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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18340484452766906272 10411042 1 18046346598313670275 1100329 8 18410016554716951621 11049842 53 17832453928859422582 11135609 149 17618202341346862279 11136131 41 17615134283150896793 11297750 10 18120365721532472053 12107183 9 18123490503620206211 12202916 173 18272639130972471007 12293681 160 18195503945241057989 12741549 16 17845658178560912043 12788726 201 18199173002077782417 12988421 55 17905321824012180228 13140716 1 18340775943486115877 13540713 4 17684916292046889383 13955234 65 16970848987176965729 140371 6 18342185439988854108 14565420 104 17407410130398745560 14790565 3 17690278210179580706 14844126 61 18334013895303752442 14866123 147 18335139817429463579 15042514 8 18335702770928649071 15064981 194 18336276678161411156 15775530 1 18050557741070331157 15878777 1 17759003484842194116 15950262 2 14833339146907305401 15968369 26 16456285834717543003 16096371 109 17114671713865903632 16114785 44 18128546955268447049 17980427 26 17260740751078308796 18393751 57 17906745704339365072 20642791 105 18187082875677482407 20642791 13 18057604252936033685 21639891 77 18338234968219771737 21792965 20 18051382323098821683 22956985 138 17831013898901556476 23559900 14 18192701461203676814 283562 15 18196928869303245877 32027 91 17904478859476716059 3418910 222 18336829823195501980 3633792 109 17828185615365700261 4144715 1 18342177714470978504 4409770 3 18260823792026487263 463206 1 17899701455679029138 563151 97 17833258732226333101 57527306 92 15719948013397619069 6058803 2 18187662297289543292 6673363 416 18196667409560093220 6697151 62 18054499477249602383 70251023 43 17827923145919986763 7970288 3 17972881642266886122 79837 15 18194406597912392482 9555976 147 18410297974512883724 9896288 288 18194130624398281547 9981440 41 18046912576128851641 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 646.57 12.63 8.56 1.52 31.71 4.23 -0.14 -9.39 3.45 -17.38 6.74 -0.44 1.38 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1379.902 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 48 52 24 26 42 70 10 16 45 55 27 22 75 66 65 14 61 51 60 67 8 3 56 32 63 54 64 29 72 49 35 43 15 46 38 62 7 6 12 39 11 2 37 44 18 21 68 5 30 28 34 23 57 73 47 53 41 17 33 19 25 20 74 4 40 71 31 9 13 50 59 58 69 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.68 10 0.3 11 -0.18 12 0.27 13 0.27 14 -0.33 15 0.48 16 0.27 2 -0.57 21 -0.15 24 0.28 25 0.57 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.36 30 0.08 33 0.28 4 -0.81 5 -0.66 52 0.27 59 0.15 6 0.03 60 0.15 63 0.15 64 0.4 7 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 cation 1 6 cation 1 6 donor 5 17 19 20 22 23 rings 5 6 11 14 18 21 rings 6 18 21 26 27 29 30 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings 33 1 0 1 0 0 0 0 1 1