PC-Compounds ::= { { id { id cid 66875824 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33 }, aid2 { 11, 13, 8, 19, 16, 17, 30, 59, 30, 9, 10, 39, 11, 14, 9, 11, 34, 35, 36, 12, 37, 38, 15, 18, 14, 23, 24, 16, 40, 21, 20, 30, 41, 22, 42, 28, 29, 27, 43, 44, 22, 45, 46, 25, 47, 26, 48, 26, 49, 50, 51, 52, 53, 31, 54, 32, 55, 33, 56, 33, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 20, bottom 30, below 41, 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 }, conformers { { x { { -45968, 10, -4 }, { -15317, 10, -4 }, { 51039, 10, -4 }, { 56985, 10, -4 }, { 705, 10, -2 }, { 552, 10, -4 }, { -41283, 10, -4 }, { -20673, 10, -4 }, { -13752, 10, -4 }, { 7166, 10, -4 }, { -35575, 10, -4 }, { 21893, 10, -4 }, { -59511, 10, -4 }, { -55014, 10, -4 }, { 29646, 10, -4 }, { 43421, 10, -4 }, { 47874, 10, -4 }, { 27915, 10, -4 }, { -9521, 10, -4 }, { 43907, 10, -4 }, { 49444, 10, -4 }, { 4169, 10, -3 }, { -73135, 10, -4 }, { -64508, 10, -4 }, { -82322, 10, -4 }, { -78087, 10, -4 }, { 55043, 10, -4 }, { -17046, 10, -4 }, { 3917, 10, -4 }, { 59725, 10, -4 }, { -11135, 10, -4 }, { 9828, 10, -4 }, { 2301, 10, -4 }, { -18959, 10, -4 }, { -1819, 10, -3 }, { -15429, 10, -4 }, { 2734, 10, -4 }, { 547, 10, -3 }, { 2177, 10, -4 }, { 24954, 10, -4 }, { 39548, 10, -4 }, { 22017, 10, -4 }, { 35339, 10, -4 }, { 40703, 10, -4 }, { 60169, 10, -4 }, { 4638, 10, -3 }, { -76515, 10, -4 }, { -61309, 10, -4 }, { -92915, 10, -4 }, { -85377, 10, -4 }, { 5145, 10, -3 }, { 58372, 10, -4 }, { 63688, 10, -4 }, { -27551, 10, -4 }, { 9837, 10, -4 }, { -17, 10, -1 }, { 20294, 10, -4 }, { 6904, 10, -4 }, { 64632, 10, -4 } }, y { { 712, 10, -3 }, { -8023, 10, -4 }, { 771, 10, -3 }, { -25911, 10, -4 }, { -7616, 10, -4 }, { 14667, 10, -4 }, { 822, 10, -4 }, { 2237, 10, -4 }, { 1561, 10, -3 }, { 27365, 10, -4 }, { 3055, 10, -4 }, { 26788, 10, -4 }, { 5864, 10, -4 }, { 2395, 10, -4 }, { 17449, 10, -4 }, { 16903, 10, -4 }, { -5973, 10, -4 }, { 35581, 10, -4 }, { -18671, 10, -4 }, { -12265, 10, -4 }, { 25697, 10, -4 }, { 35034, 10, -4 }, { 781, 10, -3 }, { 821, 10, -4 }, { 6192, 10, -4 }, { 2743, 10, -4 }, { -12102, 10, -4 }, { -26528, 10, -4 }, { -2166, 10, -3 }, { -12858, 10, -4 }, { -37377, 10, -4 }, { -32509, 10, -4 }, { -40368, 10, -4 }, { -129, 10, -4 }, { 23523, 10, -4 }, { 18247, 10, -4 }, { 35355, 10, -4 }, { 30082, 10, -4 }, { 12239, 10, -4 }, { 10708, 10, -4 }, { -7085, 10, -4 }, { 42911, 10, -4 }, { -6845, 10, -4 }, { -22635, 10, -4 }, { 2531, 10, -3 }, { 41877, 10, -4 }, { 10504, 10, -4 }, { -1871, 10, -4 }, { 7652, 10, -4 }, { 1528, 10, -4 }, { -16457, 10, -4 }, { -1891, 10, -4 }, { -1795, 10, -3 }, { -24409, 10, -4 }, { -15574, 10, -4 }, { -43511, 10, -4 }, { -34827, 10, -4 }, { -48817, 10, -4 }, { -30551, 10, -4 } }, z { { 14762, 10, -4 }, { -4063, 10, -4 }, { -8484, 10, -4 }, { 2456, 10, -4 }, { 2393, 10, -4 }, { 3811, 10, -4 }, { -9807, 10, -4 }, { 4285, 10, -4 }, { 1377, 10, -4 }, { 751, 10, -4 }, { 18, 10, -2 }, { 3019, 10, -4 }, { 4164, 10, -4 }, { -8611, 10, -4 }, { -3854, 10, -4 }, { -1729, 10, -4 }, { -6464, 10, -4 }, { 1202, 10, -3 }, { 2279, 10, -4 }, { -19831, 10, -4 }, { 727, 10, -3 }, { 14147, 10, -4 }, { 6955, 10, -4 }, { -18941, 10, -4 }, { -3446, 10, -4 }, { -16234, 10, -4 }, { -30245, 10, -4 }, { 11009, 10, -4 }, { 26, 10, -4 }, { -37, 10, -4 }, { 17486, 10, -4 }, { 6504, 10, -4 }, { 15231, 10, -4 }, { 14896, 10, -4 }, { 7546, 10, -4 }, { -9148, 10, -4 }, { 6832, 10, -4 }, { -9749, 10, -4 }, { 13584, 10, -4 }, { -10973, 10, -4 }, { 627, 10, -4 }, { 17458, 10, -4 }, { -24, 10, -1 }, { -18289, 10, -4 }, { 8969, 10, -4 }, { 21157, 10, -4 }, { 16914, 10, -4 }, { -28967, 10, -4 }, { -1499, 10, -4 }, { -24199, 10, -4 }, { -39625, 10, -4 }, { -32349, 10, -4 }, { -26958, 10, -4 }, { 1279, 10, -3 }, { -6757, 10, -4 }, { 24263, 10, -4 }, { 4752, 10, -4 }, { 2027, 10, -3 }, { 6484, 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 "03FC71B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839143, 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 { 6611, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11456790 92 18261108518119445882", "11828532 37 18335711575901853578", "11991303 11 17603874459301335611", "12202916 173 18272371937216083094", "12597179 24 18040149652569504699", "12838863 1 18268422452652117118", "12925494 130 18335420218184302954", "13533116 47 17917713521677903584", "1361 2 17917436393239498854", "14725015 67 18339074887898106184", "14931854 50 18264786380483250502", "15183329 4 17989492935031518109", "15274700 259 17531514375348951503", "15328829 1 17703239404125431257", "15351339 4 18191304880174514002", "15927050 60 18337383950874387611", "16067689 134 17909564869348481297", "16664035 1 18412542077476253496", "19301679 30 17395866817527763315", "21049683 118 17968363645686964010", "21279426 13 18410862100532937663", "21781051 124 17677067827269749275", "22223350 30 18116164426703635866", "23559900 14 18269278035828117400", "27425 322 17168989070268185416", "3383291 50 18409729539116320146", "340366 18 17823139101986932381", "3729539 64 18262236625238649010", "404807 14 15835121739751785646", "4073 2 18196089078415836696", "437795 51 18334300864318919035", "59755656 215 18333729101066317125", "6371380 46 18408605876923984744", "6679774 75 17458059387177436954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64953, 10, -2 }, { 203, 10, -1 }, { 458, 10, -2 }, { 177, 10, -2 }, { 2059, 10, -2 }, { 175, 10, -2 }, { -95, 10, -2 }, { -486, 10, -2 }, { -81, 10, -1 }, { -639, 10, -2 }, { 303, 10, -2 }, { -52, 10, -2 }, { 78, 10, -2 }, { 236, 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 { 1381364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 111, 10, 6, 79, 160, 147, 184, 186, 109, 64, 118, 77, 42, 152, 180, 49, 104, 14, 225, 66, 219, 175, 61, 129, 177, 139, 15, 142, 115, 127, 190, 52, 206, 85, 168, 88, 143, 162, 28, 92, 138, 27, 128, 65, 183, 224, 120, 58, 153, 140, 229, 23, 34, 130, 102, 67, 110, 148, 78, 32, 84, 134, 171, 24, 50, 165, 80, 63, 98, 150, 131, 54, 5, 210, 212, 22, 178, 86, 44, 226, 189, 51, 161, 116, 133, 113, 70, 90, 16, 192, 101, 174, 227, 154, 76, 159, 207, 169, 182, 221, 89, 119, 211, 96, 25, 43, 195, 146, 179, 173, 141, 204, 41, 136, 216, 105, 181, 220, 163, 208, 94, 47, 158, 200, 26, 83, 68, 176, 35, 100, 117, 124, 217, 135, 55, 112, 228, 72, 114, 99, 62, 73, 151, 125, 59, 197, 122, 213, 167, 82, 60, 196, 71, 145, 188, 33, 30, 108, 18, 132, 157, 121, 20, 48, 215, 31, 45, 201, 9, 93, 57, 149, 205, 218, 156, 97, 53, 12, 172, 198, 137, 203, 164, 223, 126, 166, 75, 91, 46, 209, 144, 194, 21, 187, 107, 39, 8, 214, 155, 2, 56, 11, 222, 7, 4, 81, 185, 17, 191, 13, 87, 106, 19, 3, 74, 37, 170, 123, 202, 29, 40, 193, 199, 69, 36, 95, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.08", "10 0.41", "11 0.2", "12 -0.14", "13 0.04", "14 0.23", "15 -0.15", "16 0.08", "17 0.34", "18 -0.15", "19 0.08", "2 -0.36", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.66", "31 -0.15", "32 -0.15", "33 -0.15", "39 0.36", "4 -0.65", "40 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.5", "6 -0.9", "7 -0.57", "8 0.46", "9 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 { 11, 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 { "13", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 4 5 30 anion", "5 1 7 11 13 14 rings", "6 12 15 16 18 21 22 rings", "6 13 14 23 24 25 26 rings", "6 19 28 29 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }