PC-Compounds ::= { { id { id cid 44246387 }, 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 }, element { s, o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 15, 21, 24, 23, 25, 9, 13, 16, 11, 12, 17, 9, 12, 32, 15, 16, 35, 10, 11, 15, 26, 27, 28, 29, 14, 30, 31, 18, 33, 34, 36, 37, 38, 19, 20, 21, 39, 22, 40, 23, 23, 41, 42, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -9742, 10, -4 }, { 27117, 10, -4 }, { -23374, 10, -4 }, { -48339, 10, -4 }, { 9145, 10, -4 }, { 40618, 10, -4 }, { 26127, 10, -4 }, { 10402, 10, -4 }, { 20559, 10, -4 }, { 2668, 10, -3 }, { 38969, 10, -4 }, { 37998, 10, -4 }, { 3154, 10, -4 }, { -4795, 10, -4 }, { 21616, 10, -4 }, { 3752, 10, -4 }, { 53754, 10, -4 }, { -16385, 10, -4 }, { -1457, 10, -3 }, { -2891, 10, -3 }, { -2528, 10, -3 }, { -39621, 10, -4 }, { -37807, 10, -4 }, { -10266, 10, -4 }, { -60803, 10, -4 }, { 47758, 10, -4 }, { 3827, 10, -3 }, { 37218, 10, -4 }, { 46561, 10, -4 }, { 11055, 10, -4 }, { -3391, 10, -4 }, { 22374, 10, -4 }, { -8616, 10, -4 }, { 1521, 10, -4 }, { 6642, 10, -4 }, { 54571, 10, -4 }, { 55261, 10, -4 }, { 61887, 10, -4 }, { -4647, 10, -4 }, { -30432, 10, -4 }, { -49051, 10, -4 }, { -10561, 10, -4 }, { -2928, 10, -4 }, { -7338, 10, -4 }, { -68039, 10, -4 }, { -64592, 10, -4 }, { -60206, 10, -4 } }, y { { 14471, 10, -4 }, { -17835, 10, -4 }, { -23804, 10, -4 }, { -1301, 10, -3 }, { 13686, 10, -4 }, { -7355, 10, -4 }, { 12767, 10, -4 }, { -2116, 10, -4 }, { 7888, 10, -4 }, { -2766, 10, -4 }, { -9545, 10, -4 }, { 6791, 10, -4 }, { 2519, 10, -3 }, { 21028, 10, -4 }, { -8387, 10, -4 }, { 8718, 10, -4 }, { -11619, 10, -4 }, { 11928, 10, -4 }, { -1902, 10, -4 }, { 17345, 10, -4 }, { -10314, 10, -4 }, { 8933, 10, -4 }, { -4897, 10, -4 }, { -28519, 10, -4 }, { -6676, 10, -4 }, { -5941, 10, -4 }, { -20372, 10, -4 }, { 7941, 10, -4 }, { 12898, 10, -4 }, { 32327, 10, -4 }, { 30811, 10, -4 }, { 2117, 10, -3 }, { 30051, 10, -4 }, { 16141, 10, -4 }, { -5768, 10, -4 }, { -10292, 10, -4 }, { -22281, 10, -4 }, { -6035, 10, -4 }, { -5561, 10, -4 }, { 28106, 10, -4 }, { 1384, 10, -3 }, { -3945, 10, -3 }, { -25151, 10, -4 }, { -25963, 10, -4 }, { -14613, 10, -4 }, { -1169, 10, -4 }, { -425, 10, -4 } }, z { { 26861, 10, -4 }, { 24743, 10, -4 }, { -6285, 10, -4 }, { -556, 10, -4 }, { 6568, 10, -4 }, { -14068, 10, -4 }, { -11192, 10, -4 }, { 24134, 10, -4 }, { 625, 10, -4 }, { 6392, 10, -4 }, { 411, 10, -4 }, { -17086, 10, -4 }, { -448, 10, -4 }, { -12802, 10, -4 }, { 19156, 10, -4 }, { 18578, 10, -4 }, { -1875, 10, -3 }, { -9549, 10, -4 }, { -9419, 10, -4 }, { -6665, 10, -4 }, { -6403, 10, -4 }, { -3652, 10, -4 }, { -352, 10, -3 }, { -9344, 10, -4 }, { 2273, 10, -4 }, { 5926, 10, -4 }, { 2012, 10, -4 }, { -27961, 10, -4 }, { -13923, 10, -4 }, { -3077, 10, -4 }, { 6278, 10, -4 }, { -15376, 10, -4 }, { -17754, 10, -4 }, { -20303, 10, -4 }, { 3284, 10, -3 }, { -29593, 10, -4 }, { -16738, 10, -4 }, { -13979, 10, -4 }, { -11817, 10, -4 }, { -6713, 10, -4 }, { -1505, 10, -4 }, { -8767, 10, -4 }, { -1938, 10, -4 }, { -19585, 10, -4 }, { 4406, 10, -4 }, { -6404, 10, -4 }, { 11248, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A3257300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 906833, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55867, 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 { "10369192 42 17412442999473606960", "11140007 195 17632297895450787233", "11725454 13 13045949027390442116", "12553582 1 18335687373723639455", "12633257 1 17630580496969430523", "12788726 201 18117842101259585737", "13009979 54 17753588184291272834", "13103583 49 15339121238355586143", "13402501 40 18131077000000719998", "13726171 33 18336554806746908780", "14251740 79 18129677279118094414", "15527383 91 15267341825476367632", "15537594 2 18040721325068701633", "16752209 62 18270388391904963133", "17349148 13 18198610211960921415", "17492 54 15719400554842113436", "17804303 29 18343018913258250533", "19319366 153 17676482891141992818", "20465049 17 18261402181849773751", "20600515 1 18058144207707846528", "21731516 1 18043785732594543605", "23175994 123 17346597461031624761", "23184049 59 14405186179198361381", "23227448 37 12108659370703392646", "23559900 14 18059572563717448725", "23598291 2 17387685016455223724", "238 59 17095245808929846696", "2637199 183 18040438793351038682", "3027735 51 17058110808508210934", "3323516 105 17240484740622827673", "465052 167 18187364368266591443", "513202 73 14259697615875106596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48081, 10, -2 }, { 953, 10, -2 }, { 249, 10, -2 }, { 228, 10, -2 }, { 26, 10, -1 }, { 61, 10, -2 }, { 127, 10, -2 }, { 543, 10, -2 }, { -224, 10, -2 }, { 8, 10, -1 }, { 6, 10, -2 }, { -2, 10, 0 }, { -75, 10, -2 }, { 54, 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 { 1007388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2747, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 22, 29, 3, 6, 20, 25, 12, 11, 24, 9, 28, 16, 5, 2, 21, 23, 26, 8, 15, 10, 19, 14, 4, 27, 7, 18, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.38", "10 -0.12", "11 0.41", "12 0.64", "13 0.3", "14 0.14", "15 0.62", "16 0.5", "17 0.27", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.28", "3 -0.36", "32 0.4", "35 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.47", "6 -0.81", "7 -0.87", "8 -0.49", "9 0.21" } }, { 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 { 58, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 donor", "6 18 19 20 21 22 23 rings", "6 5 8 9 10 15 16 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }