PC-Compounds ::= { { id { id cid 60158798 }, 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, o, o, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 2, 3, 8, 15, 19, 28, 19, 30, 31, 31, 13, 17, 14, 16, 18, 12, 22, 27, 12, 21, 14, 19, 33, 34, 35, 16, 36, 37, 38, 39, 20, 40, 41, 21, 42, 43, 23, 24, 22, 44, 25, 45, 26, 46, 29, 47, 29, 48, 30, 49, 50, 51, 52, 53, 54, 55, 56, 32, 57, 58, 59 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 19, below 33, 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 { { -26371, 10, -4 }, { -27101, 10, -4 }, { -38353, 10, -4 }, { -4064, 10, -4 }, { -25878, 10, -4 }, { 33387, 10, -4 }, { 21987, 10, -4 }, { -19144, 10, -4 }, { 686, 10, -3 }, { 43231, 10, -4 }, { 38218, 10, -4 }, { 46034, 10, -4 }, { -7505, 10, -4 }, { 1316, 10, -4 }, { -14205, 10, -4 }, { -1334, 10, -4 }, { -19031, 10, -4 }, { 20516, 10, -4 }, { -13802, 10, -4 }, { -26689, 10, -4 }, { 30523, 10, -4 }, { 3357, 10, -3 }, { -20188, 10, -4 }, { -40301, 10, -4 }, { -27297, 10, -4 }, { -47412, 10, -4 }, { 50092, 10, -4 }, { -8716, 10, -4 }, { -40909, 10, -4 }, { 40493, 10, -4 }, { 24386, 10, -4 }, { 1769, 10, -3 }, { -117, 10, -3 }, { -3701, 10, -4 }, { 9498, 10, -4 }, { -19093, 10, -4 }, { -12231, 10, -4 }, { 4355, 10, -4 }, { -3428, 10, -4 }, { -8754, 10, -4 }, { -23377, 10, -4 }, { 21097, 10, -4 }, { 23836, 10, -4 }, { 29886, 10, -4 }, { -9582, 10, -4 }, { -45493, 10, -4 }, { -22228, 10, -4 }, { -58011, 10, -4 }, { 57057, 10, -4 }, { 55886, 10, -4 }, { 4, 10, -4 }, { -14436, 10, -4 }, { -14789, 10, -4 }, { -46445, 10, -4 }, { 46267, 10, -4 }, { 33388, 10, -4 }, { 12766, 10, -4 }, { 10092, 10, -4 }, { 25065, 10, -4 } }, y { { 24722, 10, -4 }, { 33253, 10, -4 }, { 22258, 10, -4 }, { 3591, 10, -4 }, { 491, 10, -3 }, { -24602, 10, -4 }, { -40864, 10, -4 }, { 9756, 10, -4 }, { 25588, 10, -4 }, { 2348, 10, -4 }, { 18401, 10, -4 }, { 7755, 10, -4 }, { 8801, 10, -4 }, { 21206, 10, -4 }, { 31368, 10, -4 }, { 36224, 10, -4 }, { -897, 10, -4 }, { 30631, 10, -4 }, { 5584, 10, -4 }, { -13102, 10, -4 }, { 19522, 10, -4 }, { 936, 10, -3 }, { -23383, 10, -4 }, { -14146, 10, -4 }, { -3471, 10, -3 }, { -25472, 10, -4 }, { -9487, 10, -4 }, { 412, 10, -4 }, { -35754, 10, -4 }, { -20901, 10, -4 }, { -34791, 10, -4 }, { -37584, 10, -4 }, { 275, 10, -4 }, { 29412, 10, -4 }, { 18465, 10, -4 }, { 39872, 10, -4 }, { 23942, 10, -4 }, { 40941, 10, -4 }, { 44213, 10, -4 }, { -3571, 10, -4 }, { 2818, 10, -4 }, { 37556, 10, -4 }, { 36302, 10, -4 }, { 6696, 10, -4 }, { -22726, 10, -4 }, { -6214, 10, -4 }, { -42717, 10, -4 }, { -26286, 10, -4 }, { -12524, 10, -4 }, { -67, 10, -2 }, { -927, 10, -4 }, { -8914, 10, -4 }, { 8612, 10, -4 }, { -44574, 10, -4 }, { -29509, 10, -4 }, { -17976, 10, -4 }, { -28532, 10, -4 }, { -4533, 10, -3 }, { -4114, 10, -3 } }, z { { -6941, 10, -4 }, { 476, 10, -3 }, { -14763, 10, -4 }, { 28774, 10, -4 }, { 21285, 10, -4 }, { -113, 10, -4 }, { -11914, 10, -4 }, { -2971, 10, -4 }, { -5491, 10, -4 }, { -4169, 10, -4 }, { 9245, 10, -4 }, { 7799, 10, -4 }, { 6249, 10, -4 }, { 7436, 10, -4 }, { -18095, 10, -4 }, { -11576, 10, -4 }, { -13361, 10, -4 }, { -3533, 10, -4 }, { 19441, 10, -4 }, { -9086, 10, -4 }, { -2001, 10, -4 }, { -10705, 10, -4 }, { -226, 10, -3 }, { -11944, 10, -4 }, { 1705, 10, -4 }, { -7978, 10, -4 }, { -869, 10, -3 }, { 4193, 10, -3 }, { -1154, 10, -4 }, { -11861, 10, -4 }, { -1566, 10, -4 }, { 11548, 10, -4 }, { 3509, 10, -4 }, { 12719, 10, -4 }, { 14241, 10, -4 }, { -23001, 10, -4 }, { -25888, 10, -4 }, { -19701, 10, -4 }, { -4344, 10, -4 }, { -16134, 10, -4 }, { -22724, 10, -4 }, { 497, 10, -3 }, { -12338, 10, -4 }, { -20511, 10, -4 }, { 0, 10, 0 }, { -17253, 10, -4 }, { 7011, 10, -4 }, { -10203, 10, -4 }, { -79, 10, -3 }, { -17553, 10, -4 }, { 48387, 10, -4 }, { 41769, 10, -4 }, { 45881, 10, -4 }, { 1933, 10, -4 }, { -15433, 10, -4 }, { -19683, 10, -4 }, { 15198, 10, -4 }, { 10167, 10, -4 }, { 18784, 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 "0395F34E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621258, 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 { 40617, 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 { "107951 10 17098916931857441589", "12156800 1 15377887562183679678", "12422481 6 18198363882379567225", "12539773 59 17703228412471008126", "12596599 1 17916318138775213230", "13122387 1 17402332569027526590", "13383661 66 17985289588236495590", "1361 2 17903637736816193870", "14400156 96 16544403377265967649", "14725015 67 18264475351657487322", "17909252 39 18048877695449898753", "19930381 70 18191300683453447391", "20764821 26 18262526892556564630", "20775438 99 17908102591628308799", "20775530 9 18272651285640195398", "3027735 51 18411138077729924499", "4394409 98 16889168514479777903", "463206 1 18266178331996441550", "469060 322 18336556030859138280", "5309563 4 18266177416688899199", "66674814 147 18050000288168405778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60227, 10, -2 }, { 891, 10, -2 }, { 599, 10, -2 }, { 231, 10, -2 }, { 41, 10, -1 }, { 224, 10, -2 }, { -317, 10, -2 }, { 544, 10, -2 }, { 309, 10, -2 }, { -58, 10, -2 }, { 183, 10, -2 }, { -104, 10, -2 }, { -49, 10, -2 }, { 45, 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 { 12374, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3462, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 106, 29, 124, 80, 92, 61, 104, 50, 135, 53, 75, 87, 94, 76, 44, 102, 26, 111, 70, 110, 68, 121, 112, 73, 47, 10, 62, 105, 126, 5, 24, 31, 51, 8, 16, 85, 71, 123, 82, 118, 130, 11, 96, 116, 131, 86, 133, 20, 63, 55, 127, 40, 6, 48, 25, 45, 100, 34, 83, 113, 18, 97, 60, 117, 57, 66, 7, 72, 84, 122, 119, 69, 28, 108, 128, 15, 77, 132, 46, 33, 30, 81, 56, 43, 42, 120, 32, 115, 114, 54, 52, 65, 95, 13, 91, 103, 64, 134, 21, 19, 37, 67, 99, 109, 14, 89, 58, 90, 129, 27, 4, 49, 101, 88, 36, 9, 74, 93, 23, 17, 98, 59, 35, 22, 2, 12, 38, 79, 78, 3, 107, 39, 125, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.33", "10 0.31", "11 -0.23", "12 -0.42", "13 0.42", "14 0.27", "15 0.11", "16 0.27", "17 0.5", "18 0.45", "19 0.66", "2 -0.65", "20 -0.14", "21 0.05", "22 -0.3", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.26", "28 0.28", "29 -0.15", "3 -0.65", "30 0.28", "31 0.66", "32 0.06", "4 -0.43", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "54 0.15", "6 -0.43", "7 -0.57", "8 -0.85", "9 -0.81" } }, { 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 { 112, 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 5 acceptor", "1 7 acceptor", "1 9 cation", "5 10 11 12 21 22 rings", "6 20 23 24 25 26 29 rings", "7 1 8 9 13 14 15 16 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 } } }