70536421 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 15 8 8 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 5 6 7 8 16 17 14 28 15 29 18 31 32 21 11 17 19 20 19 20 21 33 34 15 16 22 17 23 18 24 25 26 27 30 21 1 1 1 2 1 1 1 1 1 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 14 3 15 16 22 1 1 15 4 17 14 23 2 1 16 2 14 18 24 1 1 17 2 15 10 25 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 4.9253 0.7408 1.5756 -0.7825 3.4695 4.9074 5.9162 5.2808 -5.7879 -1.7181 -2.9594 -3.2897 -6.1554 1.1251 -0.3694 1.6723 -0.4586 3.0589 -1.9726 -3.8877 -5.2907 1.4105 -0.9674 1.6977 -0.4427 3.0392 3.7696 1.0978 -0.4068 -1.1877 5.6717 6.885 -7.1599 -5.8087 1.2788 0.1439 -3.3141 -2.1134 0.685 1.3233 0.0433 2.5719 -0.3212 0.2214 -0.1213 1.5996 1.4929 -2.1797 -1.9547 -0.8862 -0.4856 -0.5349 1.2676 0.7024 0.5812 -2.2804 -2.6283 -0.9138 -0.3776 -0.4018 -1.3275 -4.0851 -1.3946 1.8207 1.7169 0.182 1.4326 2.2351 -0.0191 -0.1022 0.4019 1.1617 0.3652 -1.6356 0.3079 0.6544 -0.9356 -0.173 -0.5496 0.756 0.4181 -0.3068 -0.1941 0.2794 -0.6094 -0.2299 0.6157 0.0069 -0.212 -1.3614 -0.8131 1.376 -1.701 -1.3165 0.023 0.0517 1.6962 1.1155 -2.108 0.2427 0.2895 1.0176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04344CE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.1838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 78.919 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260827090239415509 10670039 82 18338812117541562364 12236239 1 18201717323876952453 12390115 104 18267883824707342866 12760667 363 10087653601792992700 13533116 47 17458616758184085490 13631057 29 18269831077555601111 13685833 64 9583512131795486389 13955234 65 18263645061085061474 14251752 14 12391245876539809771 14251764 30 13614232720471469733 14528608 73 18343019986614998037 14767858 380 18270669978819563583 14787075 74 18342172272093111321 15342168 16 18187932815234657772 17834072 32 18338238288308924424 17980427 23 17458917053644670663 19784866 140 12823302273150649461 20403669 9 8502383243240554136 204376 136 18261114079690617374 20567600 254 18335133194035297166 21049683 118 18118660309924952570 21524375 3 18411698777458151206 21618674 25 18334296456996723219 22224240 67 18260265261625918875 22620623 9 16557610014451522919 23016692 55 8214142997374763426 23253445 4 14562535110938128540 23558518 356 17683243934243414952 23559900 14 17981599378057966331 25147074 1 18338778075214165806 2838139 119 18413383237508469276 3004659 81 11024110958468991904 335352 9 18411419510764342638 3472631 163 18266184005891541300 351380 3 9583522005804162444 4340502 62 17676492722390360979 474 4 18408606967592437764 474229 33 18410011052710481227 5104073 3 18261112963104889163 5207 217 18410007780298784247 59682541 35 18262809579151896731 59682541 52 16988290767998500636 59755656 520 18333444357102808798 67856867 119 18265890272328886267 7970288 3 9727641583358278644 8863177 126 11815027094246827477 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.14 13.54 2.54 0.9 1.98 1.35 -0.12 -10.17 -1.04 -2.01 0.54 -0.24 -0.07 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 754.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 42 103 47 77 59 28 111 78 81 73 92 85 112 93 56 67 52 31 84 107 104 7 19 98 83 71 45 102 6 57 76 105 41 72 16 82 96 30 106 74 87 97 86 50 108 109 70 48 9 101 94 100 38 3 34 54 46 110 61 60 89 13 69 17 75 91 63 18 29 66 10 21 88 51 64 79 65 43 36 44 15 8 95 80 2 55 68 40 22 99 33 53 32 58 26 27 90 11 39 24 5 4 62 49 20 23 25 12 35 14 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.51 10 0.31 11 -0.71 12 -0.57 13 -0.8 14 0.28 15 0.28 16 0.28 17 0.54 18 0.28 19 0.04 2 -0.56 20 0.43 21 0.72 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.5 32 0.5 33 0.37 34 0.37 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 -0.57 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 15 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 12 19 cation 3 11 12 20 cation 4 1 6 7 8 anion 5 10 11 12 19 20 rings 5 2 14 15 16 17 rings 21 4 4 0 0 0 0 0 1 2