PC-Compounds ::= { { id { id cid 60192381 }, 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 }, element { s, f, o, o, o, o, n, 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, 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, 1, 1, 1, 2, 3, 3, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 4, 5, 7, 25, 31, 21, 57, 28, 34, 11, 15, 17, 18, 22, 16, 20, 46, 11, 12, 13, 14, 35, 36, 17, 37, 38, 18, 39, 40, 16, 19, 16, 21, 41, 42, 43, 44, 45, 20, 23, 24, 47, 48, 26, 49, 50, 27, 51, 28, 52, 53, 54, 55, 29, 30, 28, 56, 31, 58, 32, 59, 33, 33, 60, 61, 62, 63, 64 }, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 21, below 41, parity clockwise, 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 }, conformers { { x { { -22069, 10, -4 }, { 63752, 10, -4 }, { -51058, 10, -4 }, { -13654, 10, -4 }, { -36184, 10, -4 }, { -32417, 10, -4 }, { -20133, 10, -4 }, { 25694, 10, -4 }, { -37655, 10, -4 }, { -3412, 10, -4 }, { -741, 10, -3 }, { 7547, 10, -4 }, { 2391, 10, -4 }, { -15842, 10, -4 }, { -32303, 10, -4 }, { -28562, 10, -4 }, { 20964, 10, -4 }, { 1614, 10, -3 }, { -17476, 10, -4 }, { -31193, 10, -4 }, { -37504, 10, -4 }, { 38854, 10, -4 }, { -8753, 10, -4 }, { -36513, 10, -4 }, { -14717, 10, -4 }, { 49797, 10, -4 }, { -1393, 10, -3 }, { -27614, 10, -4 }, { 51749, 10, -4 }, { 5798, 10, -3 }, { 61885, 10, -4 }, { 68113, 10, -4 }, { 70068, 10, -4 }, { -46535, 10, -4 }, { 605, 10, -4 }, { -891, 10, -3 }, { 9334, 10, -4 }, { 4221, 10, -4 }, { -4551, 10, -4 }, { 3383, 10, -4 }, { -40005, 10, -4 }, { 20103, 10, -4 }, { 28081, 10, -4 }, { 19749, 10, -4 }, { 15274, 10, -4 }, { -4768, 10, -3 }, { -37134, 10, -4 }, { -31843, 10, -4 }, { 3902, 10, -3 }, { 41291, 10, -4 }, { 1959, 10, -4 }, { -47262, 10, -4 }, { -15434, 10, -4 }, { -4231, 10, -4 }, { -2022, 10, -3 }, { -711, 10, -3 }, { -54142, 10, -4 }, { 45489, 10, -4 }, { 56566, 10, -4 }, { 74482, 10, -4 }, { 77956, 10, -4 }, { -48585, 10, -4 }, { -51838, 10, -4 }, { -50221, 10, -4 } }, y { { 42283, 10, -4 }, { -28255, 10, -4 }, { 17679, 10, -4 }, { 49442, 10, -4 }, { 45249, 10, -4 }, { -55392, 10, -4 }, { 2551, 10, -3 }, { 7486, 10, -4 }, { -7023, 10, -4 }, { 6592, 10, -4 }, { 21119, 10, -4 }, { 1535, 10, -4 }, { 6687, 10, -4 }, { -2216, 10, -4 }, { 17593, 10, -4 }, { 3161, 10, -4 }, { 8704, 10, -4 }, { 13374, 10, -4 }, { -16436, 10, -4 }, { -19091, 10, -4 }, { 21633, 10, -4 }, { 13698, 10, -4 }, { -27397, 10, -4 }, { -32029, 10, -4 }, { 43665, 10, -4 }, { 5078, 10, -4 }, { -4039, 10, -3 }, { -42656, 10, -4 }, { -785, 10, -3 }, { 10015, 10, -4 }, { -15839, 10, -4 }, { 2025, 10, -4 }, { -109, 10, -2 }, { -57054, 10, -4 }, { 28165, 10, -4 }, { 21563, 10, -4 }, { -9176, 10, -4 }, { 2644, 10, -4 }, { 11629, 10, -4 }, { -3629, 10, -4 }, { 1923, 10, -3 }, { 19219, 10, -4 }, { 4027, 10, -4 }, { 1191, 10, -3 }, { 24201, 10, -4 }, { -5873, 10, -4 }, { 32441, 10, -4 }, { 16866, 10, -4 }, { 23791, 10, -4 }, { 14996, 10, -4 }, { -25954, 10, -4 }, { -33116, 10, -4 }, { 541, 10, -2 }, { 40702, 10, -4 }, { 37321, 10, -4 }, { -48745, 10, -4 }, { 20256, 10, -4 }, { -11821, 10, -4 }, { 2006, 10, -3 }, { 5866, 10, -4 }, { -17123, 10, -4 }, { -67789, 10, -4 }, { -52271, 10, -4 }, { -53722, 10, -4 } }, z { { -4376, 10, -4 }, { -5623, 10, -4 }, { 16896, 10, -4 }, { 4986, 10, -4 }, { -5661, 10, -4 }, { -2513, 10, -4 }, { -1868, 10, -4 }, { -5612, 10, -4 }, { 1684, 10, -4 }, { 346, 10, -4 }, { 4774, 10, -4 }, { 10075, 10, -4 }, { -14037, 10, -4 }, { 763, 10, -4 }, { 2102, 10, -4 }, { 1615, 10, -4 }, { 8228, 10, -4 }, { -15069, 10, -4 }, { -386, 10, -4 }, { 426, 10, -4 }, { 15866, 10, -4 }, { -7094, 10, -4 }, { -222, 10, -3 }, { -203, 10, -4 }, { -20474, 10, -4 }, { -1384, 10, -4 }, { -2881, 10, -4 }, { -1838, 10, -4 }, { -6249, 10, -4 }, { 8778, 10, -4 }, { -955, 10, -4 }, { 14074, 10, -4 }, { 9207, 10, -4 }, { -1378, 10, -4 }, { 2397, 10, -4 }, { 15641, 10, -4 }, { 8703, 10, -4 }, { 20479, 10, -4 }, { -20954, 10, -4 }, { -17687, 10, -4 }, { -5556, 10, -4 }, { 11239, 10, -4 }, { 15137, 10, -4 }, { -25329, 10, -4 }, { -13567, 10, -4 }, { 2281, 10, -4 }, { 17469, 10, -4 }, { 2395, 10, -3 }, { -2766, 10, -4 }, { -17733, 10, -4 }, { -3236, 10, -4 }, { 537, 10, -4 }, { -23618, 10, -4 }, { -19913, 10, -4 }, { -27449, 10, -4 }, { -4263, 10, -4 }, { 2575, 10, -3 }, { -14195, 10, -4 }, { 12675, 10, -4 }, { 21989, 10, -4 }, { 13329, 10, -4 }, { -2057, 10, -4 }, { -9683, 10, -4 }, { 8384, 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 "0396767D00000001" }, { 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 { 891663, 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 { 66165, 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 { "10319688 140 17112130197191436911", "10411042 1 18122341556343625211", "10864689 126 17762907559413913790", "10940486 97 18261405408119085884", "1100329 8 18124046882473188787", "11136131 41 17901670363655661865", "11445158 3 14491348274391057102", "11763715 3 18046084888633667836", "12788726 201 18262251030980913932", "12988421 55 18127136260290894721", "13583140 156 17917980699367459592", "14068700 686 18198337550141037680", "14347332 77 18265331888100046502", "14394314 77 18194123138412975403", "14790565 3 17835238948298208098", "14844126 61 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18335128779252528965", "463206 1 17760647366743787538", "563151 248 18336561451066090931", "6057620 51 17973166425016592132", "6201320 77 16809003517527497771", "6700243 42 17911557386391497836", "70251023 43 17759807340017649603", "7970288 3 17978790439044644270", "9961470 85 17981033129976389362", "9981440 41 18120942702743941273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65786, 10, -2 }, { 1392, 10, -2 }, { 753, 10, -2 }, { 125, 10, -2 }, { 3003, 10, -2 }, { 273, 10, -2 }, { 5, 10, -2 }, { 964, 10, -2 }, { -366, 10, -2 }, { -1489, 10, -2 }, { 174, 10, -2 }, { 19, 10, -2 }, { -107, 10, -2 }, { -64, 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 { 1415789, 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 { 3696, 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, 22, 11, 26, 52, 10, 35, 30, 33, 3, 8, 24, 6, 25, 27, 38, 4, 32, 34, 29, 28, 20, 43, 21, 36, 49, 23, 37, 44, 12, 45, 19, 18, 51, 7, 42, 50, 16, 14, 9, 5, 40, 13, 15, 41, 46, 2, 48, 17, 31, 39, 47 } } } } }, 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 { "40", "1 1.33", "10 0.18", "11 0.36", "14 -0.18", "15 0.54", "16 -0.33", "17 0.27", "18 0.27", "2 -0.19", "20 -0.15", "21 0.28", "22 0.41", "23 -0.15", "24 -0.15", "25 0.11", "26 -0.14", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.19", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.65", "46 0.27", "5 -0.65", "51 0.15", "52 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.85", "8 -0.81", "9 0.03" } }, { 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 { 66, 10, -1 } }, { 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 { "13", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 cation", "1 9 donor", "5 9 14 16 19 20 rings", "6 19 20 23 24 27 28 rings", "6 26 29 30 31 32 33 rings", "6 7 10 11 14 15 16 rings", "6 8 10 12 13 17 18 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }