68979402 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 14 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 26 27 28 28 28 11 25 28 19 8 11 33 14 44 45 9 10 11 12 13 15 14 17 12 29 13 30 31 32 20 18 34 19 21 22 23 35 19 36 24 37 26 38 27 39 24 40 41 26 27 42 43 46 47 48 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 15 7 34 18 19 36 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 3.7706 -8.7058 -4.1518 4.7075 6.6055 2.3109 -0.2521 6.0988 2.1036 1.2367 3.6464 0.8221 -0.0446 7.0262 -1.5887 -5.2786 6.5365 -2.7393 -4.0538 8.3914 -5.258 -6.4509 7.9017 8.829 -7.582 -6.4096 -7.6026 -9.8692 2.899 1.3779 0.6774 -0.8455 4.4733 -1.6297 5.8891 -2.7318 9.1252 -4.379 -6.4837 8.2441 9.892 -6.3905 -8.478 7.3012 5.6312 -10.6669 -9.7149 -10.2111 -2.0576 -1.7795 2.6192 0.0743 2.1687 -0.2585 0.8374 -0.192 1.0702 -1.0393 -0.8311 1.618 -0.4913 0.8332 1.408 0.5617 -1.5036 0.6981 1.3974 0.5467 -0.718 1.0547 -1.7902 -0.765 -1.0116 -1.5047 0.2681 -1.2134 1.7057 -2.0738 2.6525 -1.1304 1.0434 2.4945 -2.3536 -0.3803 1.3357 -1.1268 2.0478 -2.8109 -0.9882 -2.4977 0.7122 2.8922 2.4288 -1.9597 -1.015 -0.3253 -0.3123 0.0569 0.1516 -0.0231 0.3569 -0.1024 0.0107 -0.0173 -0.473 0.3247 -0.1643 -0.4165 0.3813 0.1685 0.0695 0.1112 -0.2007 0.0871 0.1293 0.1708 0.666 -0.4617 -0.1983 -0.0126 0.0746 0.6477 -0.48 -0.5447 -0.8507 0.6269 -0.7189 0.7414 0.1556 0.1055 -0.3571 -0.0023 0.3144 1.1549 -0.9024 -0.3424 -0.011 1.0885 -0.9415 0.4865 0.3373 -0.4708 -1.6107 -0.0023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C8ACA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.4078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17976819792389986192 10162869 55 18040155128620943772 10299344 5 17704070698486100294 10391435 84 18261108629825674619 106641 1 17775565351176313592 11135609 99 18338518651047478335 11211813 128 18201722842541059150 11315181 36 18272090479550778793 12082328 90 18271242725329947837 12643181 29 18113339748064080011 13692114 37 18113613474909551594 13885169 127 18334575711971343797 13947934 56 18410576159608410365 14150022 121 16701750354636586257 14202775 3 18270686368774539422 14251764 46 17132115745160363310 14856354 85 15769770269375030997 14918687 75 17131542951764561431 150020 25 18335417963067437393 15131766 46 15360542057786682102 15183329 4 15647054858534583968 15461852 350 18187368713844969997 15510794 2 18272371945404545103 15690457 1 18411698789857652519 15728490 51 18343581862995498007 15840311 113 18260831536127212004 15849732 13 18408604760195376486 18335252 98 18201441367464095462 18608769 82 18413669127695735871 18681886 176 18408036330032782753 20105231 36 17918000443416704446 21049683 271 18272088322565287936 21130935 74 18198061383501500106 21267235 1 18411702088951704933 21315763 28 18411419475872087840 21365058 27 16200432468251620015 22224240 67 18261110764666786098 232437 2 18412263939398831735 23559900 14 18335697278762768897 23569917 315 18270689667114230870 24771293 8 18260838072846124140 249057 3 15791738524313494875 3004659 81 18040712589780428729 3178227 256 16415478259689763090 335352 9 18187652405953038262 335507 130 17988923375186309884 34797466 226 17346885555212471148 3711267 37 9439407973402050415 4325135 7 18409729560226607126 4625314 4 18408885126759632284 54039377 194 18412544345408876847 59682541 35 18131628997966409714 5969126 39 16805600343954204757 636775 8 16878233056774911035 67123 10 18411136943710637836 9962374 69 17703217521077290149 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 33.21 2.05 0.7 8.39 0.26 0 -12.32 1.53 0.28 -0.01 0.31 -0.03 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1190.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 72 9 36 14 46 24 70 44 73 2 68 23 34 3 62 55 22 51 20 45 30 58 63 8 52 37 74 42 39 28 29 41 18 25 50 7 6 47 48 65 19 61 57 53 67 21 60 59 71 31 17 32 26 49 66 10 13 54 5 27 64 35 12 11 38 4 69 56 40 16 43 15 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 0.1 15 -0.18 16 0.09 17 -0.15 18 -0.14 19 0.47 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.09 7 0.03 8 0.12 9 -0.15 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 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 16 21 22 25 26 27 rings 6 6 7 9 10 12 13 rings 6 8 14 17 20 23 24 rings 28 0 0 0 1 0 1 0 1 2