46499303 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 17 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 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 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12 14 14 15 17 17 17 18 18 18 19 20 20 21 21 22 24 25 25 26 26 27 27 27 28 28 29 29 31 31 31 30 11 16 14 18 15 27 13 23 51 23 13 16 10 16 40 24 12 13 32 23 33 34 15 21 19 19 22 24 20 35 36 37 25 26 22 38 39 41 28 42 29 43 31 44 45 30 46 30 47 48 49 50 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 11 2 12 13 32 3 1 10 -1 9 24 41 17 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 -9.8746 6.1958 -4.0588 -2.309 5.9248 10.2663 9.5757 4.5406 3.5649 2.2975 6.9326 8.0019 5.766 -2.7236 -1.8454 4.6014 0.0069 -4.93 -0.4802 -6.164 -2.2364 -0.8711 9.337 1.4492 -6.2078 -7.2677 -2.076 -7.3552 -8.4152 -8.4589 -3.1867 7.3075 7.7202 8.1539 -4.4406 -5.195 0.1944 -2.907 -0.5059 3.761 1.7645 -5.3565 -7.2449 -1.1118 -2.0533 -7.3753 -9.2674 -3.0463 -4.1621 -3.2137 11.147 -1.9942 0.9876 1.0856 -1.0636 -2.7361 -0.2018 0.1527 -0.9111 1.2363 0.8575 -0.6533 -0.6365 -1.5457 1.2557 0.1776 0.3526 1.6313 1.4011 0.3653 0.5533 2.5217 2.7096 -0.1847 1.8298 -0.6918 1.0106 -2.104 -1.4795 0.223 -1.0221 -3.1269 -0.9998 -0.0029 -1.6528 1.2273 2.4644 -0.4815 3.3729 3.7021 2.2069 2.8593 -1.0547 1.978 -2.5762 -1.7051 -2.4471 0.592 -3.9343 -2.6646 -3.5582 0.0883 -0.0159 -0.6547 0.6682 0.8854 0.1957 1.0843 -1.0553 -0.0337 -0.3561 -0.1103 -0.447 0.63 -0.0614 0.4589 0.5681 -0.3084 0.0271 -0.4163 0.3521 -0.316 0.1339 -0.0819 0.0944 -0.2013 -0.9433 0.4041 -0.0621 -0.8505 0.4968 -0.1305 0.0456 -1.4158 1.4795 1.0152 -1.3844 -0.3689 0.4494 0.0538 -0.3325 -0.5858 -0.4561 -1.5126 0.8987 0.1551 -1.084 -1.3453 1.0616 -0.6784 -0.124 1.0519 0.7641 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C585E700000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.9739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.995 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18334295366349368973 10119406 146 18260835891139803259 10162869 55 18113901568324648484 106641 1 17561079207763982408 12498461 61 18412257333755208266 12643181 29 18333732437617641691 14279260 333 18343301462462257247 15183329 4 18333726931975723235 15849732 13 17458065976010163373 16067689 302 18271247127825030839 16628084 112 18189046500234002163 1818759 1 18131355198006443532 19841028 212 18337952264972884434 20721686 56 18336552633862507763 21130935 74 18056762031898357442 21267235 1 18410856582022312177 232437 2 18410856547709695782 23524908 199 12685082663067361144 23559900 14 18269269226264696033 306946 40 14490478634309278948 335352 9 18335704961361417901 3383291 50 18412263943667808859 444769 64 18412549834276821787 54039377 194 18411138070115728271 5758199 1 10519988162689089149 59682541 35 17561078103772582580 6138700 20 18410293610614828565 67123 10 18413108360086808836 9953998 17 14764624227221639997 9962374 69 18409444821565796956 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.4 34.86 2.69 0.83 31.5 0.62 0.02 15.56 0.71 -2.3 0 0.18 0.03 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.268 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.4 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 4 31 67 69 53 60 58 86 63 64 43 29 90 59 68 12 88 10 45 91 57 89 17 48 8 75 79 27 46 94 85 13 71 87 73 80 56 7 55 83 74 26 42 38 62 76 21 6 81 82 36 32 77 61 70 78 66 20 23 51 92 16 50 72 93 2 25 34 41 11 54 84 18 28 47 39 65 15 5 40 1 22 49 24 44 37 3 35 9 19 52 33 14 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.49 11 0.29 12 0.06 13 0.72 14 0.08 15 0.08 16 0.64 17 0.09 18 0.42 19 -0.15 2 -0.37 20 -0.14 21 -0.15 22 -0.15 23 0.66 24 0.3 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.18 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.4 41 0.06 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 51 0.5 6 -0.65 7 -0.57 8 -0.66 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 6 7 23 anion 5 2 8 11 13 16 rings 6 14 15 17 19 21 22 rings 6 20 25 26 28 29 30 rings 31 1 0 1 1 1 0 0 1 5