 13 15 4 21 22 48 6 22 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 16 17 19 43 20 44 19 20 21 45 46 47 23 24 49 25 50 1 1 1 1 2 1 1 1 2 2 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 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 3 -1 4 21 47 18 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 -8.8676 2.5599 -3.6641 -4.9506 -7.1609 -8.0615 6.9852 7.8338 5.5131 9.2894 4.71 10.0705 3.2523 11.508 1.2253 0.624 0.4681 -1.4917 -0.7344 -0.8904 -2.9083 -5.8793 -5.4317 -6.348 -7.6513 7.0518 7.4085 7.382 7.8048 5.4391 5.0895 9.7631 9.3183 5.1469 4.7642 10.066 9.5865 3.1831 2.8382 12.0315 12.0482 11.5466 1.2092 0.8911 -1.1886 -1.4571 -3.3289 -5.2841 -4.4047 -6.0394 3.2868 -1.9312 -0.7219 -0.8509 0.0065 0.9939 0.1164 1.391 0.3718 1.1456 -0.9281 2.4582 -0.6912 2.2256 -1.8839 -2.9552 -0.7653 -1.7892 -2.9078 -0.7181 -1.7405 0.1692 1.3009 2.3055 2.1118 -0.3751 -0.5809 2.103 1.8621 0.8444 1.0739 0.473 0.6431 -1.6515 -1.3981 2.9528 3.1387 -0.2771 0.0293 1.5722 3.1763 1.7628 -3.829 0.077 -3.7503 0.1631 -2.6194 -1.6797 1.4423 3.2117 -0.4197 -0.7304 0.2287 0.6069 0.7391 0.4868 -0.0859 -0.0612 -0.4173 0.342 -0.4055 0.4205 -0.7743 0.8578 -0.4213 0.2395 -0.7693 0.2042 0.5522 -0.4566 0.5297 0.3477 -0.3037 -0.5607 -0.1491 0.8928 -0.8194 0.6409 -1.0515 -1.4041 0.3108 -0.383 1.3165 -1.1053 0.5845 -0.5578 1.1307 -1.7869 -0.0569 0.1526 0.9055 1.8491 0.5128 -1.3086 1.0671 -0.7454 1.0534 1.0848 -0.6231 -1.0711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092B57300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.1932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040721342317226891 10280341 67 18041839494546797093 10429389 143 18341895181766683808 11463208 3 8646767802748745944 12838862 33 17749385924555511941 13668630 136 10231750068227607559 13673619 4 11241968196486241942 14251920 17 18413388740395420301 15350500 55 18343021108302822422 155225 1 18273497888129256680 1768 4 18342468028194719363 1818759 1 10809338937142034800 195137 95 18408602565709901708 20721686 146 18341896312429526172 21362267 313 18410285945063946776 21585481 151 8286198353656004965 21781055 127 17603877698386892518 23523787 8 16128648639524263622 23523788 1 12829485896470299274 24771293 8 18335138708599381975 2835820 83 9367338245865097045 306946 40 17417805180975935752 437795 150 13757779473620416429 465052 167 8574418829644582683 4760202 170 16271640214082213984 5283384 27 18202284710589716638 5372103 7 18202565068642659524 54039377 194 9223230754438434656 54728670 133 15285900452314758639 5719381 82 8574716797912764792 57828716 42 18339640153678339335 58260988 521 12251898196852112066 636775 72 18410294717878186089 636775 8 9367353643675482256 9995097 26 9223229651085584822 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.56 37.4 3.6 0.84 57.11 0.4 -0.01 51.1 6.85 -2.2 0.18 0.18 -0.02 2.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.774 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 46 24 51 48 58 26 28 53 25 49 19 47 41 55 4 56 50 12 54 35 23 32 43 30 52 44 11 13 33 57 10 29 18 21 45 42 38 5 39 2 15 37 6 22 31 14 3 8 17 36 20 9 16 34 27 40 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.18 13 0.28 15 0.08 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 0.3 22 0.41 23 -0.15 24 -0.15 25 0.49 3 -0.49 4 -0.46 43 0.15 44 0.15 45 0.15 46 0.15 47 0.06 48 0.4 49 0.15 5 -0.31 50 0.15 6 -0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 3 4 5 22 cation 3 7 9 11 hydrophobe 3 8 10 12 hydrophobe 6 15 16 17 18 19 20 rings 6 5 6 22 23 24 25 rings 25 0 0 0 1 1 0 0 1 2