PC-Compounds ::= { { id { id cid 5283144 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 46, 6, 47, 24, 58, 24, 6, 7, 25, 8, 26, 11, 27, 28, 12, 29, 30, 10, 13, 31, 32, 15, 33, 34, 16, 35, 18, 36, 20, 37, 38, 16, 17, 39, 40, 23, 41, 42, 43, 22, 44, 45, 19, 48, 21, 49, 50, 21, 51, 52, 24, 53, 54, 55, 56, 57 }, order { 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, 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 8, below 26, parity any, type tetrahedral }, planar { left 11, ltop 7, lbottom 35, right 16, rtop 14, rbottom 43, parity same, type planar }, planar { left 12, ltop 8, lbottom 36, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 20, ltop 13, lbottom 51, right 21, rtop 19, rbottom 52, parity same, type planar } }, 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 }, conformers { { x { { 26223, 10, -4 }, { 43718, 10, -4 }, { -56663, 10, -4 }, { -49328, 10, -4 }, { 21474, 10, -4 }, { 32544, 10, -4 }, { 16341, 10, -4 }, { 374, 10, -2 }, { -10973, 10, -4 }, { -17634, 10, -4 }, { 10002, 10, -4 }, { 44698, 10, -4 }, { 4156, 10, -4 }, { -13112, 10, -4 }, { -32831, 10, -4 }, { -3148, 10, -4 }, { -25089, 10, -4 }, { 38597, 10, -4 }, { 23819, 10, -4 }, { 11914, 10, -4 }, { 20275, 10, -4 }, { -35662, 10, -4 }, { -39047, 10, -4 }, { -47676, 10, -4 }, { 13025, 10, -4 }, { 28702, 10, -4 }, { 9555, 10, -4 }, { 24641, 10, -4 }, { 4435, 10, -3 }, { 29087, 10, -4 }, { -13138, 10, -4 }, { -15664, 10, -4 }, { -15181, 10, -4 }, { -13443, 10, -4 }, { 16537, 10, -4 }, { 55462, 10, -4 }, { 7595, 10, -4 }, { 6015, 10, -4 }, { -8606, 10, -4 }, { -16771, 10, -4 }, { -37129, 10, -4 }, { -35373, 10, -4 }, { -6849, 10, -4 }, { -29739, 10, -4 }, { -21602, 10, -4 }, { 33971, 10, -4 }, { 50115, 10, -4 }, { 44657, 10, -4 }, { 18178, 10, -4 }, { 20862, 10, -4 }, { 10553, 10, -4 }, { 24978, 10, -4 }, { -31312, 10, -4 }, { -39078, 10, -4 }, { -36867, 10, -4 }, { -35223, 10, -4 }, { -49918, 10, -4 }, { -64591, 10, -4 } }, y { { -20346, 10, -4 }, { -2005, 10, -3 }, { -9744, 10, -4 }, { -4189, 10, -4 }, { -18062, 10, -4 }, { -11264, 10, -4 }, { -31427, 10, -4 }, { 1733, 10, -4 }, { 234, 10, -2 }, { 26208, 10, -4 }, { -30048, 10, -4 }, { 10424, 10, -4 }, { 2102, 10, -3 }, { -27467, 10, -4 }, { 27643, 10, -4 }, { -28279, 10, -4 }, { -18536, 10, -4 }, { 1945, 10, -3 }, { 22011, 10, -4 }, { 32887, 10, -4 }, { 333, 10, -2 }, { -18205, 10, -4 }, { 29501, 10, -4 }, { -9958, 10, -4 }, { -11142, 10, -4 }, { -9307, 10, -4 }, { -36108, 10, -4 }, { -38572, 10, -4 }, { -512, 10, -4 }, { 7201, 10, -4 }, { 31734, 10, -4 }, { 14523, 10, -4 }, { 18024, 10, -4 }, { 35362, 10, -4 }, { -30558, 10, -4 }, { 9174, 10, -4 }, { 18733, 10, -4 }, { 12059, 10, -4 }, { -23653, 10, -4 }, { -37601, 10, -4 }, { 18742, 10, -4 }, { 36216, 10, -4 }, { -27675, 10, -4 }, { -22065, 10, -4 }, { -8318, 10, -4 }, { -26193, 10, -4 }, { -15855, 10, -4 }, { 25379, 10, -4 }, { 1288, 10, -3 }, { 24912, 10, -4 }, { 42087, 10, -4 }, { 42878, 10, -4 }, { -13897, 10, -4 }, { -28392, 10, -4 }, { 20955, 10, -4 }, { 38546, 10, -4 }, { 30434, 10, -4 }, { -4417, 10, -4 } }, z { { 2079, 10, -3 }, { -2097, 10, -4 }, { 11613, 10, -4 }, { -9207, 10, -4 }, { 7506, 10, -4 }, { -79, 10, -3 }, { 1924, 10, -4 }, { 5798, 10, -4 }, { 13248, 10, -4 }, { -274, 10, -4 }, { -11592, 10, -4 }, { -4081, 10, -4 }, { 12853, 10, -4 }, { -2324, 10, -4 }, { 622, 10, -4 }, { -13518, 10, -4 }, { -5736, 10, -4 }, { -11908, 10, -4 }, { -11808, 10, -4 }, { 7917, 10, -4 }, { -257, 10, -3 }, { 5337, 10, -4 }, { -13137, 10, -4 }, { 1434, 10, -4 }, { 8427, 10, -4 }, { -10867, 10, -4 }, { 9159, 10, -4 }, { 1154, 10, -4 }, { 13992, 10, -4 }, { 10308, 10, -4 }, { 20057, 10, -4 }, { 17686, 10, -4 }, { -7159, 10, -4 }, { -462, 10, -3 }, { -20261, 10, -4 }, { -4887, 10, -4 }, { 23014, 10, -4 }, { 6898, 10, -4 }, { 6897, 10, -4 }, { -269, 10, -4 }, { 5346, 10, -4 }, { 6959, 10, -4 }, { -23719, 10, -4 }, { -15038, 10, -4 }, { -7736, 10, -4 }, { 2017, 10, -3 }, { -8095, 10, -4 }, { -18714, 10, -4 }, { -981, 10, -3 }, { -21973, 10, -4 }, { 13575, 10, -4 }, { -4761, 10, -4 }, { 14422, 10, -4 }, { 7479, 10, -4 }, { -1962, 10, -3 }, { -17973, 10, -4 }, { -12285, 10, -4 }, { 9375, 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 "00509D4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 180228, 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 { 50808, 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 { "12038231 1 16754942260953662613", "12978246 48 18409727391268284933", "13122387 1 17908424653945414021", "14117953 113 17400914198526399253", "14251764 38 18265049133538878639", "14363568 33 18122634018236582473", "15322687 12 18196087961507620019", "17093844 170 18052535770809622072", "19930381 70 14159741725967847980", "21585483 110 18338512045413812981", "3014063 31 18340487888476810016", "3052486 1 18268158548201667190", "338550 245 18408044026134304380", "373842 8 18266449911158044842", "445580 102 18411702093156917207", "445580 8 18272934967892654534", "6433294 58 18340206396441809277", "6437827 68 18410011018651696157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 987, 10, -2 }, { 576, 10, -2 }, { 14, 10, -1 }, { 752, 10, -2 }, { 91, 10, -2 }, { -16, 10, -2 }, { -12, 10, -2 }, { 51, 10, -2 }, { -4, 10, -2 }, { 57, 10, -2 }, { -14, 10, -2 }, { 6, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 889729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2886, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 63, 38, 33, 72, 44, 46, 29, 25, 67, 24, 5, 60, 22, 70, 19, 34, 30, 42, 23, 61, 6, 57, 66, 3, 17, 37, 45, 65, 69, 21, 2, 20, 51, 41, 32, 31, 15, 8, 68, 50, 59, 28, 12, 40, 39, 54, 14, 7, 13, 62, 71, 58, 27, 52, 9, 47, 16, 36, 4, 64, 18, 43, 35, 26, 56, 55, 49, 11, 10, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "11 -0.29", "12 -0.29", "13 0.14", "14 0.14", "16 -0.29", "18 -0.29", "19 0.28", "2 -0.68", "20 -0.29", "21 -0.29", "22 0.06", "24 0.66", "3 -0.65", "35 0.15", "36 0.15", "4 -0.57", "43 0.15", "46 0.4", "47 0.4", "48 0.15", "5 0.28", "51 0.15", "52 0.15", "58 0.5", "6 0.28", "7 0.14", "8 0.14" } }, { 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 { 15, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 14 16 17 22 hydrophobe", "5 9 10 13 15 20 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }