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1.2666 -0.3041 1.3129 -0.3788 0.6814 -0.9663 0.7988 -0.893 -0.8425 -0.1603 -0.0765 -1.3609 0.8752 -1.444 0.6273 -1.692 -0.6564 -1.3944 -1.0371 1.4448 2.1383 -0.4338 1.0834 0.1993 -1.8536 0.1212 2.2811 2.1668 -0.8562 1.3896 -1.2992 1.2662 -1.7474 0.0242 -2.0139 1.0322 -2.3019 1.4249 -2.6913 -0.8496 2.9141 2.4058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C7DF100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17418373602047466573 10533779 47 10879999090118227885 11181472 205 18341614763943265417 11456790 92 9439411232790747790 11973864 48 18113911455270688371 12522641 33 18333449854903404387 12664476 115 9799693697006854635 13533116 47 18202278087423046971 13540713 5 17843135714540992080 13617811 41 18407761443552209124 13947947 74 18413108364139150984 14118638 360 18271808990723964577 14190465 44 14057011554144525721 15064986 266 18338242561780272009 15183329 4 17561078116910536193 15328684 2 16845021109097598699 15510794 2 18113618989493876379 16992787 43 18410576189113284689 18335252 98 18334859415935483913 19841028 212 18271524204512429075 20721686 124 18040150713569488226 20771845 140 16773791456263886454 20771845 171 18260552208902706558 21360442 67 18408041832023467426 21792934 111 10879993558337318139 23569943 247 18128251200153522835 4112364 45 15140969495462054278 4149490 64 18260546710817697002 57359948 33 17894911802285135686 6057620 51 18341898493476924864 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 683.64 32.66 3.35 1.61 56.06 4.67 0.19 -3.98 -9.21 -11.31 -0.52 1.22 -0.32 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1483.568 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 32 89 62 6 19 18 21 72 38 7 76 61 41 52 49 46 10 65 85 8 79 15 84 81 51 78 23 50 47 25 82 37 80 54 24 73 35 69 88 20 66 44 33 42 60 26 58 30 4 11 56 87 59 63 67 74 40 43 53 28 83 39 55 71 57 14 48 75 64 29 22 45 16 27 68 36 86 34 77 17 3 12 1 13 5 70 31 91 90 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.57 10 -0.14 11 -0.14 12 0.62 13 -0.14 14 -0.15 15 -0.15 16 0.16 17 0.16 18 0.03 19 -0.18 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.12 29 0.16 3 -0.66 30 0.16 31 0.1 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.55 60 0.4 7 -0.9 8 0.44 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 21 22 25 26 rings 6 28 31 32 33 34 35 rings 6 4 10 14 16 23 29 rings 6 5 11 15 17 24 30 rings 35 0 0 0 1 0 1 0 1 2