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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 2.665 0.3401 0.7389 0.8901 -1.8478 2.4584 -3.0436 2.3127 3.9384 0.0792 -0.9221 1.5494 1.4312 -1.0518 0.1748 0.3108 -2.2888 2.5524 1.2942 -1.8371 -2.8907 2.2006 -2.6709 1.5956 -3.2805 -3.6984 -3.2434 4.3324 4.8305 1.3854 -4.2668 -4.038 -0.6138 1.8831 -1.6644 -0.1611 0.1944 -2.1198 2.4732 -3.5866 -2.8446 -4.1922 2.5692 0.6443 0.0649 -3.8884 0.9036 3.8674 4.1247 5.4092 4.6845 4.7378 5.8783 -4.8871 -4.4813 -2.3827 -0.662 -0.1952 -0.959 -2.0836 -2.7709 1.4331 0.469 1.6278 2.3692 3.8108 -0.6381 3.3719 -2.1051 -1.3131 -0.7057 -1.5338 -1.3896 -1.4361 -2.0989 -0.5321 0.816 -0.2257 -0.7127 0.9421 0.1768 1.5684 -3.1017 -0.3033 1.455 -2.0419 0.0678 3.0244 0.9703 1.8486 -3.1579 -2.3539 -2.2431 -0.381 -0.9447 -2.4059 -0.9055 -2.8272 -4.1057 -3.1572 -0.6272 -2.9851 -3.1636 -0.9773 2.3982 -2.5479 -2.6101 -2.1194 -0.2305 1.1546 -0.1356 1.2764 2.8407 2.0493 2.687 4.3465 1.8785 -2.2083 2.3045 2.2994 2.3568 -2.1539 1.1568 -0.0414 -0.6777 0.3468 -0.1468 -0.2451 1.1812 1.2728 -0.9661 1.9813 -0.8804 -1.128 1.1235 1.3431 -0.8773 -1.1643 0.1835 0.0488 -0.2769 -1.9496 0.1648 -0.5607 -1.597 0.1099 -1.9669 -0.9113 -0.0633 -0.1593 1.8481 -1.2267 2.9552 -1.9208 -2.1583 0.7381 -0.2431 -0.8828 2.788 -2.0075 2.8851 -2.7815 2.2078 0.2891 -1.4751 -0.365 -2.6417 -1.5106 -1.3427 -2.8041 -0.9343 1.7892 0.4512 0.4139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043F140E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.7051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17241915145184098241 10863032 1 16081376206618740442 11578080 2 17561366210141940832 11640471 11 18114449094544230831 12107698 1 18339076115842352967 12156800 1 13245451250095148489 12363563 72 14979953679299802215 12422481 6 17119768006068229450 12608794 3 17120890611593367170 12788726 201 18119258264373648442 128993 33 18187093883509895541 13134695 92 17754987858108384475 13583140 156 17895184460379893419 15238133 3 17970608723754887036 16945 1 18411984658675740354 17349148 13 17917994940629732566 17492 54 18339364054554829629 18981168 100 17241328113021981161 192875 21 18201710743765587029 19930381 70 17550388874748983525 20465049 17 18335426725365087237 20600515 1 18198035042012990674 20691752 17 17912915102868350979 20775438 99 16837080650754088551 23419403 2 16606065702678650843 23559900 14 18200864180036563765 238 59 18408881833005149293 2818148 4 18197240219776405755 3493558 16 17560787828402868944 350125 39 18339371863121917135 35225 105 15432852581862939337 57527295 17 18114189661603713206 70251023 43 18195815286882683731 7226269 152 18259989258675114940 9981440 41 17691677209951136856 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 601.63 7.24 3.59 2.26 0.11 1.66 0.45 0.5 -4.19 0.01 0.33 0.06 -0.36 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1322.043 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 9 24 25 17 2 16 18 12 8 26 13 4 15 21 22 20 10 19 3 27 14 23 5 7 6 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.68 10 -0.8 13 0.42 14 0.06 15 0.28 16 0.28 17 0.14 18 0.33 19 -0.06 2 -0.68 20 0.42 21 -0.14 22 0.49 23 0.09 24 0.03 26 -0.15 27 0.08 28 0.27 29 0.27 3 -0.68 30 0.62 31 -0.15 32 -0.15 4 -0.53 43 0.4 44 0.4 45 0.4 46 0.15 47 0.45 5 -0.57 54 0.15 55 0.15 56 0.45 57 0.37 58 0.37 6 -0.57 7 -0.53 8 -0.57 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 15 16 rings 6 11 14 17 20 21 23 rings 6 12 13 18 19 22 24 rings 6 21 23 26 27 31 32 rings 32 8 3 5 0 0 0 0 1 264