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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -0.9888 -0.8325 4.0623 5.4681 2.2164 -4.359 4.3024 -4.9128 -5.4119 1.2255 -1.4685 0.8108 -0.0027 -0.3227 -2.5694 0.3457 -3.698 3.5898 -4.4877 -5.1599 5.7024 -5.543 6.258 6.529 -4.7739 -6.6859 7.6405 7.9115 8.4671 -5.1477 -7.0597 -6.2906 5.1852 1.6793 -1.8711 1.6658 0.4852 -0.4633 -0.6736 0.0684 -2.9584 -2.1634 1.0877 0.7226 1.8982 -3.3589 -4.5009 -0.5896 -4.1074 3.7568 6.1801 -3.8715 -7.3025 8.0806 8.5565 9.5435 -4.5476 -7.95 -6.5815 4.5132 6.1063 4.6915 2.1587 0.3589 1.9294 -2.9618 0.5395 1.8135 -0.4033 1.8889 0.6903 1.582 2.5205 2.066 1.1192 3.0803 3.5558 0.7845 3.0178 0.7952 0.568 -0.1302 -0.5748 -1.5033 -1.851 0.5486 -2.4006 -1.9477 -2.0039 0.3957 -0.8806 -3.7424 -3.2894 -4.1867 -3.5371 2.4364 1.626 2.5122 1.213 0.2353 3.3441 3.9944 3.8685 4.4487 -0.017 1.6685 -0.4205 2.7092 3.7546 0.1562 0.3124 -1.2613 1.569 -2.0896 -1.2655 -2.995 1.2696 -0.9996 -4.4419 -3.6356 -5.2314 -4.3865 -3.8983 -2.8122 -0.963 -3.0289 0.0679 0.353 -0.011 -0.1082 0.1732 1.1128 1.3941 -0.1209 0.3345 1.2711 -0.9215 1.1766 0.1504 -2.3692 -0.7285 0.0772 -0.6416 0.3298 0.2794 0.2527 0.3683 0.297 -0.4883 0.9173 0.4745 0.4033 0.4921 -0.5646 0.8412 0.1001 -0.9208 -0.6412 0.8259 1.7931 1.8811 -0.4592 2.1805 0.7119 1.1266 -0.3411 -2.4309 -2.8944 0.0807 -1.7225 -0.8397 -3.9484 -1.6211 0.1704 0.2331 -1.0089 1.4978 0.5448 0.4172 0.575 -1.1393 1.3581 0.0411 -0.7711 -1.3891 -1.5757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CDD800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.8121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18261672666337763538 10391435 84 18337377292856894560 11103572 155 18266456512665320446 11135609 201 9943538431793486765 11497681 19 18259986007084367260 117089 54 18337675329570792723 11761917 116 18338803437058897790 11801155 225 18263358084097677923 12522641 126 18115874182063415076 12522641 68 17029072616240697853 12643181 29 18409727344957529073 13383668 262 18268735920897706622 1361 4 18411137996563662162 13782708 43 18259980453665324992 13947947 140 18272660090729781891 14178184 131 18130220557905269127 14211702 104 18342462487291456598 14344974 204 18341614844962218215 15183329 4 17022617585484348746 15352257 5 18411136901315008866 15467298 65 18044365042084593674 16994733 274 10519984851205344540 18608769 82 18412259520056592138 19438510 23 11599734982302086173 19611394 137 18272932709288405376 208703 8 18335978792024952763 21792965 2 18194393391105306978 23569914 152 11821481111553554184 24983565 74 17971460815999430226 4144715 1 18055920896750150608 437795 163 18409168822935937970 44426695 248 16128086870691539031 5718773 13 18338234976904807851 68570916 9 18408328787278357412 999808 66 18202279169992402804 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 24.72 5.19 1.39 25.31 2.58 0.92 25.75 -6.8 -7.43 -0.27 -0.75 -0.41 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 61 113 69 109 122 30 114 100 91 121 102 123 97 25 66 10 93 77 72 98 104 120 62 81 53 126 44 96 76 112 20 111 103 106 79 85 33 34 12 46 83 71 43 36 57 117 125 75 63 29 94 95 90 86 23 47 116 87 18 8 13 65 115 31 78 9 51 37 101 67 28 38 6 24 17 108 5 21 14 50 124 40 55 110 88 54 39 27 99 49 80 35 58 107 60 89 4 73 15 32 19 64 84 118 7 119 92 74 82 68 22 45 2 16 26 70 3 52 59 48 41 56 42 105 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3