PC-Compounds ::= { { id { id cid 56642935 }, 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 }, element { f, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 16, 31, 18, 32, 20, 21, 10, 20, 36, 8, 12, 21, 44, 11, 12, 13, 11, 15, 33, 23, 17, 34, 16, 19, 21, 17, 35, 18, 37, 24, 25, 38, 22, 26, 27, 39, 40, 41, 25, 42, 43, 28, 45, 29, 46, 30, 47, 30, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 8, right 12, rtop 9, rbottom 23, 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 }, conformers { { x { { 96957, 10, -4 }, { -62892, 10, -4 }, { -85739, 10, -4 }, { 58461, 10, -4 }, { -40965, 10, -4 }, { 42933, 10, -4 }, { -16945, 10, -4 }, { -28522, 10, -4 }, { 6717, 10, -4 }, { 3066, 10, -3 }, { 188, 10, -2 }, { -5653, 10, -4 }, { 6493, 10, -4 }, { -52644, 10, -4 }, { 30437, 10, -4 }, { -63503, 10, -4 }, { 18353, 10, -4 }, { -75061, 10, -4 }, { -53343, 10, -4 }, { 55776, 10, -4 }, { -40231, 10, -4 }, { 66505, 10, -4 }, { -5128, 10, -4 }, { -7576, 10, -3 }, { -64902, 10, -4 }, { 77983, 10, -4 }, { 65317, 10, -4 }, { 88273, 10, -4 }, { 75606, 10, -4 }, { 87084, 10, -4 }, { -57906, 10, -4 }, { -97162, 10, -4 }, { 19164, 10, -4 }, { -278, 10, -3 }, { 39182, 10, -4 }, { 41837, 10, -4 }, { 18171, 10, -4 }, { -4522, 10, -3 }, { 4503, 10, -4 }, { -12605, 10, -4 }, { -7138, 10, -4 }, { -84405, 10, -4 }, { -65465, 10, -4 }, { -28135, 10, -4 }, { 79096, 10, -4 }, { 56769, 10, -4 }, { 97205, 10, -4 }, { 74729, 10, -4 }, { -57557, 10, -4 }, { -47792, 10, -4 }, { -64556, 10, -4 }, { -104673, 10, -4 }, { -9488, 10, -3 }, { -101606, 10, -4 } }, y { { 28606, 10, -4 }, { -7506, 10, -4 }, { 7163, 10, -4 }, { -20656, 10, -4 }, { -17304, 10, -4 }, { -3194, 10, -4 }, { -7476, 10, -4 }, { -743, 10, -4 }, { -9704, 10, -4 }, { -10081, 10, -4 }, { -2919, 10, -4 }, { -2243, 10, -4 }, { -2365, 10, -3 }, { 1313, 10, -4 }, { -24028, 10, -4 }, { 495, 10, -4 }, { -30812, 10, -4 }, { 7875, 10, -4 }, { 9511, 10, -4 }, { -854, 10, -3 }, { -646, 10, -3 }, { 1135, 10, -4 }, { 11505, 10, -4 }, { 16074, 10, -4 }, { 1689, 10, -3 }, { -2349, 10, -4 }, { 13897, 10, -4 }, { 6928, 10, -4 }, { 23174, 10, -4 }, { 1969, 10, -3 }, { -1616, 10, -4 }, { 15027, 10, -4 }, { 794, 10, -3 }, { -2917, 10, -3 }, { -30264, 10, -4 }, { 6902, 10, -4 }, { -41673, 10, -4 }, { 10203, 10, -4 }, { 13474, 10, -4 }, { 12002, 10, -4 }, { 19272, 10, -4 }, { 22075, 10, -4 }, { 23222, 10, -4 }, { 8469, 10, -4 }, { -12217, 10, -4 }, { 16954, 10, -4 }, { 4226, 10, -4 }, { 33085, 10, -4 }, { -9349, 10, -4 }, { 23, 10, -2 }, { 6394, 10, -4 }, { 1325, 10, -3 }, { 25739, 10, -4 }, { 11865, 10, -4 } }, z { { -6738, 10, -4 }, { -16365, 10, -4 }, { -11216, 10, -4 }, { -676, 10, -4 }, { -4855, 10, -4 }, { 1468, 10, -4 }, { 3646, 10, -4 }, { 5495, 10, -4 }, { 628, 10, -3 }, { 3082, 10, -4 }, { 4692, 10, -4 }, { 796, 10, -3 }, { 6258, 10, -4 }, { 3382, 10, -4 }, { 3057, 10, -4 }, { -5335, 10, -4 }, { 4646, 10, -4 }, { -2787, 10, -4 }, { 14647, 10, -4 }, { -269, 10, -4 }, { 87, 10, -3 }, { -1949, 10, -4 }, { 14717, 10, -4 }, { 8475, 10, -4 }, { 17193, 10, -4 }, { -907, 10, -3 }, { 3553, 10, -4 }, { -10686, 10, -4 }, { 1938, 10, -4 }, { -5182, 10, -4 }, { -28351, 10, -4 }, { -7881, 10, -4 }, { 4366, 10, -4 }, { 7556, 10, -4 }, { 187, 10, -3 }, { 1164, 10, -4 }, { 4648, 10, -4 }, { 21825, 10, -4 }, { 19472, 10, -4 }, { 22693, 10, -4 }, { 7285, 10, -4 }, { 11097, 10, -4 }, { 26001, 10, -4 }, { 9667, 10, -4 }, { -13488, 10, -4 }, { 9511, 10, -4 }, { -1624, 10, -3 }, { 6291, 10, -4 }, { -36073, 10, -4 }, { -26876, 10, -4 }, { -31731, 10, -4 }, { -15648, 10, -4 }, { -8062, 10, -4 }, { 1618, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D7700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1260635, 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 { 50767, 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 { "10 15 17095522889711875923", "10054150 59 16333822182714677031", "10533779 47 15213287605484831224", "10625338 86 16950558882923073052", "10835480 77 18335424573080375482", "11315181 36 18412829084618384499", "11456790 92 14345790574631150084", "11607047 141 17240752936626108042", "12089408 11 18202281365105540283", "12144603 126 17988370265578451249", "12539765 74 18272662229618227662", "12664476 115 16153705428159651701", "12838862 33 18337663218517099712", "13150687 139 18342748407966078934", "14344974 52 18186801405544013869", "150020 25 16487254400552780290", "15064981 194 18121519087918708934", "15183329 4 17704356554239756410", "15247644 1 13758078481234008068", "15276724 80 18339078185731707372", "15455200 26 17483948656714870584", "15461852 350 16988841692439007957", "15604295 49 18114457869548071781", "1577012 14 18343582932358010402", "16992787 43 18408603656130772876", "1754908 1 13045945733213927212", "1754911 235 18272373074996898020", "1818759 1 11024107650795645060", "19301679 30 8213876890092159834", "195137 175 18201443571003728137", "2026 5 10807948041652864244", "20771845 65 10087920775341595274", "20982279 24 11959461144921114356", "21298829 104 18408891758874932988", "21895431 317 10519712154826380356", "23522609 53 17773892903896569371", "23569943 247 9439139623565646556", "23576562 1 17774150357058025341", "24771293 8 18334860541338456036", "25242607 90 8358260294564735660", "25269216 80 17560511911119250063", "306946 40 17095515185453222501", "3383291 50 10519985963386259156", "3633792 109 18412269441610484784", "406291 66 9727639397382487174", "4073 2 18334581247752185395", "4169191 19 18408323284939278985", "4403749 210 17968386743900048339", "4516262 110 18335135363252790215", "4616759 239 14779271891405251773", "5758199 1 18335141994555532434", "6328613 192 18343585135802554755", "9953998 17 14490196012307033633", "9961470 85 18051975011643320144", "9962374 69 9799399002531886850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61285, 10, -2 }, { 3463, 10, -2 }, { 254, 10, -2 }, { 144, 10, -2 }, { 838, 10, -2 }, { 48, 10, -2 }, { 64, 10, -2 }, { -2615, 10, -2 }, { 1235, 10, -2 }, { 444, 10, -2 }, { -36, 10, -2 }, { -304, 10, -2 }, { -24, 10, -2 }, { -195, 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 { 1321727, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 1, 36, 30, 34, 22, 28, 17, 43, 15, 26, 21, 40, 41, 18, 10, 33, 37, 45, 42, 8, 6, 31, 24, 44, 23, 29, 9, 35, 16, 27, 39, 13, 2, 5, 25, 32, 19, 7, 38, 3, 14, 20, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.19", "10 0.12", "11 -0.15", "12 0.3", "13 -0.15", "14 0.09", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.54", "21 0.54", "22 0.09", "23 0.06", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 0.28", "32 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.55", "7 -0.51", "8 -0.37", "9 0.09" } }, { 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 { 9, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 14 16 18 19 24 25 rings", "6 22 26 27 28 29 30 rings", "6 9 10 11 13 15 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }