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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 5 6 11 17 1 1 5 4 9 8 19 2 1 6 4 16 13 34 2 1 7 10 18 12 24 2 1 12 7 20 15 39 2 1 16 6 25 28 44 1 1 22 1 23 15 55 2 1 30 29 75 31 32 33 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 7.5063 1.3228 -8.9183 -0.9067 -0.3154 -2.4282 3.4471 1.2029 -1.1643 1.8981 -0.372 4.0369 -2.5728 1.1698 5.6009 -3.3451 -0.5337 4.0399 -0.589 3.4374 1.9307 6.0828 5.5612 3.7375 -4.8372 5.9409 6.3904 -3.1026 -5.2946 -6.7358 -7.2229 -8.6832 -6.2837 -2.6838 -1.2183 -0.7619 -0.7413 -0.6838 3.637 -2.9544 -3.2587 1.4832 1.4953 -3.1425 -1.0143 -0.8297 0.5405 3.6449 3.7337 -0.1896 -0.1114 -1.6534 3.7762 3.7114 5.7464 6.0037 5.8993 3.3374 3.2782 4.799 -5.4464 -5.0303 7.0006 5.3582 5.7465 5.9784 6.4252 7.4341 -2.2423 -3.9502 -2.9877 7.824 -4.6803 -5.2015 -7.4523 -9.3212 -8.9819 -5.275 -6.2197 -6.6555 -8.6828 -0.1667 2.6774 1.8587 -0.8944 0.54 -0.621 -0.694 0.4916 1.3515 -0.598 -1.8323 0.7541 0.7188 -1.8411 0.8866 -1.7084 -1.4931 -1.5468 1.1396 1.65 1.6826 -0.0892 -1.51 -1.3954 -1.3283 2.332 0.6708 -3.0221 -1.0033 -0.5759 0.6785 1.0352 1.8527 -0.4552 2.4185 1.2752 -1.5367 -2.8696 1.1399 0.592 1.3843 -2.0325 -2.7048 -1.8857 -0.96 -2.5432 -1.466 -1.1936 -2.5961 2.1602 0.5652 1.2142 2.6825 1.3351 0.2836 -1.9854 -2.122 -0.8401 -2.3908 -1.5552 -2.1485 -0.4683 2.4234 2.6127 3.0718 1.2572 -0.3736 0.9897 -3.5645 -3.7043 -2.8765 -0.6563 -0.2355 -1.8899 -1.3935 0.1489 1.5857 1.5895 2.3695 2.5652 1.3451 -1.4542 1.2691 -1.715 0.468 0.2197 0.4153 0.0023 0.3298 1.2242 -0.0893 -0.6136 -0.1176 1.1712 -0.6265 -0.2783 0.9628 1.8636 -1.1494 -1.1937 0.9692 0.8745 -1.3919 -1.2166 1.3505 0.8722 -0.743 1.03 0.2118 -0.5526 -0.5746 -0.5179 -0.5808 -0.4194 -0.6362 0.9809 2.2414 -1.6028 -0.4883 -1.0723 2.1904 0.6417 -1.6592 -0.0333 2.0261 2.6902 1.9459 2.0663 -2.1119 -1.0533 -1.2589 -1.9948 -1.4342 0.8394 1.9798 -2.3677 -0.3341 -2.063 2.2052 1.3847 1.5305 1.275 1.526 -1.0086 -1.6273 0.0398 1.8567 1.3394 0.9176 0.6079 0.3521 -0.867 -0.6771 -1.0272 -1.1911 -0.6427 -0.659 0.3168 -0.1071 -1.3824 0.3257 -2.5067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4A46700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.3433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18410294756564468829 10835480 77 18412545452613692161 10906281 52 18272384048817778339 11135609 187 18270681008190525776 11135926 11 17346325899572994615 11796584 16 18334295413246116314 12011746 2 18341619243303270514 12838862 33 18060129977827323160 13692114 37 12391505390901091005 13782708 43 11383849159247710997 13811026 1 18413388752241092171 14028597 1 14056991711680396965 14251764 18 14923948972692680275 14294032 229 17604145904912388205 15064981 113 17203042981796339165 15082195 135 18340212980880323416 15142383 8 18113616785415926576 15183329 4 18343018874919847985 15276724 80 17530676594173946917 21033648 29 18336254755830187041 21267235 1 18129680668332294974 21279426 13 18413388752810681051 21424621 283 17603866676920224275 21792934 111 18271796901139670986 221357 26 18201726154445809408 23559900 14 18200594829436064273 23576562 1 18268425914384468325 249057 3 18343582958549385101 3009799 131 18413108364312990075 335352 9 18272092698961888503 350125 39 18342745160252994904 3633792 109 18060422404458786243 4073 2 18114183085739608651 4144715 1 17825394235248562065 5104073 3 18131361778545571130 58260988 393 15068610565806151669 59755656 215 18411982451194067975 6009941 240 17749113309458100619 6086070 43 18059289963591058649 6328613 192 18334016116286978437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.52 20.97 2.54 1.45 25.47 0.08 0.07 -7.99 -9.94 0.7 0.12 -0.48 -0.03 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1388.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 4 7 6 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 -0.28 14 0.14 2 -0.57 20 0.06 21 0.49 22 0.28 29 0.14 3 -0.68 30 -0.29 31 -0.28 32 0.42 33 0.14 5 0.14 7 0.14 72 0.4 75 0.15 8 -0.12 81 0.4 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 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 33 hydrophobe 3 15 26 27 hydrophobe 4 16 25 29 30 hydrophobe 5 4 5 6 9 13 rings 6 4 5 8 10 11 14 rings 6 7 12 15 18 22 23 rings 6 7 8 10 12 20 21 rings 33 7 7 0 1 1 0 0 1 5