PC-Compounds ::= { { id { id cid 73686484 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 11, 37, 11, 6, 9, 10, 19, 21, 7, 11, 26, 8, 27, 28, 9, 29, 30, 31, 32, 12, 13, 14, 33, 15, 34, 16, 35, 16, 36, 17, 18, 38, 19, 39, 21, 22, 23, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 26, parity any, type tetrahedral }, planar { left 17, ltop 16, lbottom 38, right 18, rtop 19, rbottom 39, parity any, type planar } }, 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 }, conformers { { x { { -42243, 10, -4 }, { 56108, 10, -4 }, { 52533, 10, -4 }, { 45232, 10, -4 }, { -41169, 10, -4 }, { 53266, 10, -4 }, { 67151, 10, -4 }, { 67821, 10, -4 }, { 53585, 10, -4 }, { 31421, 10, -4 }, { 5386, 10, -3 }, { 24128, 10, -4 }, { 24771, 10, -4 }, { 10186, 10, -4 }, { 10828, 10, -4 }, { 3535, 10, -4 }, { -11004, 10, -4 }, { -19098, 10, -4 }, { -33827, 10, -4 }, { -57202, 10, -4 }, { -546, 10, -2 }, { -70295, 10, -4 }, { -65509, 10, -4 }, { -80908, 10, -4 }, { -78569, 10, -4 }, { 49387, 10, -4 }, { 67783, 10, -4 }, { 7533, 10, -3 }, { 75207, 10, -4 }, { 70423, 10, -4 }, { 51286, 10, -4 }, { 5247, 10, -3 }, { 28856, 10, -4 }, { 30047, 10, -4 }, { 496, 10, -3 }, { 5813, 10, -4 }, { 56539, 10, -4 }, { -15491, 10, -4 }, { -14763, 10, -4 }, { -72197, 10, -4 }, { -63796, 10, -4 }, { -91121, 10, -4 }, { -8695, 10, -3 } }, y { { -17919, 10, -4 }, { -28044, 10, -4 }, { -14934, 10, -4 }, { 5945, 10, -4 }, { 7847, 10, -4 }, { -5039, 10, -4 }, { 11, 10, -2 }, { 11852, 10, -4 }, { 17326, 10, -4 }, { 6309, 10, -4 }, { -16213, 10, -4 }, { -4955, 10, -4 }, { 17939, 10, -4 }, { -4586, 10, -4 }, { 18307, 10, -4 }, { 7043, 10, -4 }, { 7427, 10, -4 }, { -3425, 10, -4 }, { -3033, 10, -4 }, { -9344, 10, -4 }, { 439, 10, -3 }, { -14407, 10, -4 }, { 13353, 10, -4 }, { -5322, 10, -4 }, { 8381, 10, -4 }, { -8618, 10, -4 }, { 5799, 10, -4 }, { -6118, 10, -4 }, { 19607, 10, -4 }, { 7367, 10, -4 }, { 21022, 10, -4 }, { 25476, 10, -4 }, { -14207, 10, -4 }, { 26942, 10, -4 }, { -13524, 10, -4 }, { 27458, 10, -4 }, { -35501, 10, -4 }, { 17339, 10, -4 }, { -13383, 10, -4 }, { -25094, 10, -4 }, { 24079, 10, -4 }, { -9033, 10, -4 }, { 15297, 10, -4 } }, z { { 142, 10, -4 }, { -2737, 10, -4 }, { 15564, 10, -4 }, { -1088, 10, -4 }, { -285, 10, -4 }, { -6462, 10, -4 }, { -8389, 10, -4 }, { 2355, 10, -4 }, { 2768, 10, -4 }, { -102, 10, -3 }, { 3484, 10, -4 }, { -4831, 10, -4 }, { 2863, 10, -4 }, { -4761, 10, -4 }, { 2933, 10, -4 }, { -878, 10, -4 }, { -804, 10, -4 }, { -49, 10, -3 }, { -239, 10, -4 }, { 267, 10, -4 }, { 3, 10, -4 }, { 578, 10, -4 }, { 51, 10, -4 }, { 618, 10, -4 }, { 358, 10, -4 }, { -16068, 10, -4 }, { -18282, 10, -4 }, { -7508, 10, -4 }, { 135, 10, -4 }, { 12017, 10, -4 }, { 12819, 10, -4 }, { -4479, 10, -4 }, { -7966, 10, -4 }, { 5868, 10, -4 }, { -8034, 10, -4 }, { 5992, 10, -4 }, { 3622, 10, -4 }, { -877, 10, -4 }, { -108, 10, -4 }, { 782, 10, -4 }, { -15, 10, -3 }, { 856, 10, -4 }, { 395, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04645DD400000001" }, { 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 { 722484, 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 { 45799, 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 { "100830 39 18338798914949406309", "10299344 5 18260550026225811743", "10411042 1 18196092137270989934", "11135609 127 17750522952522593884", "11315181 36 18060706113504280089", "11524674 6 17203326732804945799", "117089 54 17698456425561700454", "11719270 70 17917712387590052207", "11991303 11 13262690248183356985", "12166972 35 18408888464440312265", "12236239 1 18412826889220150433", "12516196 113 18273215308918884329", "13533116 47 18261391110120150906", "13685833 64 18410294717993678453", "13885169 127 18410856551804586301", "14170010 4 18411419540017191308", "14251764 18 18410855473582749997", "14251764 46 17095524010946305333", "14933364 13 18410856572910034277", "15183329 4 18411703170982582161", "15352257 5 18334012796018932071", "15419008 47 16271923792463719393", "15461852 350 16988839506580346469", "15849732 13 18131915978880470437", "16120349 18 18262517108226023300", "19841028 212 18335700491192805706", "20281389 69 18408040706604573965", "21130935 74 18342458136294855139", "21150785 3 16081088198949104791", "21267235 1 18343589546433494933", "21315763 28 18413108390420397477", "21792934 111 18271514317892735816", "23516275 137 18263945257719175619", "23522609 53 18119278149208007957", "23536379 177 18409730668766136257", "23559900 14 18341325699938203657", "23569943 247 17532925013711675331", "255183 451 18127139576886498534", "3004659 81 18408605868038631448", "335352 9 18413108390014228965", "34797466 226 16128662972484042408", "3545911 37 18413389856675382637", "397830 11 14619932959097465655", "4073 2 18042689583672998762", "4340502 62 17676481770830183602", "465052 167 18343585131882107782", "5104073 3 18201716207359867112", "59755656 215 18410014321286082247", "59755656 520 17894627089615785603", "6441014 3 16834053265498990246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49664, 10, -2 }, { 2509, 10, -2 }, { 2, 10, 0 }, { 76, 10, -2 }, { 19, 10, 0 }, { 57, 10, -2 }, { 8, 10, -2 }, { 282, 10, -2 }, { 41, 10, -2 }, { -176, 10, -2 }, { 22, 10, -2 }, { -75, 10, -2 }, { 13, 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 { 107665, 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 { 2728, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 8, 2, 7, 6, 4, 10, 5, 3 } } } } }, 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 { "34", "1 -0.08", "10 0.1", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.18", "18 -0.11", "19 0.33", "2 -0.65", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 0.43", "9 0.37" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 11 anion", "5 1 5 19 20 21 rings", "5 4 6 7 8 9 rings", "6 10 12 13 14 15 16 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }