PC-Compounds ::= { { id { id cid 63238532 }, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 18, 14, 20, 16, 21, 6, 8, 23, 13, 17, 7, 9, 22, 11, 12, 10, 24, 25, 28, 29, 30, 13, 26, 27, 14, 31, 15, 32, 16, 16, 33, 18, 19, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 22, 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 }, conformers { { x { { 36242, 10, -4 }, { -31161, 10, -4 }, { -44382, 10, -4 }, { 4773, 10, -4 }, { 44577, 10, -4 }, { -6613, 10, -4 }, { -16582, 10, -4 }, { 14228, 10, -4 }, { -12782, 10, -4 }, { 26191, 10, -4 }, { -19271, 10, -4 }, { -23224, 10, -4 }, { 35998, 10, -4 }, { -28604, 10, -4 }, { -32554, 10, -4 }, { -35245, 10, -4 }, { 51942, 10, -4 }, { 4886, 10, -3 }, { 62274, 10, -4 }, { -23942, 10, -4 }, { -50726, 10, -4 }, { -2798, 10, -4 }, { 9522, 10, -4 }, { 17861, 10, -4 }, { 9442, 10, -4 }, { 3145, 10, -3 }, { 22761, 10, -4 }, { -16288, 10, -4 }, { -5487, 10, -4 }, { -21359, 10, -4 }, { -1382, 10, -3 }, { -21238, 10, -4 }, { -37317, 10, -4 }, { 53246, 10, -4 }, { 71041, 10, -4 }, { 58428, 10, -4 }, { 65501, 10, -4 }, { -27213, 10, -4 }, { -26363, 10, -4 }, { -13168, 10, -4 }, { -56714, 10, -4 }, { -43521, 10, -4 }, { -57665, 10, -4 } }, y { { 10721, 10, -4 }, { 19825, 10, -4 }, { 1646, 10, -3 }, { -23033, 10, -4 }, { -1464, 10, -4 }, { -21778, 10, -4 }, { -11651, 10, -4 }, { -12249, 10, -4 }, { -3575, 10, -3 }, { -13484, 10, -4 }, { -488, 10, -4 }, { -13345, 10, -4 }, { -2202, 10, -4 }, { 8978, 10, -4 }, { -3877, 10, -4 }, { 7285, 10, -4 }, { 10147, 10, -4 }, { 18038, 10, -4 }, { 13081, 10, -4 }, { 20801, 10, -4 }, { 13985, 10, -4 }, { -19035, 10, -4 }, { -31926, 10, -4 }, { -1232, 10, -3 }, { -2523, 10, -4 }, { -22937, 10, -4 }, { -13835, 10, -4 }, { -40076, 10, -4 }, { -42685, 10, -4 }, { -35276, 10, -4 }, { 335, 10, -4 }, { -21951, 10, -4 }, { -5838, 10, -4 }, { 27444, 10, -4 }, { 6723, 10, -4 }, { 11179, 10, -4 }, { 23532, 10, -4 }, { 30014, 10, -4 }, { 12547, 10, -4 }, { 21782, 10, -4 }, { 4818, 10, -4 }, { 14039, 10, -4 }, { 22265, 10, -4 } }, z { { 17877, 10, -4 }, { -15011, 10, -4 }, { 9206, 10, -4 }, { 1285, 10, -4 }, { -3343, 10, -4 }, { -8001, 10, -4 }, { -3478, 10, -4 }, { -869, 10, -4 }, { -9938, 10, -4 }, { 8574, 10, -4 }, { -11399, 10, -4 }, { 8671, 10, -4 }, { 659, 10, -3 }, { -7173, 10, -4 }, { 12898, 10, -4 }, { 4975, 10, -4 }, { -2027, 10, -4 }, { 8856, 10, -4 }, { -12159, 10, -4 }, { -27274, 10, -4 }, { 21739, 10, -4 }, { -17937, 10, -4 }, { -264, 10, -4 }, { -1123, 10, -3 }, { 818, 10, -4 }, { 6707, 10, -4 }, { 18994, 10, -4 }, { -499, 10, -4 }, { -14279, 10, -4 }, { -16747, 10, -4 }, { -2074, 10, -3 }, { 15004, 10, -4 }, { 22442, 10, -4 }, { 11877, 10, -4 }, { -10574, 10, -4 }, { -2223, 10, -3 }, { -11715, 10, -4 }, { -32206, 10, -4 }, { -34056, 10, -4 }, { -25554, 10, -4 }, { 2149, 10, -3 }, { 29989, 10, -4 }, { 23528, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C4F18400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 52597, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35526, 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 18341880927286959104", "105312 117 18060140964005578214", "11595378 159 16660639640137208052", "12363563 72 8214137486362315570", "12390115 104 18202013135264891899", "12596602 18 15213021561587096888", "12892183 10 16805603612134049003", "13544653 18 8430310255818219594", "13583140 156 16588569972808885852", "1420 369 11169911680326109248", "14341114 328 17095246942711555192", "14848178 5 9943812175296379152", "14950920 106 15864335927464529264", "151778 21 18340204090371471130", "15342168 16 18129664093515319107", "15880784 105 13190334673867724904", "17834072 32 18272653458703574050", "18186145 218 17988640865534119186", "18785283 64 18053670178783213003", "20645477 56 18341052994857508254", "21120745 212 17834967742557270751", "21315763 87 12324245000976762576", "21315764 119 14404912344784062113", "21864079 5 17968365866817499268", "22182937 141 18272365433690987211", "23559900 14 16881335667317633487", "23572383 38 10303808761972413572", "27216 239 18259978275842358767", "283562 15 18125708234883218199", "312425 83 15482374448365831216", "3187 122 17095526150024973621", "392239 28 16298966340872871553", "474 4 17916021270435208227", "4921388 177 13110958768857637815", "5252454 2 18411695491697276778", "57724786 102 18268716017486336890", "633830 44 17774441564483324527", "7808743 9 18261674882856463222", "9862522 239 18115012056875860028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 1252, 10, -2 }, { 298, 10, -2 }, { 199, 10, -2 }, { 1454, 10, -2 }, { 197, 10, -2 }, { 5, 10, -1 }, { -97, 10, -1 }, { -215, 10, -2 }, { -185, 10, -2 }, { 87, 10, -2 }, { -169, 10, -2 }, { -143, 10, -2 }, { -15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 844035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 119, 52, 56, 14, 33, 51, 120, 41, 67, 121, 99, 6, 38, 28, 60, 125, 91, 50, 39, 32, 82, 93, 110, 118, 58, 102, 133, 135, 78, 101, 12, 34, 63, 75, 90, 97, 84, 5, 3, 69, 13, 37, 86, 44, 30, 113, 123, 31, 29, 66, 95, 100, 10, 59, 57, 53, 128, 134, 47, 26, 88, 122, 94, 106, 129, 9, 72, 4, 35, 20, 11, 130, 23, 79, 73, 105, 131, 83, 40, 80, 96, 109, 116, 87, 68, 18, 21, 132, 98, 46, 19, 108, 8, 24, 16, 115, 49, 76, 124, 1, 81, 61, 55, 36, 74, 70, 77, 111, 112, 65, 107, 17, 89, 85, 27, 92, 62, 71, 114, 45, 42, 117, 7, 103, 15, 48, 64, 136, 22, 54, 104, 25, 43, 127, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 0.18", "11 -0.15", "12 -0.15", "13 0.2", "14 0.08", "15 -0.15", "16 0.08", "17 0.05", "18 -0.11", "19 0.18", "2 -0.36", "20 0.28", "21 0.28", "23 0.36", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.9", "5 -0.57", "6 0.41", "7 -0.14", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 13 17 18 rings", "6 7 11 12 14 15 16 rings" } } }, count { heavy-atom 21, 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 2 } } }