54716197 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 11 12 16 37 15 8 11 12 12 15 34 9 25 26 10 27 28 14 29 30 13 15 16 31 32 33 17 18 35 19 36 20 21 22 38 23 39 24 40 24 41 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 13 11 15 16 4 17 1 1 17 16 35 18 19 36 3 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 7.0458 -0.6175 -5.1769 0.2448 -2.2178 -2.902 -3.6608 -3.1856 -3.4708 -3.7957 -1.5464 -3.9953 -1.3074 -4.1342 -2.4041 -0.0461 1.0946 2.3793 3.5283 3.3913 4.7532 4.4788 5.8408 5.7036 -2.3453 -4.0547 -2.6047 -4.3092 -2.9408 -4.6448 -3.2948 -4.3607 -5.0077 -4.4432 1.0333 2.638 -0.5548 2.4718 4.8775 4.3603 6.7891 2.3084 0.719 -0.2974 -3.2572 -3.686 0.2523 -1.9511 1.6481 2.4823 3.9406 -0.0818 -0.6296 -1.5157 4.7327 -2.5004 -1.9391 -1.0489 -1.4106 -0.4946 0.7175 -0.8396 1.5845 0.0272 1.2393 2.0832 1.6841 2.4448 2.04 4.4056 3.9839 4.7322 5.7718 4.3106 -2.5935 0.0124 -2.4518 -3.7957 1.0202 -1.7797 2.5226 -0.2546 -0.2501 -0.4152 -0.4825 0.4526 0.3865 -0.4894 -0.0578 -0.8077 0.4368 0.1053 -0.3211 -0.3563 -0.0073 1.3586 0.1301 0.1602 0.0454 0.2014 0.0902 -0.5863 0.6617 -0.6915 0.5565 -0.12 -1.3612 -1.4757 1.1096 0.9895 -0.3989 -0.5866 2.0613 1.1004 1.8658 0.0344 -0.003 0.3802 0.5197 -1.0784 1.1937 -1.2279 1.0069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E72500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.2823 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17615409594502319355 10493431 412 18266463101255753305 10595046 47 18335978757569917674 10937287 8 18123754158397238345 11135609 187 18190729861711780717 12107183 9 18118110382682059578 12236239 1 17676759972604399770 12390115 104 18269565952833258993 12596602 18 17095797823743571522 12788726 201 18412261770492919587 13140716 1 18191876836743205747 13965767 371 17752771229528815108 14251764 38 18411140229766931284 14251764 75 18054516798789689513 14739800 52 18266720528942390808 14790565 3 18123191208085562593 15196674 1 18261951946944225166 155225 5 18411983546543643240 17844677 252 18408609184402418742 21033650 10 18191893252160692382 23559900 14 18267577103755020000 283562 15 18409725141729028995 350125 39 18409448119989767569 4073 2 17677051382399648834 4214541 1 18261951942432999590 5104073 3 18113614569792966858 633830 44 18125997170264659847 636775 72 18269270335374080344 7064713 232 18335699408417480476 7808743 9 18339358574113314817 9981440 41 18333731308152363803 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 462.34 14.51 4.79 0.84 18.86 3.32 0.07 12.04 0.08 -7.59 1.56 -0.17 0.42 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 967.001 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 6 5 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 11 0.62 12 0.69 13 0.03 15 0.62 16 0.08 17 -0.15 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.57 34 0.37 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 5 -0.57 6 -0.42 7 -0.49 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 donor 6 19 20 21 22 23 24 rings 6 6 7 11 12 13 15 rings 24 0 0 0 2 1 1 0 1 11