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0.7893 -0.2939 -0.4122 -1.0451 -1.9358 -1.8774 1.4824 2.0875 -0.6606 -0.7111 0.9056 1.7902 -2.2379 -0.6674 -2.2408 1.4849 -0.6397 0.6225 -0.8876 0.9545 -0.5595 -2.575 -1.068 -2.5394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399D9530000000C Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 107.6873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.571 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12973607763552732164 10090160 65 18260266348252586320 10554248 39 18125709098972608605 10595046 47 18410293567391167593 10906281 52 18114192933872602496 11135926 11 18337658759380950638 11719270 70 18408037395342888890 12107183 9 17549544011975131849 12788726 201 17632016338975278337 13150687 139 18334307474690052758 13631057 29 18268988864069428655 14118638 360 18343301427891450849 14190465 44 18047185535114153960 144659 39 17095532832877742874 14840074 17 17749389308150769820 15183329 4 18201725054475895313 15250474 111 18199729432708841287 15276724 80 18041839502841403869 15537594 2 18272932739157964875 16993438 75 18043539523357892506 17138139 8 18127678534403439454 17980427 23 16588877917880402086 18335252 98 18259993691260622075 18608769 82 18263088867790384563 18681886 176 16988554736366791336 19319366 153 18408884010131796154 20511986 3 18342444924848371309 20721686 124 17821725005854172618 21033648 144 17459466830949076324 21033648 29 14852168511557209476 21049683 118 18190725622552088776 21054139 6 18340480166653203998 21781055 127 16629410130096324795 22393880 68 17988636449616518864 23516275 137 17843991202764364511 23522609 53 18057345932444488145 23559900 14 17132106966358090921 2838139 119 17604143826902337156 3004659 81 18200030629726605330 4073 2 18187652397210480531 4149490 64 18041001717376473154 4197921 191 18268431240318800433 4325135 7 18410012130868728508 504579 68 18272358807221075269 5265222 85 18059293296169233917 59755656 215 17703793617324392900 6823239 73 17060330851428388586 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 568.35 18.55 3.45 1.49 9.56 3.68 -0.33 -12.55 -4.71 -2.55 0.11 -0.45 0.44 -3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1216.826 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 12 30 45 68 3 84 46 64 67 26 62 78 79 17 59 2 54 15 21 7 63 40 49 25 42 80 29 52 47 34 83 19 55 24 22 37 57 1 41 14 53 86 36 31 85 33 50 28 18 23 58 13 51 77 73 11 20 27 44 76 72 4 82 32 60 75 39 70 10 65 43 71 6 35 74 81 5 69 61 48 56 8 16 38 66 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.57 11 0.44 12 0.62 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.36 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 -0.66 6 -0.19 7 -0.2 8 -0.2 9 0.4 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 13 15 16 18 19 21 rings 6 2 3 24 25 27 28 rings 6 20 22 23 24 25 26 rings 29 1 0 1 1 1 0 0 1 1