634060 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 27 28 28 29 29 30 13 17 18 24 8 10 11 9 14 18 12 24 37 9 31 32 33 34 12 13 14 35 17 15 36 16 19 17 20 21 22 38 23 39 25 26 23 40 41 27 28 42 29 43 46 47 48 30 44 30 45 49 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 1.5329 4.3087 -4.4723 1.9712 0.1591 -2.6414 1.6481 -0.3027 -1.6898 1.4986 -0.805 2.2162 2.1658 -2.1263 3.6096 4.3367 3.6728 -4.0085 4.2535 5.7079 -4.984 5.6194 6.3456 1.5634 -5.3588 -5.5238 0.8602 -6.2824 -6.4476 -6.8269 -0.3523 0.3978 -2.0919 -1.6178 -0.41 -2.8143 1.0246 3.7099 6.2959 6.1167 7.409 -4.94 -5.2343 -6.5777 -6.8715 1.1693 -0.2203 1.1115 -7.5461 2.2652 -1.748 -0.8085 -3.2583 0.006 -0.2417 -2.1435 -0.3257 -0.9731 0.051 0.398 -0.9453 1.34 0.3256 1.4847 0.4409 -0.8258 -0.3071 2.6849 0.5928 0.2784 2.8342 1.7895 -3.2207 1.6112 -0.5059 -4.397 2.1655 0.0484 1.3841 0.5979 -1.002 -1.0654 -1.9886 0.8099 0.7111 -2.1316 3.515 -0.2075 3.7657 1.9066 2.2279 -1.5475 3.2055 -0.5599 -5.3171 -4.2685 -4.4817 1.8157 -0.8939 1.2801 -2.1063 -1.1729 -0.3153 -0.7665 0.8491 -1.6732 -1.6233 -0.0383 0.6012 0.5077 -0.3945 0.3912 -0.1343 0.4329 0.7814 -1.0818 -0.4615 0.6743 -0.1456 -0.2199 0.3472 -0.0142 -0.2833 0.869 0.6112 0.6028 1.755 1.6218 -2.2638 -2.1774 -2.6382 -1.2122 1.5244 1.1321 1.6529 -0.9049 1.1156 -0.4743 0.5348 -1.0741 0.9807 0.4993 2.5486 0.1076 0.5034 1.6725 2.3117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009ACCC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.1742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17832702367074993754 10554248 39 17773307930126586685 10674148 151 18060143163704164420 10906281 52 18335991929875671508 11135926 11 18409439285147048998 11421498 54 18202283576148522065 1200032 147 17345775022455851643 12035758 1 16950279645803658104 12166972 35 10953460738871538239 12236239 1 18201996659865140468 12539765 74 17988652943214569844 12596602 18 18334297557109634233 12788726 201 17274548629048838897 13631057 29 18056752359685326495 13782708 43 15574980737895193664 14790565 3 18338794632259753356 14849402 71 18190466149760021852 15183329 4 18059852891822321013 15238133 3 17704064097232090818 15475509 35 15936956441754754264 1577012 14 18201435913330396164 17913733 40 18409458006962038715 19319366 153 18343579625132978874 19377110 9 18341331171810700671 20511986 3 17917698081502063185 20739085 24 18187647981546386540 21033648 29 18268705190196083192 21421861 104 18268144266849780042 21424621 283 18200590427606814792 21623969 137 18040719181600426713 22122407 14 18341344378376921745 2303208 19 16515397439483524033 23081809 10 18202273719414874437 24771293 8 18197768007418955640 25222932 49 16515678991637686907 312425 54 17385729071880997545 3178227 256 18261107427614769842 335352 9 18334568084826441644 3411729 13 18343306933353806599 3663271 9 18335143103052552185 38695281 34 18410569613033363382 397830 11 18114471110920811993 4093350 32 18060140930041393878 4144715 1 18189348879333280121 4340502 62 18334019401504300370 5104073 3 18186795919778981875 5758199 1 18411136982851082056 7226269 152 17131837573277598665 8272917 22 18411700950321212990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 16.88 3.53 1.43 15.19 3.31 -0.28 -12.62 5.95 -4.16 0.13 1.75 0.33 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 12 8 6 7 9 2 5 11 3 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.11 11 -0.05 12 0.12 13 0.47 14 -0.04 15 0.09 16 0.09 17 0.47 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 6 -0.47 7 -0.54 8 0.37 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 10 12 13 15 16 17 rings 6 15 16 19 20 22 23 rings 6 21 25 26 28 29 30 rings 6 5 6 8 9 11 14 rings 30 0 0 0 0 0 0 0 1 4