60194062 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 59 60 61 62 63 16 8 8 8 8 8 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 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 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 32 32 32 2 3 7 25 21 60 18 31 32 11 12 13 15 18 16 19 40 11 12 13 14 33 34 35 36 37 38 16 17 16 21 39 19 24 20 28 22 23 41 42 43 26 45 46 27 44 47 30 48 49 50 51 29 54 55 29 52 53 31 56 57 58 31 59 61 62 63 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 15 8 21 16 39 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 51 52 53 54 55 56 57 58 59 60 61 62 63 2.1625 2.422 3.2349 -1.7184 -3.432 5.3283 1.0621 -1.8343 0.7292 0.3983 1.4045 0.429 -0.933 0.918 -1.4066 0.0425 2.1703 -3.0528 2.0265 -3.9278 -1.6907 -3.5724 -5.3939 3.4129 1.1258 -4.5114 -6.3314 3.0681 -5.9741 4.4616 4.2912 5.0912 1.1668 2.462 1.0769 -0.5426 -1.3931 -0.7767 -1.9197 0.3404 -3.8277 -0.9348 -2.6719 -5.6425 -3.6281 -2.5377 -5.582 3.5728 1.6899 0.2334 0.8641 -7.366 -6.2789 -4.3509 -4.2731 2.8694 -6.6209 -6.1667 5.417 -1.9074 6.0214 4.8645 4.3239 4.3963 5.4207 3.6775 -3.1506 1.8518 -3.1787 3.2618 0.2563 -2.3887 1.2565 2.2752 2.1372 1.2681 -0.1885 -1.1695 -1.2364 -0.696 0.6778 -2.0899 -0.3821 -1.7383 -0.5828 0.0178 -0.1449 5.0959 -1.5821 -0.9798 -2.9489 -1.1825 -0.9936 -2.3747 -4.5848 2.671 2.0017 1.7862 2.4175 2.2617 0.9997 -1.7733 -3.3211 -1.3258 -1.4408 -1.4102 0.0907 0.3768 -0.9278 1.0097 0.9281 5.8889 5.5175 4.3245 -0.6281 -1.9421 -2.5784 -1.6523 -4.0135 -1.9534 -0.255 -0.5601 -3.4917 -5.0706 -4.9506 -4.8683 0.3781 -0.6091 1.0297 -2.3615 -0.4038 0.9995 -0.2829 -0.9701 -0.4545 -0.7812 -1.3707 0.4946 -1.559 -0.5592 -1.0626 -0.7153 -0.133 -0.426 -0.0927 0.1692 -2.4518 1.6431 -0.0049 0.2438 1.6362 2.3142 0.6706 0.2783 2.1405 0.6181 0.6305 0.9918 -2.3633 -1.358 1.3051 0.9116 -1.5419 -2.6108 -0.3108 -0.492 -0.374 -3.1869 -2.8114 -1.071 2.1743 1.7514 0.4266 0.2563 2.1326 1.1697 2.3624 0.5879 0.1465 1.8842 3.3815 0.2797 2.5742 2.6937 0.9038 -3.2521 1.3046 -0.0154 1.7203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D0E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.173 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17616803336942644496 10190108 129 17471309808315804507 1100329 8 18270115854818498956 11763715 3 16123550380199652158 12633257 1 17203032015853334034 12788726 201 17542767729938767696 131258 43 18120398492413197942 13140716 1 18194400228095922180 133893 2 18049412002228831116 13540713 5 17915449721936155231 13583140 156 18334290968482102111 140371 6 17762344617163866005 14068700 675 16913080964244485287 14713325 29 17691962662262534226 14790565 3 17687751948923768316 14955137 171 18340215115367585478 15475509 84 18339939108190802049 15684970 41 18044064978636846218 15927050 60 17979642556560890230 17980427 23 18129675088752773681 18785283 64 18336265768263776208 19319366 153 18052547856694605437 20600515 1 17900275099962795957 20739085 24 17915199935048766895 21033648 29 17630305485923755779 21130935 74 18189632704089839867 21796203 349 18267047027291411074 23558518 356 17047393151618591293 23559900 14 17749395888568083391 23845131 108 17905328781763637187 244849 19 17822555193172731783 25147074 1 17844520218301564407 3178227 256 18264779933685000392 3380486 145 18196905852303565652 3418910 222 18189900808933213554 4408954 87 16836015906929310585 44802255 64 11095009697321446138 5104073 3 18192423083426252202 5252454 2 17913213349814243305 6679774 75 17752481225818193472 79837 15 17257643951372836792 9896288 288 17618214010662157330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.1 11.21 6.41 1.86 10.47 7.94 0.15 -10.46 -7.16 -11.26 -1.76 1.91 -0.69 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1318.25 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 20 10 13 18 5 3 6 15 2 4 14 19 16 17 7 9 11 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 1.33 10 0.16 11 0.31 12 0.31 13 0.3 14 -0.16 15 0.48 16 -0.33 18 0.57 19 -0.15 2 -0.65 20 0.06 21 0.28 24 -0.15 25 0.11 28 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.68 40 0.27 48 0.15 5 -0.57 56 0.15 59 0.15 6 -0.36 60 0.4 7 -0.75 8 -0.66 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 4 7 10 11 12 rings 5 9 14 16 17 19 rings 6 17 19 24 28 30 31 rings 6 20 22 23 26 27 29 rings 6 8 10 13 14 15 16 rings 32 1 1 0 0 0 0 0 1 1