PC-Compounds ::= { { id { id cid 25817951 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 15, 18, 12, 17, 21, 22, 25, 26, 26, 28, 31, 18, 22, 23, 21, 22, 24, 25, 27, 46, 13, 19, 20, 14, 32, 33, 15, 16, 17, 18, 21, 34, 35, 36, 37, 38, 39, 40, 41, 25, 42, 43, 26, 44, 45, 28, 47, 48, 29, 30, 49, 31, 50, 51 }, order { single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 48, 49, 50, 51 }, conformers { { x { { 8998, 10, -4 }, { 6, 10, -3 }, { -35343, 10, -4 }, { -15823, 10, -4 }, { 17079, 10, -4 }, { -56289, 10, -4 }, { -42251, 10, -4 }, { 52235, 10, -4 }, { -3843, 10, -4 }, { -25705, 10, -4 }, { 31061, 10, -4 }, { -14328, 10, -4 }, { -19557, 10, -4 }, { -11257, 10, -4 }, { 1207, 10, -4 }, { -14279, 10, -4 }, { 7269, 10, -4 }, { -4065, 10, -4 }, { -19538, 10, -4 }, { -18999, 10, -4 }, { -26094, 10, -4 }, { -15101, 10, -4 }, { 7347, 10, -4 }, { -37243, 10, -4 }, { 1876, 10, -3 }, { -46122, 10, -4 }, { 43639, 10, -4 }, { 49556, 10, -4 }, { 53014, 10, -4 }, { 58149, 10, -4 }, { 57462, 10, -4 }, { -18885, 10, -4 }, { -30101, 10, -4 }, { 7109, 10, -4 }, { 17667, 10, -4 }, { -15827, 10, -4 }, { -30482, 10, -4 }, { -1594, 10, -3 }, { -1443, 10, -3 }, { -16161, 10, -4 }, { -29889, 10, -4 }, { 10276, 10, -4 }, { 4439, 10, -4 }, { -33706, 10, -4 }, { -43271, 10, -4 }, { 31413, 10, -4 }, { 42131, 10, -4 }, { 50499, 10, -4 }, { 51969, 10, -4 }, { 61879, 10, -4 }, { 60139, 10, -4 } }, y { { -7782, 10, -4 }, { -45261, 10, -4 }, { -5575, 10, -4 }, { 35009, 10, -4 }, { 23933, 10, -4 }, { 33787, 10, -4 }, { 2395, 10, -3 }, { 3583, 10, -4 }, { 1553, 10, -3 }, { 14837, 10, -4 }, { 23904, 10, -4 }, { -44782, 10, -4 }, { -31299, 10, -4 }, { -19813, 10, -4 }, { -22102, 10, -4 }, { -5817, 10, -4 }, { -35546, 10, -4 }, { 1664, 10, -4 }, { -56228, 10, -4 }, { -47257, 10, -4 }, { 763, 10, -4 }, { 22674, 10, -4 }, { 22969, 10, -4 }, { 22355, 10, -4 }, { 2349, 10, -3 }, { 27192, 10, -4 }, { 24931, 10, -4 }, { 11447, 10, -4 }, { 5024, 10, -4 }, { -7595, 10, -4 }, { -7984, 10, -4 }, { -31312, 10, -4 }, { -29945, 10, -4 }, { -38479, 10, -4 }, { -3575, 10, -3 }, { -65898, 10, -4 }, { -5655, 10, -3 }, { -55193, 10, -4 }, { -56368, 10, -4 }, { -39104, 10, -4 }, { -48306, 10, -4 }, { 18387, 10, -4 }, { 33298, 10, -4 }, { 31082, 10, -4 }, { 16246, 10, -4 }, { 23441, 10, -4 }, { 30482, 10, -4 }, { 30653, 10, -4 }, { 8928, 10, -4 }, { -15428, 10, -4 }, { -15371, 10, -4 } }, z { { -9394, 10, -4 }, { 1091, 10, -4 }, { 1145, 10, -3 }, { -1017, 10, -4 }, { 11152, 10, -4 }, { 219, 10, -3 }, { -12954, 10, -4 }, { -8198, 10, -4 }, { -5156, 10, -4 }, { 5136, 10, -4 }, { -7415, 10, -4 }, { 62, 10, -4 }, { 5655, 10, -4 }, { 828, 10, -4 }, { -4636, 10, -4 }, { 1293, 10, -4 }, { -6673, 10, -4 }, { -4031, 10, -4 }, { 8864, 10, -4 }, { -14373, 10, -4 }, { 6449, 10, -4 }, { -429, 10, -4 }, { -1094, 10, -3 }, { 9991, 10, -4 }, { -1009, 10, -4 }, { -1379, 10, -4 }, { -371, 10, -4 }, { 2558, 10, -4 }, { 14221, 10, -4 }, { 10385, 10, -4 }, { -3349, 10, -4 }, { 16615, 10, -4 }, { 2996, 10, -4 }, { -17221, 10, -4 }, { -3253, 10, -4 }, { 5274, 10, -4 }, { 9026, 10, -4 }, { 19167, 10, -4 }, { -18402, 10, -4 }, { -21103, 10, -4 }, { -14901, 10, -4 }, { -20444, 10, -4 }, { -13132, 10, -4 }, { 15609, 10, -4 }, { 16794, 10, -4 }, { -17557, 10, -4 }, { 8951, 10, -4 }, { -67, 10, -2 }, { 24244, 10, -4 }, { 16822, 10, -4 }, { -10762, 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 "0189F35F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 597343, 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 { 71236, 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 { "10074138 170 18337935875097770442", "11135926 11 18338508639922083029", "11719270 70 18337390418609669629", "11991303 11 18186800309620576159", "12788726 201 17903919208115200066", "12925494 130 18339638945895853842", "13004483 165 17837770397685902718", "13140716 1 18123480637352111987", "13692114 37 18341884221632279207", "138480 1 17401771817580032021", "14150023 79 18264203604944829357", "14790565 3 18338797810335170076", "14866123 147 18411134753694587538", "15042514 8 18050577540626575867", "15230672 131 18336274449479235262", "15320294 125 17970333838376840906", "15403338 16 16808123603023018282", "15420108 30 18339071580404243915", "15664445 248 17480588144391812759", "16110190 28 18409158906341605560", "16728300 4 18040428893504013923", "19301679 30 17904764732177678266", "20775438 99 16746738852202761676", "20775530 9 17907013238136146514", "21478907 32 17906452482378283039", "21703447 108 17550664852173421176", "22033318 11 17257977043473156187", "22223350 30 17984425406493420265", "3298306 158 18341050697076196860", "3383291 50 18411694383231698283", "340366 18 18260270746331597220", "38695281 34 18338516335542757505", "4017518 198 18270398287726144878", "4093350 32 17130430069381690909", "463206 1 17040070413168424994", "508706 21 18342183293053364558", "532947 4 18196375814288985342", "5385378 56 18124321502023472201", "6371380 46 18271520902178288456", "6823239 73 17913798221781079062", "79837 15 18412832382129952914", "9961470 85 18341040823421455474", "9981440 41 18337677408514013673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58579, 10, -2 }, { 1062, 10, -2 }, { 729, 10, -2 }, { 113, 10, -2 }, { 1503, 10, -2 }, { 823, 10, -2 }, { -1, 10, -2 }, { -651, 10, -2 }, { -22, 10, -1 }, { -981, 10, -2 }, { 31, 10, -2 }, { 13, 10, -2 }, { 21, 10, -2 }, { -14, 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 { 1258184, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 326, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 91, 43, 26, 6, 110, 119, 100, 45, 57, 97, 67, 92, 47, 65, 68, 15, 58, 87, 71, 64, 115, 96, 111, 103, 8, 109, 69, 27, 102, 88, 85, 35, 93, 77, 54, 42, 48, 49, 101, 117, 12, 80, 28, 114, 19, 53, 74, 16, 41, 90, 95, 83, 81, 60, 21, 44, 61, 73, 2, 99, 39, 116, 72, 18, 105, 75, 22, 113, 104, 29, 20, 106, 78, 9, 63, 66, 79, 62, 38, 112, 70, 10, 82, 98, 36, 107, 3, 46, 94, 50, 55, 33, 7, 89, 40, 30, 24, 25, 56, 108, 86, 34, 76, 31, 32, 23, 59, 37, 84, 51, 5, 52, 17, 118, 13, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.42", "11 -0.73", "12 0.28", "13 0.18", "14 -0.18", "15 -0.14", "16 -0.09", "17 0.46", "18 0.1", "2 -0.56", "21 0.72", "22 0.69", "23 0.36", "24 0.19", "25 0.57", "26 0.91", "27 0.48", "28 -0.04", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.01", "4 -0.57", "46 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.9", "7 -0.9", "8 -0.28", "9 -0.42" } }, { 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 { 78, 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 { "14", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 19 20 hydrophobe", "3 6 7 26 anion", "5 1 14 15 16 18 rings", "5 8 28 29 30 31 rings", "6 2 12 13 14 15 17 rings", "6 9 10 16 18 21 22 rings" } } }, count { heavy-atom 31, 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 2 } } }