PC-Compounds ::= { { id { id cid 71296117 }, 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, 65, 66 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30 }, aid2 { 3, 4, 8, 20, 17, 22, 29, 66, 29, 12, 14, 44, 18, 54, 10, 11, 12, 31, 13, 32, 33, 15, 34, 35, 36, 37, 14, 38, 39, 40, 41, 16, 42, 43, 17, 45, 46, 47, 48, 19, 29, 49, 23, 50, 51, 21, 52, 53, 24, 55, 56, 27, 28, 25, 26, 30, 57, 58, 27, 59, 28, 60, 61, 62, 63, 64, 65 }, order { double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 18, above 8, top 19, bottom 29, below 49, 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, 65, 66 }, conformers { { x { { -30028, 10, -4 }, { 1467, 10, -3 }, { -25046, 10, -4 }, { -21085, 10, -4 }, { -68222, 10, -4 }, { -65347, 10, -4 }, { 9157, 10, -3 }, { -38689, 10, -4 }, { 67984, 10, -4 }, { 63293, 10, -4 }, { 58306, 10, -4 }, { 8221, 10, -3 }, { 73546, 10, -4 }, { 87492, 10, -4 }, { 4585, 10, -3 }, { 36054, 10, -4 }, { 23389, 10, -4 }, { -45856, 10, -4 }, { -40749, 10, -4 }, { -43097, 10, -4 }, { -37881, 10, -4 }, { 1227, 10, -4 }, { -26128, 10, -4 }, { -49083, 10, -4 }, { -21532, 10, -4 }, { -17046, 10, -4 }, { -7856, 10, -4 }, { -3369, 10, -4 }, { -60581, 10, -4 }, { -43996, 10, -4 }, { 6833, 10, -3 }, { 53654, 10, -4 }, { 61871, 10, -4 }, { 63216, 10, -4 }, { 55538, 10, -4 }, { 85701, 10, -4 }, { 82315, 10, -4 }, { 7057, 10, -3 }, { 73712, 10, -4 }, { 94675, 10, -4 }, { 87798, 10, -4 }, { 48696, 10, -4 }, { 40818, 10, -4 }, { 100868, 10, -4 }, { 40783, 10, -4 }, { 33367, 10, -4 }, { 18833, 10, -4 }, { 25859, 10, -4 }, { -44504, 10, -4 }, { -43056, 10, -4 }, { -46298, 10, -4 }, { -47542, 10, -4 }, { -50595, 10, -4 }, { -41369, 10, -4 }, { -29999, 10, -4 }, { -33272, 10, -4 }, { -53487, 10, -4 }, { -57062, 10, -4 }, { -28507, 10, -4 }, { -20488, 10, -4 }, { -433, 10, -3 }, { 334, 10, -3 }, { -39837, 10, -4 }, { -52172, 10, -4 }, { -36203, 10, -4 }, { -77777, 10, -4 } }, y { { 13457, 10, -4 }, { -28907, 10, -4 }, { 9967, 10, -4 }, { 18592, 10, -4 }, { -15048, 10, -4 }, { -973, 10, -4 }, { 9904, 10, -4 }, { 363, 10, -4 }, { 2403, 10, -4 }, { 17004, 10, -4 }, { -636, 10, -3 }, { 1339, 10, -4 }, { 25911, 10, -4 }, { 23943, 10, -4 }, { -9641, 10, -4 }, { -18134, 10, -4 }, { -21132, 10, -4 }, { -8843, 10, -4 }, { -23197, 10, -4 }, { 25336, 10, -4 }, { 38336, 10, -4 }, { -2753, 10, -3 }, { -24709, 10, -4 }, { 48597, 10, -4 }, { -27888, 10, -4 }, { -22939, 10, -4 }, { -29299, 10, -4 }, { -24349, 10, -4 }, { -7681, 10, -4 }, { 61476, 10, -4 }, { -1164, 10, -4 }, { 18022, 10, -4 }, { 20545, 10, -4 }, { -15809, 10, -4 }, { -1506, 10, -4 }, { -9021, 10, -4 }, { 3931, 10, -4 }, { 36415, 10, -4 }, { 23594, 10, -4 }, { 29921, 10, -4 }, { 27591, 10, -4 }, { -15019, 10, -4 }, { -424, 10, -4 }, { 8959, 10, -4 }, { -27561, 10, -4 }, { -13003, 10, -4 }, { -11543, 10, -4 }, { -26771, 10, -4 }, { -5753, 10, -4 }, { -26535, 10, -4 }, { -30102, 10, -4 }, { 27066, 10, -4 }, { 20877, 10, -4 }, { 306, 10, -4 }, { 42468, 10, -4 }, { 36375, 10, -4 }, { 50844, 10, -4 }, { 44463, 10, -4 }, { -29263, 10, -4 }, { -20547, 10, -4 }, { -31765, 10, -4 }, { -23162, 10, -4 }, { 59615, 10, -4 }, { 68678, 10, -4 }, { 66042, 10, -4 }, { -14281, 10, -4 } }, z { { 3499, 10, -4 }, { -6467, 10, -4 }, { -9661, 10, -4 }, { 13696, 10, -4 }, { -4297, 10, -4 }, { 13255, 10, -4 }, { 3161, 10, -4 }, { 10104, 10, -4 }, { 1541, 10, -4 }, { 1589, 10, -4 }, { -6384, 10, -4 }, { -4147, 10, -4 }, { 8549, 10, -4 }, { 2661, 10, -4 }, { 1797, 10, -4 }, { -6272, 10, -4 }, { 162, 10, -3 }, { 957, 10, -4 }, { 3031, 10, -4 }, { 1428, 10, -4 }, { -4495, 10, -4 }, { -4162, 10, -4 }, { 522, 10, -4 }, { -6081, 10, -4 }, { -12259, 10, -4 }, { 10959, 10, -4 }, { -14601, 10, -4 }, { 8618, 10, -4 }, { 4195, 10, -4 }, { -12358, 10, -4 }, { 11935, 10, -4 }, { 6685, 10, -4 }, { -8702, 10, -4 }, { -9045, 10, -4 }, { -15824, 10, -4 }, { -3354, 10, -4 }, { -14811, 10, -4 }, { 7596, 10, -4 }, { 19275, 10, -4 }, { 8377, 10, -4 }, { -7679, 10, -4 }, { 10923, 10, -4 }, { 4918, 10, -4 }, { -915, 10, -4 }, { -9295, 10, -4 }, { -15593, 10, -4 }, { 4418, 10, -4 }, { 1069, 10, -3 }, { -9463, 10, -4 }, { 13248, 10, -4 }, { -346, 10, -3 }, { 11282, 10, -4 }, { -5182, 10, -4 }, { 20018, 10, -4 }, { 1915, 10, -4 }, { -14253, 10, -4 }, { 3703, 10, -4 }, { -1236, 10, -3 }, { -20479, 10, -4 }, { 20987, 10, -4 }, { -24578, 10, -4 }, { 17074, 10, -4 }, { -22312, 10, -4 }, { -13387, 10, -4 }, { -6173, 10, -4 }, { -221, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FE47500000001" }, { 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 { 402223, 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 { 60972, 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 { "10625338 131 18412539887190340104", "10864689 126 18195252118629222444", "10883706 163 18334010635813913036", "11621639 148 18338808909649021187", "11621639 254 18271796965326829965", "13726171 33 18268435637884633937", "13911987 19 17060627697983008931", "14394314 77 18271534121744825433", "15276724 80 18413950590119834582", "15419008 145 18261944194960720928", "15604295 49 17986386914501384560", "19053607 189 18196637524253786440", "20058555 10 18412826889526086024", "23191077 185 18339633465232903106", "2838139 119 18340204081475763462", "44249763 50 17631438129393846506", "57527585 21 16556776349152542481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58193, 10, -2 }, { 2472, 10, -2 }, { 656, 10, -2 }, { 112, 10, -2 }, { 5789, 10, -2 }, { 1038, 10, -2 }, { -4, 10, -2 }, { 206, 10, -1 }, { 256, 10, -2 }, { -1125, 10, -2 }, { -236, 10, -2 }, { -78, 10, -2 }, { -8, 10, -2 }, { 268, 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 { 1154299, 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 { 3448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 99, 135, 125, 66, 116, 36, 79, 91, 110, 117, 64, 19, 47, 9, 102, 30, 123, 101, 67, 136, 37, 18, 46, 22, 39, 34, 84, 49, 128, 100, 10, 94, 90, 104, 140, 97, 28, 126, 120, 92, 95, 137, 59, 21, 78, 115, 69, 4, 96, 65, 55, 6, 87, 57, 98, 70, 35, 11, 108, 106, 29, 139, 89, 13, 15, 114, 45, 63, 103, 51, 58, 130, 77, 134, 26, 88, 105, 85, 132, 3, 111, 107, 141, 41, 138, 118, 43, 86, 56, 53, 71, 31, 7, 16, 68, 60, 54, 124, 74, 61, 112, 76, 127, 131, 14, 27, 93, 119, 121, 129, 24, 5, 109, 8, 52, 82, 20, 38, 40, 2, 12, 113, 81, 142, 72, 73, 25, 133, 42, 50, 80, 44, 122, 32, 83, 62, 48, 23, 33, 17, 75 } } } } }, 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 { "28", "1 1.33", "12 0.27", "14 0.27", "17 0.28", "18 0.42", "19 0.14", "2 -0.36", "20 0.11", "22 0.08", "23 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.66", "3 -0.65", "4 -0.65", "44 0.36", "5 -0.65", "54 0.42", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "66 0.5", "7 -0.9", "8 -0.91" } }, { 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 { 152, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 5 6 29 anion", "6 22 23 25 26 27 28 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }