PC-Compounds ::= { { id { id cid 70607862 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 12, 10, 18, 13, 16, 38, 16, 17, 9, 11, 13, 10, 17, 34, 10, 26, 13, 12, 16, 27, 14, 15, 28, 29, 30, 31, 32, 33, 19, 35, 36, 37, 20, 39, 40, 21, 22, 23, 41, 24, 42, 25, 43, 25, 44, 45 }, order { single, single, single, single, double, single, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 9, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 12, bottom 16, below 27, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -17081, 10, -4 }, { -8706, 10, -4 }, { -4885, 10, -4 }, { -35095, 10, -4 }, { -44994, 10, -4 }, { 18745, 10, -4 }, { -21489, 10, -4 }, { 5504, 10, -4 }, { -19859, 10, -4 }, { -7365, 10, -4 }, { -24797, 10, -4 }, { -27831, 10, -4 }, { -10456, 10, -4 }, { -23674, 10, -4 }, { -42392, 10, -4 }, { -36073, 10, -4 }, { 17602, 10, -4 }, { -10463, 10, -4 }, { 29307, 10, -4 }, { 36933, 10, -4 }, { 33258, 10, -4 }, { 47675, 10, -4 }, { 40325, 10, -4 }, { 54742, 10, -4 }, { 51067, 10, -4 }, { -28425, 10, -4 }, { -15968, 10, -4 }, { -29636, 10, -4 }, { -13139, 10, -4 }, { -25152, 10, -4 }, { -4583, 10, -3 }, { -4913, 10, -3 }, { -43731, 10, -4 }, { 5624, 10, -4 }, { -9714, 10, -4 }, { -2692, 10, -4 }, { -20345, 10, -4 }, { -42424, 10, -4 }, { 26102, 10, -4 }, { 35948, 10, -4 }, { 24889, 10, -4 }, { 50626, 10, -4 }, { 37458, 10, -4 }, { 63103, 10, -4 }, { 56568, 10, -4 } }, y { { -414, 10, -4 }, { 31518, 10, -4 }, { 492, 10, -3 }, { -26245, 10, -4 }, { -5791, 10, -4 }, { 17943, 10, -4 }, { 3408, 10, -4 }, { 14696, 10, -4 }, { 11786, 10, -4 }, { 17707, 10, -4 }, { -10601, 10, -4 }, { -1292, 10, -3 }, { 8178, 10, -4 }, { -26963, 10, -4 }, { -10233, 10, -4 }, { -13599, 10, -4 }, { 15092, 10, -4 }, { 40752, 10, -4 }, { 11525, 10, -4 }, { -582, 10, -4 }, { -1329, 10, -3 }, { 915, 10, -4 }, { -24503, 10, -4 }, { -10295, 10, -4 }, { -23006, 10, -4 }, { 18421, 10, -4 }, { -16301, 10, -4 }, { -34565, 10, -4 }, { -28999, 10, -4 }, { -28416, 10, -4 }, { -312, 10, -4 }, { -17612, 10, -4 }, { -10953, 10, -4 }, { 12243, 10, -4 }, { 50862, 10, -4 }, { 39516, 10, -4 }, { 39605, 10, -4 }, { -28415, 10, -4 }, { 9989, 10, -4 }, { 20259, 10, -4 }, { -14581, 10, -4 }, { 10761, 10, -4 }, { -34399, 10, -4 }, { -9131, 10, -4 }, { -31735, 10, -4 } }, z { { 2076, 10, -3 }, { -3214, 10, -4 }, { -21216, 10, -4 }, { -16996, 10, -4 }, { -15183, 10, -4 }, { -11623, 10, -4 }, { -4512, 10, -4 }, { 7148, 10, -4 }, { 7405, 10, -4 }, { 739, 10, -4 }, { -2861, 10, -4 }, { 12097, 10, -4 }, { -10979, 10, -4 }, { 16517, 10, -4 }, { 16136, 10, -4 }, { -12216, 10, -4 }, { 271, 10, -4 }, { 7418, 10, -4 }, { 9225, 10, -4 }, { 453, 10, -3 }, { 8951, 10, -4 }, { -424, 10, -3 }, { 4601, 10, -4 }, { -859, 10, -3 }, { -417, 10, -3 }, { 888, 10, -3 }, { -6069, 10, -4 }, { 11343, 10, -4 }, { 14271, 10, -4 }, { 27281, 10, -4 }, { 13003, 10, -4 }, { 11632, 10, -4 }, { 26996, 10, -4 }, { 17017, 10, -4 }, { 3325, 10, -4 }, { 15016, 10, -4 }, { 11942, 10, -4 }, { -23143, 10, -4 }, { 19601, 10, -4 }, { 9531, 10, -4 }, { 15764, 10, -4 }, { -7769, 10, -4 }, { 8037, 10, -4 }, { -15423, 10, -4 }, { -7559, 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 "043563F600000001" }, { 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 { 656564, 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 { 59614, 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 { "10498660 4 16443064989388229738", "10616163 171 18265339404698593834", "10670039 82 10229741329863073418", "10928967 22 18271817765885897934", "11725454 13 13469587460232207849", "11991303 11 18044938957342559989", "12553582 1 18335421287635869082", "12596599 1 17775294871437752390", "12596602 18 16486970730843071874", "12633257 1 16988295234421603259", "12788726 201 18265041445273534481", "13103583 49 17561094604641425194", "13533116 47 18129378370668324699", "13544653 18 18409728486817144356", "13690498 29 18268445546690579588", "13911987 19 17612885102882978132", "14251757 17 17313652837152098475", "15537594 2 18341343278843681118", "17357779 13 18186803595281340626", "20775530 9 17972326380104172682", "21864079 5 8141549910550622775", "235170 7 16732700554269537854", "23559900 14 18115303509383988820", "23598288 3 18267604445374856364", "3027735 51 18264483984267315891", "46194498 28 16879640511817254903", "463206 1 18265611159595062546", "474 4 8718565903462100675", "5309563 4 18337962297451965970", "59025328 239 17697563900759089517", "613672 6 18335410322610664682", "9709674 26 18335415773082587480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47903, 10, -2 }, { 1014, 10, -2 }, { 355, 10, -2 }, { 176, 10, -2 }, { 1092, 10, -2 }, { 199, 10, -2 }, { -14, 10, -2 }, { -828, 10, -2 }, { -135, 10, -2 }, { -101, 10, -2 }, { 43, 10, -2 }, { -186, 10, -2 }, { -6, 10, -1 }, { -19, 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 { 100404, 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 { 2733, 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, 21, 48, 22, 59, 40, 57, 42, 54, 61, 37, 19, 27, 65, 46, 5, 62, 9, 58, 30, 35, 33, 69, 7, 43, 32, 64, 53, 17, 52, 15, 12, 47, 66, 63, 50, 16, 45, 13, 56, 23, 3, 70, 68, 44, 24, 8, 55, 25, 4, 11, 31, 36, 67, 14, 26, 51, 60, 28, 6, 38, 34, 20, 18, 49, 29, 2, 41, 10, 39 } } } } }, 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 -0.45", "10 0.54", "11 0.36", "12 0.23", "13 0.58", "16 0.66", "17 0.57", "18 0.28", "19 0.2", "2 -0.54", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "34 0.37", "38 0.5", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.57", "7 -0.59", "8 -0.65", "9 0.44" } }, { 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 { 68, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 12 14 15 hydrophobe", "3 4 5 16 anion", "4 7 9 10 13 rings", "6 20 21 22 23 24 25 rings", "7 1 7 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }