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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -4.6465 2.8099 0.8278 -4.349 7.1497 1.51 -0.991 -3.5915 4.6452 -0.149 0.5914 1.0037 -0.2643 -1.5272 -2.5018 -2.4139 -2.0067 2.5128 -3.3176 -3.3314 -0.3328 -1.4865 3.245 -4.1287 -1.1105 -2.288 -3.5898 4.8529 5.5241 -0.2726 6.3228 6.9779 -5.6743 1.0944 0.0436 0.7112 1.6977 -0.8354 0.724 -2.7179 -4.4634 -3.029 -3.3346 -0.4731 2.8369 3.1263 -5.13 -1.3709 -2.0262 -1.8803 -5.2121 4.2521 4.5613 5.2571 5.4183 0.011 -0.8353 0.6451 6.6325 6.4902 7.6282 7.3095 -6.2851 -5.6734 -6.1342 3.1092 -2.2915 4.2166 -4.5687 -0.1552 -0.6398 2.8218 0.2407 -1.3536 0.5976 -0.2715 0.3062 2.064 0.0559 0.9569 2.4463 -1.2574 -1.5692 -1.1103 3.0658 3.8734 -2.5618 -1.6563 -2.2017 4.6095 -3.6609 -3.4817 0.0967 -1.9083 5.7282 0.3886 -1.5697 -4.3198 0.2705 -1.1143 -0.1515 1.1313 2.1445 2.4983 2.7966 0.6379 4.0951 2.4977 -2.7333 -1.0219 -2.6955 -1.9967 3.9136 5.022 -4.6636 3.5115 0.5181 0.5981 -1.496 -2.9981 6.4516 6.2667 5.3496 -0.0167 1.4702 -1.9306 -2.0422 -3.831 -3.7678 -5.2931 0.6071 1.8103 -0.0864 -0.7836 -0.7901 0.8862 0.3206 -0.3462 -0.163 0.9048 1.9458 -0.0885 1.3609 0.4196 0.0637 0.075 0.1944 0.8602 -0.2796 1.128 -0.3268 0.3216 -0.4519 -0.6135 -1.3892 -0.0095 -0.4677 -0.0494 -1.2019 -1.9582 0.2395 -0.8849 -1.2474 2.7537 2.3738 -1.038 -0.275 2.2937 1.5454 -0.9158 -0.6686 1.3493 2.0648 0.6703 -1.243 -0.7857 -0.9715 -2.1932 -0.9543 0.094 1.288 0.7639 -0.9817 -2.1838 -1.2498 -1.1859 -2.7278 -2.4215 1.2105 0.2636 -1.6882 0.0478 -0.4807 -2.1935 -1.4476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C8E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.2303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.308 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17833834872039533524 10411042 1 18197779006460734087 10940486 97 18411421730740480933 11045515 52 18408605876866124760 11315621 246 18341055125440660870 11488393 25 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17972296448655583645 23559900 14 18270671094946609699 23576562 1 18261946462608391293 24771750 20 17180815575928074534 255183 313 18126588750965929097 255183 451 18126281089531981591 4280585 95 18338225072351384082 4394409 98 16825328615052142470 497634 4 17917439683500549056 57527306 92 17314243163428141837 6700243 42 17771943573112951894 6898599 12 18263362495307768988 70251023 43 18123189271434730755 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 629.85 12.77 7.33 1.37 22.92 6.82 0.09 -13.36 -4.48 -9.99 -3.69 0.19 0.55 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1356.13 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 37 18 34 50 60 61 56 17 31 9 48 52 38 59 51 16 6 13 29 49 1 47 33 8 32 53 62 43 21 5 54 41 14 27 3 42 35 28 40 39 12 55 45 58 23 44 63 15 24 36 30 57 7 10 22 46 19 26 25 20 11 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.68 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.57 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.33 24 -0.15 25 0.06 26 -0.15 27 0.08 28 0.27 29 0.27 3 -0.57 31 0.28 32 0.28 33 0.28 4 -0.36 41 0.27 44 0.15 47 0.15 5 -0.56 50 0.15 51 0.4 6 -0.51 7 -0.66 8 0.03 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 cation 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 26 27 rings 6 5 9 28 29 31 32 rings 6 7 10 13 14 15 16 rings 33 1 1 0 0 0 0 0 1 1