PC-Compounds ::= { { id { id cid 70547578 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 10, 11, 12, 32, 15, 17, 15, 7, 9, 11, 8, 19, 11, 12, 20, 10, 15, 21, 13, 14, 16, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 18, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, 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, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 15, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 16, below 22, parity any, 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 }, conformers { { x { { 1303, 10, -3 }, { 9801, 10, -4 }, { 42452, 10, -4 }, { -29224, 10, -4 }, { -21064, 10, -4 }, { 3918, 10, -4 }, { 14834, 10, -4 }, { 24579, 10, -4 }, { -7137, 10, -4 }, { -543, 10, -3 }, { 12007, 10, -4 }, { 34211, 10, -4 }, { -10726, 10, -4 }, { -11594, 10, -4 }, { -1974, 10, -3 }, { 43185, 10, -4 }, { -41868, 10, -4 }, { -51234, 10, -4 }, { 14629, 10, -4 }, { 29678, 10, -4 }, { -6393, 10, -4 }, { 28868, 10, -4 }, { -8892, 10, -4 }, { -21548, 10, -4 }, { -6098, 10, -4 }, { -9157, 10, -4 }, { -8166, 10, -4 }, { -22529, 10, -4 }, { 49226, 10, -4 }, { 50194, 10, -4 }, { 37349, 10, -4 }, { 48401, 10, -4 }, { -405, 10, -2 }, { -46064, 10, -4 }, { -61022, 10, -4 }, { -47085, 10, -4 }, { -52552, 10, -4 } }, y { { 19578, 10, -4 }, { -24355, 10, -4 }, { 7878, 10, -4 }, { -5188, 10, -4 }, { -4166, 10, -4 }, { -3304, 10, -4 }, { 5749, 10, -4 }, { -5457, 10, -4 }, { 1847, 10, -4 }, { 17163, 10, -4 }, { -13664, 10, -4 }, { -3504, 10, -4 }, { 22581, 10, -4 }, { 24968, 10, -4 }, { -2802, 10, -4 }, { -15707, 10, -4 }, { -9721, 10, -4 }, { -11899, 10, -4 }, { 8494, 10, -4 }, { -948, 10, -3 }, { -2842, 10, -4 }, { -1716, 10, -4 }, { 33342, 10, -4 }, { 21025, 10, -4 }, { 17576, 10, -4 }, { 35645, 10, -4 }, { 21299, 10, -4 }, { 24218, 10, -4 }, { -17453, 10, -4 }, { -14159, 10, -4 }, { -24736, 10, -4 }, { 8899, 10, -4 }, { -19126, 10, -4 }, { -2179, 10, -4 }, { -15371, 10, -4 }, { -19287, 10, -4 }, { -2617, 10, -4 } }, z { { -194, 10, -3 }, { -27, 10, -2 }, { -3005, 10, -4 }, { -4551, 10, -4 }, { 17037, 10, -4 }, { 62, 10, -2 }, { 9911, 10, -4 }, { 6029, 10, -4 }, { -1623, 10, -4 }, { -2539, 10, -4 }, { 2522, 10, -4 }, { -5459, 10, -4 }, { -15829, 10, -4 }, { 915, 10, -3 }, { 495, 10, -3 }, { -7232, 10, -4 }, { 386, 10, -4 }, { -11306, 10, -4 }, { 20498, 10, -4 }, { 14904, 10, -4 }, { -11533, 10, -4 }, { -14865, 10, -4 }, { -16827, 10, -4 }, { -16597, 10, -4 }, { -24414, 10, -4 }, { 8562, 10, -4 }, { 18888, 10, -4 }, { 9026, 10, -4 }, { 1741, 10, -4 }, { -15505, 10, -4 }, { -9252, 10, -4 }, { -10629, 10, -4 }, { 5838, 10, -4 }, { 7137, 10, -4 }, { -7884, 10, -4 }, { -18242, 10, -4 }, { -16965, 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 "0434787A00000001" }, { 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 { 448642, 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 { 39255, 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 { "11206711 2 18187929430563135668", "11578080 2 17559649842437157289", "11806522 49 18272370909811011203", "13380535 21 17979365161644744504", "13581323 91 14117798016036605432", "14178000 29 18271804670266043383", "14178342 30 18124863569776711712", "14251717 144 18339637962036313807", "14614273 12 18042689399195210980", "14993402 34 18339361967169003407", "15061688 2 12324249373094811798", "15848700 24 18410002269465275381", "16945 1 18337965553300192826", "17357779 13 18335414673444203325", "17492 54 17969800742165841060", "18186145 218 17822281432015202483", "18222031 100 18271516580997758407", "19422 9 17703519809085773618", "200 152 18412542106701870903", "20344682 6 18334859398391825686", "20525323 117 18263372395138437472", "20645477 70 18264199387239458983", "20871999 31 17967808306773877413", "21501502 16 18119529834438337058", "21637258 2 16845571989749422790", "221490 88 17976541929502468291", "22182313 1 18265028345655176700", "2334 1 17832712640097864010", "23402539 116 18334296431200525986", "23419403 2 17761161770549564985", "23557571 272 18340492157821800750", "23559900 14 18054790586592292550", "23622692 118 18119235174012852098", "2748010 2 18046072828322789218", "2871803 45 18408037394694126374", "3060560 45 18339355370057246846", "3286 77 17561081414765061298", "57003041 33 18260267460311772134", "81228 2 18115309947639945609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34582, 10, -2 }, { 75, 10, -1 }, { 246, 10, -2 }, { 118, 10, -2 }, { 277, 10, -2 }, { 98, 10, -2 }, { -1, 10, -2 }, { -478, 10, -2 }, { 241, 10, -2 }, { 6, 10, -2 }, { 41, 10, -2 }, { 51, 10, -2 }, { 26, 10, -2 }, { 2, 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 { 697099, 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 { 2068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 47, 38, 29, 20, 49, 37, 33, 44, 41, 35, 21, 27, 43, 46, 48, 28, 11, 50, 34, 16, 7, 10, 42, 51, 26, 6, 12, 4, 36, 25, 45, 8, 32, 18, 15, 39, 40, 30, 2, 31, 9, 13, 22, 14, 3, 5, 17, 24, 23 } } } } }, 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 { "15", "1 -0.45", "10 0.23", "11 0.58", "12 0.28", "15 0.66", "17 0.28", "2 -0.57", "3 -0.68", "32 0.4", "4 -0.43", "5 -0.57", "6 -0.59", "7 0.44", "8 0.05", "9 0.36" } }, { 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 { 48, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "3 10 13 14 hydrophobe", "4 6 7 8 11 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }