PC-Compounds ::= { { id { id cid 24819944 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 3, 4, 8, 21, 14, 20, 27, 20, 14, 16, 17, 12, 13, 10, 11, 14, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 20, 42, 43, 44, 19, 45, 46, 19, 47, 48, 49, 50, 22, 23, 24, 51, 25, 52, 26, 28, 26, 53, 29, 30, 54, 55, 31, 56, 32, 57, 58, 59, 60, 32, 61, 62 }, order { double, double, single, single, double, 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, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 16, top 18, bottom 20, below 42, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 25594, 10, -4 }, { -36004, 10, -4 }, { 27666, 10, -4 }, { 30627, 10, -4 }, { -2199, 10, -3 }, { -40969, 10, -4 }, { -40756, 10, -4 }, { 8895, 10, -4 }, { -17522, 10, -4 }, { -13189, 10, -4 }, { -9673, 10, -4 }, { 1904, 10, -4 }, { 5364, 10, -4 }, { -32198, 10, -4 }, { -4239, 10, -3 }, { -36555, 10, -4 }, { -5523, 10, -3 }, { -57503, 10, -4 }, { -61261, 10, -4 }, { -35339, 10, -4 }, { 31909, 10, -4 }, { 35835, 10, -4 }, { 32965, 10, -4 }, { 40873, 10, -4 }, { 37952, 10, -4 }, { 41949, 10, -4 }, { -14026, 10, -4 }, { 44874, 10, -4 }, { 46987, 10, -4 }, { 446, 10, -4 }, { 49855, 10, -4 }, { 50909, 10, -4 }, { -15037, 10, -4 }, { -16149, 10, -4 }, { -18286, 10, -4 }, { -12228, 10, -4 }, { -1233, 10, -3 }, { 4753, 10, -4 }, { 4535, 10, -4 }, { 10533, 10, -4 }, { 8184, 10, -4 }, { -40642, 10, -4 }, { -25795, 10, -4 }, { -40659, 10, -4 }, { -59482, 10, -4 }, { -57633, 10, -4 }, { -61348, 10, -4 }, { -62529, 10, -4 }, { -72173, 10, -4 }, { -57862, 10, -4 }, { 35005, 10, -4 }, { 29938, 10, -4 }, { 3868, 10, -3 }, { -17465, 10, -4 }, { -15, 10, -1 }, { 44135, 10, -4 }, { 47898, 10, -4 }, { 3961, 10, -4 }, { 157, 10, -3 }, { 6847, 10, -4 }, { 52909, 10, -4 }, { 54786, 10, -4 } }, y { { -29409, 10, -4 }, { -23347, 10, -4 }, { -3767, 10, -3 }, { -33412, 10, -4 }, { 23539, 10, -4 }, { 27163, 10, -4 }, { -7404, 10, -4 }, { -25811, 10, -4 }, { -13729, 10, -4 }, { -23368, 10, -4 }, { -1639, 10, -3 }, { -22882, 10, -4 }, { -15992, 10, -4 }, { -15315, 10, -4 }, { 15879, 10, -4 }, { 1876, 10, -4 }, { -8388, 10, -4 }, { 15444, 10, -4 }, { 5303, 10, -4 }, { 22853, 10, -4 }, { -13315, 10, -4 }, { -4904, 10, -4 }, { -9021, 10, -4 }, { 7933, 10, -4 }, { 3697, 10, -4 }, { 12297, 10, -4 }, { 29983, 10, -4 }, { 16529, 10, -4 }, { 25133, 10, -4 }, { 29934, 10, -4 }, { 2925, 10, -3 }, { 33544, 10, -4 }, { -3446, 10, -4 }, { -33613, 10, -4 }, { -21008, 10, -4 }, { -26242, 10, -4 }, { -8998, 10, -4 }, { -12987, 10, -4 }, { -30351, 10, -4 }, { -18498, 10, -4 }, { -5851, 10, -4 }, { 21964, 10, -4 }, { 2229, 10, -4 }, { -2242, 10, -4 }, { -12584, 10, -4 }, { -1529, 10, -3 }, { 25341, 10, -4 }, { 12621, 10, -4 }, { 4456, 10, -4 }, { 8754, 10, -4 }, { -8242, 10, -4 }, { -15389, 10, -4 }, { 6849, 10, -4 }, { 40301, 10, -4 }, { 24569, 10, -4 }, { 13386, 10, -4 }, { 28698, 10, -4 }, { 1968, 10, -3 }, { 35166, 10, -4 }, { 34752, 10, -4 }, { 35803, 10, -4 }, { 43449, 10, -4 } }, z { { 679, 10, -4 }, { 13506, 10, -4 }, { -11017, 10, -4 }, { 13639, 10, -4 }, { -2572, 10, -4 }, { 1009, 10, -3 }, { -2714, 10, -4 }, { 2081, 10, -4 }, { 2435, 10, -4 }, { -8623, 10, -4 }, { 15285, 10, -4 }, { -10776, 10, -4 }, { 12751, 10, -4 }, { 495, 10, -3 }, { -11179, 10, -4 }, { -13314, 10, -4 }, { -796, 10, -4 }, { -869, 10, -3 }, { 2132, 10, -4 }, { 118, 10, -4 }, { -288, 10, -3 }, { 7534, 10, -4 }, { -16076, 10, -4 }, { 487, 10, -3 }, { -18908, 10, -4 }, { -8549, 10, -4 }, { 742, 10, -3 }, { 1523, 10, -3 }, { -11213, 10, -4 }, { 2982, 10, -4 }, { 124, 10, -2 }, { -795, 10, -4 }, { -256, 10, -4 }, { -5992, 10, -4 }, { -18036, 10, -4 }, { 19408, 10, -4 }, { 22943, 10, -4 }, { -145, 10, -2 }, { -1833, 10, -3 }, { 2207, 10, -3 }, { 975, 10, -3 }, { -20148, 10, -4 }, { -14901, 10, -4 }, { -22633, 10, -4 }, { -999, 10, -3 }, { 7351, 10, -4 }, { -595, 10, -3 }, { -18032, 10, -4 }, { 2706, 10, -4 }, { 11957, 10, -4 }, { 17857, 10, -4 }, { -24341, 10, -4 }, { -29297, 10, -4 }, { 8746, 10, -4 }, { 16897, 10, -4 }, { 2562, 10, -3 }, { -21452, 10, -4 }, { 1411, 10, -4 }, { -6571, 10, -4 }, { 10424, 10, -4 }, { 20505, 10, -4 }, { -2991, 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 "017AB8E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59213, 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 { 40643, 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 18411707616379234792", "11112241 14 17487320775979461481", "11513181 2 18201720639122551639", "11720765 8 17988093180269027758", "12422481 6 17458888397627763116", "12633257 1 15792289423005681510", "13402501 40 18340766056555881032", "14251764 38 18338237055046382689", "14394314 77 18412269407209626825", "14468879 13 18335707186365915778", "14739800 52 18261381256694897922", "14790565 3 17979640035858913529", "14840074 17 17846786234631020421", "14849402 71 18261671477032287298", "15001296 14 18336827473024912689", "15320291 9 18195523697189652836", "16067689 302 18412261771194903583", "20764821 26 18123458647119563076", "21033648 29 18264207096927190972", "21388113 180 18340486776465486660", "21623110 236 18338802204772535729", "23559900 14 18265610979180283362", "2838139 119 18411129247140085510", "3298306 158 18339358677181869656", "373842 8 18408880728887051760", "469060 322 17970086619410092577", "50150288 127 16628587737805135609", "508180 173 18124613980964610910", "5265222 85 17975981174040328772", "57307002 19 18054211396513275704", "5895379 119 17841151048180390050", "6036956 94 17181371933007658452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62309, 10, -2 }, { 137, 10, -1 }, { 489, 10, -2 }, { 152, 10, -2 }, { 659, 10, -2 }, { 11, 10, -2 }, { -1, 10, -1 }, { -911, 10, -2 }, { -99, 10, -2 }, { -316, 10, -2 }, { 62, 10, -2 }, { -97, 10, -2 }, { 18, 10, -2 }, { 83, 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 { 131324, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 237, 269, 315, 249, 520, 252, 92, 68, 244, 56, 451, 329, 470, 235, 481, 49, 279, 376, 223, 411, 426, 195, 194, 339, 424, 367, 524, 143, 261, 128, 288, 99, 196, 243, 182, 28, 441, 34, 358, 217, 425, 85, 479, 150, 212, 166, 330, 66, 50, 241, 31, 38, 141, 100, 39, 198, 421, 459, 211, 314, 409, 95, 489, 447, 364, 303, 373, 416, 494, 326, 8, 266, 332, 163, 454, 11, 328, 457, 383, 104, 246, 437, 172, 135, 521, 197, 461, 80, 361, 131, 190, 123, 384, 10, 119, 71, 215, 208, 258, 525, 297, 480, 464, 363, 221, 91, 238, 13, 148, 210, 84, 442, 14, 117, 292, 29, 17, 82, 88, 120, 155, 497, 15, 47, 251, 136, 393, 369, 213, 173, 44, 89, 35, 502, 24, 7, 4, 94, 134, 245, 42, 115, 25, 144, 9, 318, 18, 146, 83, 103, 3, 186, 16, 484, 478, 86, 62, 247, 268, 6, 175, 477, 45, 73, 20, 290, 19, 65, 341, 180, 282, 130, 58, 319, 32, 70, 53, 240, 110, 298, 2, 63, 22, 154, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "12 0.36", "13 0.36", "14 0.57", "15 0.06", "16 0.3", "17 0.3", "2 -0.57", "20 0.66", "21 -0.01", "22 -0.15", "23 -0.15", "25 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.65", "31 -0.15", "32 -0.15", "4 -0.65", "5 -0.43", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "6 -0.57", "61 0.15", "62 0.15", "7 -0.66", "8 -0.85", "9 0.06" } }, { 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 { 94, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "6 21 22 23 24 25 26 rings", "6 24 26 28 29 31 32 rings", "6 7 15 16 17 18 19 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 1 } } }