PC-Compounds ::= { { id { id cid 68529117 }, atoms { aid { 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 2, 3, 7, 9, 16, 10, 23, 24, 13, 16, 35, 25, 39, 27, 29, 12, 17, 11, 30, 31, 14, 15, 16, 20, 18, 19, 18, 32, 19, 33, 21, 34, 36, 37, 22, 38, 22, 40, 41, 42, 43, 44, 45, 46, 47, 26, 27, 28, 48, 49, 29, 50, 51 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 18026, 10, -4 }, { 28222, 10, -4 }, { 4247, 10, -4 }, { 314, 10, -3 }, { -67609, 10, -4 }, { -8779, 10, -4 }, { 18697, 10, -4 }, { 54636, 10, -4 }, { 23103, 10, -4 }, { -62827, 10, -4 }, { -48527, 10, -4 }, { 15468, 10, -4 }, { -22031, 10, -4 }, { -38328, 10, -4 }, { -45478, 10, -4 }, { 2683, 10, -4 }, { 35052, 10, -4 }, { -2508, 10, -3 }, { -3223, 10, -3 }, { 19783, 10, -4 }, { 39369, 10, -4 }, { 31734, 10, -4 }, { -62954, 10, -4 }, { -82209, 10, -4 }, { 30862, 10, -4 }, { 30957, 10, -4 }, { 4286, 10, -3 }, { 42876, 10, -4 }, { 54336, 10, -4 }, { -68743, 10, -4 }, { -64174, 10, -4 }, { -40578, 10, -4 }, { -53336, 10, -4 }, { 41244, 10, -4 }, { -7357, 10, -4 }, { -17762, 10, -4 }, { -29996, 10, -4 }, { 13922, 10, -4 }, { 10082, 10, -4 }, { 48675, 10, -4 }, { 35095, 10, -4 }, { -66578, 10, -4 }, { -66398, 10, -4 }, { -52029, 10, -4 }, { -86924, 10, -4 }, { -85805, 10, -4 }, { -85707, 10, -4 }, { 21853, 10, -4 }, { 43524, 10, -4 }, { 4318, 10, -3 }, { 63886, 10, -4 } }, y { { 854, 10, -4 }, { 1988, 10, -4 }, { -1747, 10, -4 }, { 1787, 10, -4 }, { 9943, 10, -4 }, { -13893, 10, -4 }, { 15003, 10, -4 }, { 22085, 10, -4 }, { -11719, 10, -4 }, { 3053, 10, -4 }, { -1431, 10, -4 }, { -15055, 10, -4 }, { -974, 10, -3 }, { 5622, 10, -4 }, { -12639, 10, -4 }, { -8115, 10, -4 }, { -18446, 10, -4 }, { 1468, 10, -4 }, { -16794, 10, -4 }, { -2512, 10, -3 }, { -28512, 10, -4 }, { -31849, 10, -4 }, { 23806, 10, -4 }, { 9447, 10, -4 }, { 17721, 10, -4 }, { 18624, 10, -4 }, { 19515, 10, -4 }, { 21255, 10, -4 }, { 22889, 10, -4 }, { -6041, 10, -4 }, { 9139, 10, -4 }, { 14374, 10, -4 }, { -18217, 10, -4 }, { -16107, 10, -4 }, { -22162, 10, -4 }, { 7452, 10, -4 }, { -25544, 10, -4 }, { -27805, 10, -4 }, { 17447, 10, -4 }, { -33751, 10, -4 }, { -39684, 10, -4 }, { 28953, 10, -4 }, { 29443, 10, -4 }, { 2437, 10, -3 }, { 14239, 10, -4 }, { 14422, 10, -4 }, { -923, 10, -4 }, { 1751, 10, -3 }, { 19253, 10, -4 }, { 22045, 10, -4 }, { 24967, 10, -4 } }, z { { -18318, 10, -4 }, { -28659, 10, -4 }, { -22249, 10, -4 }, { 14218, 10, -4 }, { -5151, 10, -4 }, { 1374, 10, -4 }, { -8527, 10, -4 }, { -1929, 10, -4 }, { -724, 10, -3 }, { 6829, 10, -4 }, { 5386, 10, -4 }, { 3946, 10, -4 }, { 2712, 10, -4 }, { 11773, 10, -4 }, { -2339, 10, -4 }, { 6997, 10, -4 }, { -9788, 10, -4 }, { 10435, 10, -4 }, { -3676, 10, -4 }, { 12585, 10, -4 }, { -1149, 10, -4 }, { 10037, 10, -4 }, { -5274, 10, -4 }, { -5848, 10, -4 }, { -1356, 10, -4 }, { 12519, 10, -4 }, { -8053, 10, -4 }, { 19179, 10, -4 }, { 11563, 10, -4 }, { 8624, 10, -4 }, { 15877, 10, -4 }, { 17813, 10, -4 }, { -7364, 10, -4 }, { -18395, 10, -4 }, { -439, 10, -3 }, { 15673, 10, -4 }, { -9728, 10, -4 }, { 21336, 10, -4 }, { -347, 10, -3 }, { -3127, 10, -4 }, { 16765, 10, -4 }, { -14249, 10, -4 }, { 3474, 10, -4 }, { -5698, 10, -4 }, { 2809, 10, -4 }, { -14926, 10, -4 }, { -6402, 10, -4 }, { 18304, 10, -4 }, { -18872, 10, -4 }, { 29986, 10, -4 }, { 16277, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0415ABDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 875573, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50765, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 18261945254815706492", "11961588 58 16200149949734979340", "1200032 147 16371878264504644606", "12422481 6 17313366942558822148", "13150687 139 16773524377727472684", "13878862 14 18337935814957470917", "14118638 360 18342172319754911711", "14251764 30 8718015057075355016", "14461889 52 18042131010956313099", "14739800 52 18202277026434366760", "15183329 4 17418379091221600937", "15238133 3 14562797833950624279", "15420108 30 18265321980064279274", "20511986 3 18272643580336854407", "21033648 144 18334572452217754031", "21033648 29 17240480283016447879", "21403212 168 18342167896085900520", "21792934 111 12252173079629276071", "21859007 373 17896305923242797021", "22149856 69 18042714787727827235", "23419403 2 17970327262533789382", "23559900 14 17240778237445355571", "3004659 81 18272087146044344259", "3411729 13 18408599284407570586", "4112364 45 17417509403130018336", "474 4 18263085581696628450", "5104073 3 18409739460907447091", "513532 50 18342747316658789718", "57359948 33 16342863119047237425", "58260988 393 17840863302293491015", "5895379 119 16914840041246354792", "59755656 215 18413390947159602808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56312, 10, -2 }, { 164, 10, -1 }, { 325, 10, -2 }, { 176, 10, -2 }, { 3294, 10, -2 }, { 6, 10, -1 }, { -71, 10, -2 }, { -1025, 10, -2 }, { -18, 10, -2 }, { -511, 10, -2 }, { 77, 10, -2 }, { -18, 10, -1 }, { -32, 10, -2 }, { 91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1194019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 93, 53, 101, 11, 13, 100, 64, 84, 74, 87, 4, 10, 92, 41, 44, 91, 12, 55, 71, 104, 67, 50, 33, 68, 85, 82, 62, 46, 96, 27, 59, 20, 65, 7, 37, 28, 31, 22, 90, 25, 39, 70, 69, 49, 6, 95, 38, 45, 15, 8, 66, 88, 56, 51, 47, 97, 52, 72, 61, 75, 99, 78, 63, 9, 5, 26, 89, 60, 35, 30, 73, 81, 94, 77, 43, 102, 36, 32, 34, 19, 86, 40, 98, 42, 23, 29, 57, 103, 80, 2, 16, 83, 79, 18, 76, 21, 3, 58, 54, 24, 48, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 1.45", "10 0.41", "11 -0.14", "12 0.09", "13 0.12", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 0.27", "25 0.2", "26 -0.15", "27 0.16", "28 -0.15", "29 0.16", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.42", "4 -0.57", "40 0.15", "41 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.55", "7 -0.76", "8 -0.62", "9 -0.01" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 11 13 14 15 18 19 rings", "6 8 25 26 27 28 29 rings", "6 9 12 17 20 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }