PC-Compounds ::= { { id { id cid 51743377 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 9, 15, 20, 32, 7, 9, 13, 14, 15, 43, 8, 9, 10, 33, 12, 15, 34, 11, 35, 36, 18, 37, 38, 16, 39, 40, 17, 19, 20, 41, 42, 21, 22, 23, 25, 44, 45, 24, 28, 46, 47, 48, 26, 49, 29, 50, 51, 52, 53, 54, 55, 56, 57, 58, 27, 59, 60, 61, 62, 27, 63, 30, 64, 65, 66, 31, 67, 68, 69, 70, 32, 71, 72 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 8, top 9, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 15, bottom 12, below 34, parity counterclockwise, type tetrahedral } }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -1891, 10, -4 }, { -604, 10, -3 }, { -16837, 10, -4 }, { -3099, 10, -4 }, { 13917, 10, -4 }, { -19353, 10, -4 }, { 801, 10, -3 }, { -27456, 10, -4 }, { -7305, 10, -4 }, { -15076, 10, -4 }, { -33487, 10, -4 }, { 20925, 10, -4 }, { -9479, 10, -4 }, { 12997, 10, -4 }, { 4245, 10, -4 }, { -41667, 10, -4 }, { 29207, 10, -4 }, { -5897, 10, -4 }, { 24526, 10, -4 }, { -20451, 10, -4 }, { 25337, 10, -4 }, { 321, 10, -4 }, { 12373, 10, -4 }, { 4109, 10, -3 }, { -47991, 10, -4 }, { 36407, 10, -4 }, { 44689, 10, -4 }, { 2556, 10, -3 }, { -33926, 10, -4 }, { 57389, 10, -4 }, { -38911, 10, -4 }, { -28127, 10, -4 }, { -26254, 10, -4 }, { 9168, 10, -4 }, { -21194, 10, -4 }, { -356, 10, -2 }, { -9779, 10, -4 }, { -23961, 10, -4 }, { -39902, 10, -4 }, { -25592, 10, -4 }, { -13442, 10, -4 }, { -2093, 10, -4 }, { 21984, 10, -4 }, { -4957, 10, -3 }, { -35237, 10, -4 }, { -10884, 10, -4 }, { -2857, 10, -4 }, { 3235, 10, -4 }, { 18473, 10, -4 }, { 25001, 10, -4 }, { 26084, 10, -4 }, { 34556, 10, -4 }, { -102, 10, -4 }, { 69, 10, -4 }, { -8888, 10, -4 }, { 12548, 10, -4 }, { 20955, 10, -4 }, { 3318, 10, -4 }, { 47565, 10, -4 }, { -54744, 10, -4 }, { -53778, 10, -4 }, { -40338, 10, -4 }, { 39099, 10, -4 }, { 17258, 10, -4 }, { 23183, 10, -4 }, { 33937, 10, -4 }, { -39484, 10, -4 }, { 55672, 10, -4 }, { 65118, 10, -4 }, { 61346, 10, -4 }, { -4909, 10, -3 }, { -26888, 10, -4 } }, y { { -12957, 10, -4 }, { 14185, 10, -4 }, { 17029, 10, -4 }, { -5586, 10, -4 }, { 24542, 10, -4 }, { -22751, 10, -4 }, { 3823, 10, -4 }, { -24032, 10, -4 }, { -13444, 10, -4 }, { -36566, 10, -4 }, { -10902, 10, -4 }, { -3072, 10, -4 }, { -6137, 10, -4 }, { 35718, 10, -4 }, { 14629, 10, -4 }, { -13222, 10, -4 }, { -8588, 10, -4 }, { -43974, 10, -4 }, { -3871, 10, -4 }, { 4022, 10, -4 }, { 44657, 10, -4 }, { 43727, 10, -4 }, { 30478, 10, -4 }, { -149, 10, -2 }, { -326, 10, -4 }, { -10187, 10, -4 }, { -15701, 10, -4 }, { -7856, 10, -4 }, { 3027, 10, -4 }, { -22457, 10, -4 }, { 16273, 10, -4 }, { 24418, 10, -4 }, { -18319, 10, -4 }, { 9255, 10, -4 }, { -28191, 10, -4 }, { -31212, 10, -4 }, { -35481, 10, -4 }, { -42681, 10, -4 }, { -6569, 10, -4 }, { -3607, 10, -4 }, { -16083, 10, -4 }, { -4254, 10, -4 }, { 24065, 10, -4 }, { -20568, 10, -4 }, { -17358, 10, -4 }, { -4632, 10, -3 }, { -53506, 10, -4 }, { -38344, 10, -4 }, { 3, 10, -2 }, { 5326, 10, -3 }, { 48477, 10, -4 }, { 39097, 10, -4 }, { 52866, 10, -4 }, { 46721, 10, -4 }, { 38183, 10, -4 }, { 38781, 10, -4 }, { 24029, 10, -4 }, { 24707, 10, -4 }, { -19246, 10, -4 }, { 3892, 10, -4 }, { -2212, 10, -4 }, { 7148, 10, -4 }, { -10752, 10, -4 }, { -14619, 10, -4 }, { 234, 10, -3 }, { -11042, 10, -4 }, { -6091, 10, -4 }, { -33181, 10, -4 }, { -21068, 10, -4 }, { -18335, 10, -4 }, { 19482, 10, -4 }, { 35105, 10, -4 } }, z { { 13036, 10, -4 }, { 8899, 10, -4 }, { -21778, 10, -4 }, { -8847, 10, -4 }, { 3069, 10, -4 }, { -205, 10, -4 }, { -7887, 10, -4 }, { 12891, 10, -4 }, { 1934, 10, -4 }, { -5594, 10, -4 }, { 18051, 10, -4 }, { -4149, 10, -4 }, { -21986, 10, -4 }, { 12185, 10, -4 }, { 2179, 10, -4 }, { 30772, 10, -4 }, { -13925, 10, -4 }, { 4066, 10, -4 }, { 9303, 10, -4 }, { -23337, 10, -4 }, { 10505, 10, -4 }, { 9027, 10, -4 }, { 26579, 10, -4 }, { -10247, 10, -4 }, { 35759, 10, -4 }, { 12981, 10, -4 }, { 3205, 10, -4 }, { -28389, 10, -4 }, { -25915, 10, -4 }, { 7142, 10, -4 }, { -25945, 10, -4 }, { -2338, 10, -3 }, { -7417, 10, -4 }, { -17334, 10, -4 }, { 20875, 10, -4 }, { 11265, 10, -4 }, { -15115, 10, -4 }, { -7551, 10, -4 }, { 10282, 10, -4 }, { 20143, 10, -4 }, { -24076, 10, -4 }, { -29831, 10, -4 }, { -3093, 10, -4 }, { 28837, 10, -4 }, { 38628, 10, -4 }, { 13507, 10, -4 }, { -398, 10, -4 }, { 6188, 10, -4 }, { 17287, 10, -4 }, { 17281, 10, -4 }, { 256, 10, -4 }, { 12578, 10, -4 }, { 15069, 10, -4 }, { -1518, 10, -4 }, { 11067, 10, -4 }, { 33738, 10, -4 }, { 28804, 10, -4 }, { 28669, 10, -4 }, { -17826, 10, -4 }, { 28246, 10, -4 }, { 44855, 10, -4 }, { 38086, 10, -4 }, { 23495, 10, -4 }, { -30571, 10, -4 }, { -31538, 10, -4 }, { -34708, 10, -4 }, { -27569, 10, -4 }, { 8502, 10, -4 }, { -494, 10, -4 }, { 16487, 10, -4 }, { -2762, 10, -3 }, { -22412, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03158A9100000001" }, { 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 { 761588, 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 { 50751, 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 { "10906281 52 18130498661638178516", "11421498 54 17761470514320850829", "11578080 2 18114461266207501332", "12160290 23 17555750811027856440", "12293681 160 17835212594453168052", "12293681 4 18270103613876661236", "12422481 6 17679894551427211155", "12549972 3 18114726218370833209", "12633257 1 18270983317884842859", "12714826 92 18113905961174462870", "12788726 201 18121533231008930250", "13149001 5 18265310902783934340", "133893 2 17844235435962814224", "13965767 371 18120677952580325515", "14400156 96 17901131894973682017", "14713325 29 17313389963557615991", "15295992 7 18337098030199668277", "15420108 30 16026203113043627237", "15775530 1 18120637274496568364", "17974551 9 17974880515719225251", "17980427 23 17274837851998546451", "19319366 153 17252292121532923301", "20600515 1 18201444670742209186", "21860390 5 17271206148244688865", "229495 10 17969802932203600668", "23419403 2 18337112366558084229", "23559900 14 18263061268593926714", "3380486 145 18340472465692121392", "3493558 16 15623931029844456969", "5845 1 11265407980472162919", "7226269 152 18124011461308381420", "81228 2 17915738666003443756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63097, 10, -2 }, { 806, 10, -2 }, { 526, 10, -2 }, { 348, 10, -2 }, { 284, 10, -2 }, { 369, 10, -2 }, { -4, 10, -2 }, { -426, 10, -2 }, { 265, 10, -2 }, { 138, 10, -2 }, { 232, 10, -2 }, { -489, 10, -2 }, { 106, 10, -2 }, { 304, 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 { 129807, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 55, 17, 25, 2, 3, 24, 32, 42, 53, 60, 59, 15, 43, 62, 48, 41, 20, 27, 13, 37, 21, 12, 6, 33, 61, 47, 52, 5, 26, 58, 14, 51, 8, 23, 30, 54, 36, 28, 10, 45, 49, 40, 57, 56, 31, 39, 16, 19, 50, 38, 11, 4, 9, 46, 44, 35, 29, 18, 64, 34, 7, 63 } } } } }, 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 { "30", "1 -0.57", "12 -0.14", "13 0.48", "14 0.3", "15 0.57", "17 -0.14", "19 -0.15", "2 -0.57", "20 -0.04", "24 -0.15", "26 -0.15", "27 -0.14", "28 0.14", "29 -0.15", "3 -0.28", "30 0.14", "31 -0.15", "32 -0.01", "4 -0.66", "43 0.37", "49 0.15", "5 -0.73", "59 0.15", "6 0.06", "63 0.15", "67 0.15", "7 0.5", "71 0.15", "72 0.15", "9 0.57" } }, { 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 { 13, 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 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 5 donor", "4 14 21 22 23 hydrophobe", "5 3 20 29 31 32 rings", "5 6 8 10 11 16 hydrophobe", "6 12 17 19 24 26 27 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }