PC-Compounds ::= { { id { id cid 58734679 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 2, 3, 4, 9, 7, 9, 12, 8, 10, 12, 13, 14, 21, 15, 16, 22, 11, 11, 17, 18, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 19, 36, 20, 37, 20, 38, 39 }, order { single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 26124, 10, -4 }, { 24252, 10, -4 }, { 32201, 10, -4 }, { 31761, 10, -4 }, { 7865, 10, -4 }, { -16087, 10, -4 }, { 19484, 10, -4 }, { -29591, 10, -4 }, { 9608, 10, -4 }, { -14521, 10, -4 }, { -1481, 10, -4 }, { -4958, 10, -4 }, { 19883, 10, -4 }, { 19861, 10, -4 }, { -31982, 10, -4 }, { -31986, 10, -4 }, { -2561, 10, -3 }, { 87, 10, -4 }, { -23867, 10, -4 }, { -11044, 10, -4 }, { 29236, 10, -4 }, { -37764, 10, -4 }, { -6285, 10, -4 }, { 11289, 10, -4 }, { 19941, 10, -4 }, { 2893, 10, -3 }, { 11269, 10, -4 }, { 28911, 10, -4 }, { 199, 10, -2 }, { -30539, 10, -4 }, { -42237, 10, -4 }, { -25236, 10, -4 }, { -42241, 10, -4 }, { -30546, 10, -4 }, { -2524, 10, -3 }, { -35921, 10, -4 }, { 8353, 10, -4 }, { -3252, 10, -3 }, { -9794, 10, -4 } }, y { { 9638, 10, -4 }, { 24186, 10, -4 }, { 4384, 10, -4 }, { 4073, 10, -4 }, { -10383, 10, -4 }, { -7379, 10, -4 }, { -19791, 10, -4 }, { -13857, 10, -4 }, { 346, 10, -3 }, { 6577, 10, -4 }, { 12077, 10, -4 }, { -15792, 10, -4 }, { -28621, 10, -4 }, { -28605, 10, -4 }, { -22333, 10, -4 }, { -22346, 10, -4 }, { 15195, 10, -4 }, { 26034, 10, -4 }, { 29037, 10, -4 }, { 34447, 10, -4 }, { -15041, 10, -4 }, { -6671, 10, -4 }, { -26575, 10, -4 }, { -35385, 10, -4 }, { -22472, 10, -4 }, { -34802, 10, -4 }, { -35372, 10, -4 }, { -34781, 10, -4 }, { -22448, 10, -4 }, { -16332, 10, -4 }, { -2619, 10, -3 }, { -30942, 10, -4 }, { -26204, 10, -4 }, { -16355, 10, -4 }, { -30956, 10, -4 }, { 119, 10, -2 }, { 32761, 10, -4 }, { 35604, 10, -4 }, { 45246, 10, -4 } }, z { { -7, 10, -4 }, { -22, 10, -4 }, { 12271, 10, -4 }, { -1235, 10, -3 }, { 17, 10, -4 }, { 18, 10, -4 }, { 1, 10, -4 }, { 21, 10, -4 }, { 6, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { 23, 10, -4 }, { 12601, 10, -4 }, { -12609, 10, -4 }, { 12633, 10, -4 }, { -12578, 10, -4 }, { 2, 10, -4 }, { -1, 10, -3 }, { -8, 10, -4 }, { -15, 10, -4 }, { 33, 10, -4 }, { 19, 10, -4 }, { 27, 10, -4 }, { 13183, 10, -4 }, { 2167, 10, -3 }, { 1269, 10, -3 }, { -13182, 10, -4 }, { -12722, 10, -4 }, { -21673, 10, -4 }, { 21687, 10, -4 }, { 12777, 10, -4 }, { 13195, 10, -4 }, { -12715, 10, -4 }, { -21639, 10, -4 }, { -13134, 10, -4 }, { 6, 10, -4 }, { -9, 10, -4 }, { -11, 10, -4 }, { -22, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0380385700000001" }, { 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 { 890345, 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 { 4069, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "104564 63 18410579512901163045", "10967382 1 18410855434690972709", "1100329 8 17976256842167526843", "11680986 33 18268989778596171754", "116883 192 18270391677655191143", "12553582 1 18266462181874217683", "13140716 1 18266177236458326779", "14178342 30 18337942416369813880", "14223421 5 18412545388030524306", "14790565 3 17905065972878954993", "16945 1 18266459991198095687", "193761 8 18338517426237629761", "19591789 44 17977673330808145137", "20028762 73 17263860572336091759", "20510252 161 18270122447424805320", "20511035 2 18127395762114022638", "20645476 183 17248115136476516679", "20645477 70 17834105730326775487", "20739085 24 17829633973470776137", "20905425 154 18341615888886365750", "21421861 104 18260546701926672963", "21501502 16 18337670806579339486", "21524375 3 17616532857366514717", "23184049 29 18265328417586818042", "2334 1 18410293601318246099", "23388829 49 18268425922510113517", "23402539 116 18055344992926873260", "23419403 2 16463246473269795104", "23558518 356 18264201414136968555", "23559900 14 17550388441565033078", "238 59 17186394438167295759", "2748010 2 18340208496754358367", "3060560 45 17908130324353431775", "34934 24 18411978092155820311", "352729 6 17979636736953998277", "484985 159 15513280418800039002", "589210 1 18338516326704838034", "70251023 43 18341616984198861663", "7364860 26 18055909901538355584", "74978 22 18121220874531442142", "7832392 63 18194401087353294098", "81228 2 18408323255285997073", "9709674 26 18198055889536513638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39783, 10, -2 }, { 515, 10, -2 }, { 438, 10, -2 }, { 105, 10, -2 }, { 51, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { -127, 10, -2 }, { 1, 10, -2 }, { -146, 10, -2 }, { 0, 10, 0 }, { 28, 10, -2 }, { -75, 10, -2 }, { 1, 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 { 842871, 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 { 2255, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, 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 { "19", "1 1.46", "12 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "23 0.15", "3 -0.82", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.82", "5 -0.14", "6 -0.14", "7 0.14", "8 0.14", "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 { 3, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 7 13 14 hydrophobe", "3 8 15 16 hydrophobe", "4 1 2 3 4 anion", "6 10 11 17 18 19 20 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 20, 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 1 } } }