PC-Compounds ::= { { id { id cid 70994671 }, 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 }, element { 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 42, 18, 4, 5, 7, 19, 8, 9, 10, 6, 20, 21, 11, 12, 22, 13, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 15, 38, 16, 39, 17, 40, 17, 41, 18 }, order { single, single, double, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 19, 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 }, conformers { { x { { 44748, 10, -4 }, { 48588, 10, -4 }, { -16841, 10, -4 }, { -2236, 10, -3 }, { -23954, 10, -4 }, { -20462, 10, -4 }, { -1624, 10, -4 }, { -37574, 10, -4 }, { -1549, 10, -3 }, { -18998, 10, -4 }, { -24044, 10, -4 }, { -27783, 10, -4 }, { 6322, 10, -4 }, { 4312, 10, -4 }, { 20205, 10, -4 }, { 18195, 10, -4 }, { 26142, 10, -4 }, { 40617, 10, -4 }, { -194, 10, -2 }, { -22272, 10, -4 }, { -34785, 10, -4 }, { -9739, 10, -4 }, { -4317, 10, -3 }, { -40839, 10, -4 }, { -4052, 10, -3 }, { -4841, 10, -4 }, { -16643, 10, -4 }, { -19988, 10, -4 }, { -8216, 10, -4 }, { -22922, 10, -4 }, { -2347, 10, -3 }, { -17814, 10, -4 }, { -22437, 10, -4 }, { -3454, 10, -3 }, { -25042, 10, -4 }, { -25172, 10, -4 }, { -38649, 10, -4 }, { 1867, 10, -4 }, { -1467, 10, -4 }, { 26219, 10, -4 }, { 22405, 10, -4 }, { 54521, 10, -4 } }, y { { 6804, 10, -4 }, { -2336, 10, -4 }, { -3307, 10, -4 }, { -17474, 10, -4 }, { 8685, 10, -4 }, { 22689, 10, -4 }, { -2101, 10, -4 }, { -19018, 10, -4 }, { -2863, 10, -3 }, { -20199, 10, -4 }, { 24145, 10, -4 }, { 33422, 10, -4 }, { -6509, 10, -4 }, { 3405, 10, -4 }, { -541, 10, -3 }, { 4504, 10, -4 }, { 95, 10, -4 }, { 1235, 10, -4 }, { -2503, 10, -4 }, { 8563, 10, -4 }, { 7434, 10, -4 }, { 24625, 10, -4 }, { -12509, 10, -4 }, { -29282, 10, -4 }, { -16568, 10, -4 }, { -29634, 10, -4 }, { -26881, 10, -4 }, { -38399, 10, -4 }, { -20407, 10, -4 }, { -29953, 10, -4 }, { -12699, 10, -4 }, { 17708, 10, -4 }, { 34439, 10, -4 }, { 21604, 10, -4 }, { 32828, 10, -4 }, { 4345, 10, -3 }, { 3228, 10, -3 }, { -10684, 10, -4 }, { 673, 10, -3 }, { -8873, 10, -4 }, { 8801, 10, -4 }, { 7525, 10, -4 } }, z { { -12199, 10, -4 }, { 8255, 10, -4 }, { 2742, 10, -4 }, { -1728, 10, -4 }, { -4194, 10, -4 }, { 1406, 10, -4 }, { 1887, 10, -4 }, { 111, 10, -4 }, { 6513, 10, -4 }, { -16576, 10, -4 }, { 16205, 10, -4 }, { -6716, 10, -4 }, { 1247, 10, -3 }, { -9472, 10, -4 }, { 11693, 10, -4 }, { -10248, 10, -4 }, { 334, 10, -4 }, { -483, 10, -4 }, { 13402, 10, -4 }, { -15018, 10, -4 }, { -2991, 10, -4 }, { 326, 10, -4 }, { -668, 10, -3 }, { -1928, 10, -4 }, { 10374, 10, -4 }, { 4208, 10, -4 }, { 17265, 10, -4 }, { 4347, 10, -4 }, { -18436, 10, -4 }, { -19702, 10, -4 }, { -23174, 10, -4 }, { 22482, 10, -4 }, { 19593, 10, -4 }, { 18027, 10, -4 }, { -17302, 10, -4 }, { -3168, 10, -4 }, { -5945, 10, -4 }, { 21456, 10, -4 }, { -18027, 10, -4 }, { 20058, 10, -4 }, { -19294, 10, -4 }, { -1265, 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 "043B4AEF00000001" }, { 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 { 56966, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3563, 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 { "12138202 97 18059007285432654613", "12173636 292 18337381656501235383", "12403814 3 17774439519883446255", "12491281 212 18259990349037541608", "12500047 106 18270110215436437136", "12553582 1 18194391410861119747", "12714826 92 18059862800110938338", "12788726 201 18336537283575227139", "13583140 156 17631712921285101434", "13681431 1 17621021489038159517", "14289901 80 18272364326274967210", "15534591 1 18334577893365889145", "15906896 17 18410848829252778831", "16752209 62 18338217320178248223", "16945 1 17824525581764562155", "1741750 31 18199188395076729248", "19026448 4 17988924470824839502", "200 152 17895751927937608059", "20510252 161 18412544318947671203", "20600515 1 17701273640200969275", "20645477 56 18343026553583102792", "20645477 70 15141223444103849042", "21339142 126 18272085045652336239", "21524375 3 18125434207806131109", "22094290 60 18341333383175519590", "22112679 90 18195265509930679173", "23402539 116 18342170103219224431", "23493267 7 17988929912173961338", "23557571 272 18202014243445516988", "23558518 356 18261112911718456715", "23559900 14 18265326390973943776", "23598291 2 17968927579367094186", "559249 180 18267862788332677434", "59755656 520 17986120608531231929", "6049 1 17774995834439560264", "633830 44 17386299701204002598", "6992083 37 17968099676917433604", "7615 1 17968078816672480224", "7832392 63 18261672554704802236", "81228 2 18341342170905233345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35869, 10, -2 }, { 712, 10, -2 }, { 31, 10, -1 }, { 135, 10, -2 }, { 903, 10, -2 }, { 105, 10, -2 }, { 1, 10, -2 }, { 79, 10, -2 }, { -32, 10, -2 }, { -516, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { 6, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 725781, 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 { 2111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 27, 20, 23, 26, 24, 4, 18, 17, 14, 2, 19, 10, 7, 22, 13, 8, 25, 11, 5, 9, 3, 12, 6, 15, 16, 21 } } } } }, 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 -0.65", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.57", "3 0.14", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.5", "7 -0.14" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "3 1 2 18 anion", "3 6 11 12 hydrophobe", "4 3 4 5 6 hydrophobe", "4 4 8 9 10 hydrophobe", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }