PC-Compounds ::= { { id { id cid 56282632 }, 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 }, element { s, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 21, 17, 27, 14, 15, 24, 28, 25, 29, 10, 14, 18, 11, 15, 38, 16, 19, 15, 30, 31, 12, 32, 33, 17, 34, 35, 14, 16, 36, 37, 21, 39, 40, 41, 42, 43, 20, 22, 23, 44, 24, 45, 26, 46, 25, 26, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56 }, conformers { { x { { -15662, 10, -4 }, { 167, 10, -2 }, { 18209, 10, -4 }, { 44374, 10, -4 }, { -40894, 10, -4 }, { -64388, 10, -4 }, { 39114, 10, -4 }, { 49315, 10, -4 }, { -3683, 10, -4 }, { 47769, 10, -4 }, { 48749, 10, -4 }, { 34808, 10, -4 }, { 20495, 10, -4 }, { 25663, 10, -4 }, { 47063, 10, -4 }, { 6033, 10, -4 }, { 29626, 10, -4 }, { 45501, 10, -4 }, { -15496, 10, -4 }, { -28093, 10, -4 }, { 1471, 10, -4 }, { -28475, 10, -4 }, { -39883, 10, -4 }, { -40647, 10, -4 }, { -52437, 10, -4 }, { -52055, 10, -4 }, { 11192, 10, -4 }, { -28405, 10, -4 }, { -75963, 10, -4 }, { 58127, 10, -4 }, { 4512, 10, -3 }, { 55923, 10, -4 }, { 52007, 10, -4 }, { 2775, 10, -3 }, { 34878, 10, -4 }, { 21615, 10, -4 }, { 26401, 10, -4 }, { 51465, 10, -4 }, { 36377, 10, -4 }, { 2894, 10, -3 }, { 53489, 10, -4 }, { 38299, 10, -4 }, { 49693, 10, -4 }, { 7165, 10, -4 }, { -19058, 10, -4 }, { -40241, 10, -4 }, { -608, 10, -2 }, { 17516, 10, -4 }, { 10025, 10, -4 }, { 1326, 10, -4 }, { -30476, 10, -4 }, { -2388, 10, -3 }, { -21601, 10, -4 }, { -84554, 10, -4 }, { -75505, 10, -4 }, { -77758, 10, -4 } }, y { { 24819, 10, -4 }, { -37626, 10, -4 }, { 31387, 10, -4 }, { -2133, 10, -4 }, { -21417, 10, -4 }, { -7249, 10, -4 }, { 21538, 10, -4 }, { -12186, 10, -4 }, { 9426, 10, -4 }, { 1174, 10, -3 }, { -2593, 10, -3 }, { -31918, 10, -4 }, { 14023, 10, -4 }, { 23142, 10, -4 }, { -1378, 10, -4 }, { 16499, 10, -4 }, { -31719, 10, -4 }, { 29561, 10, -4 }, { 13001, 10, -4 }, { 7745, 10, -4 }, { 25319, 10, -4 }, { -4437, 10, -4 }, { 14855, 10, -4 }, { -9511, 10, -4 }, { -2401, 10, -4 }, { 9781, 10, -4 }, { -3752, 10, -3 }, { -28049, 10, -4 }, { 638, 10, -4 }, { 15315, 10, -4 }, { 10379, 10, -4 }, { -3158, 10, -3 }, { -26436, 10, -4 }, { -26485, 10, -4 }, { -42242, 10, -4 }, { 3584, 10, -4 }, { 15638, 10, -4 }, { -10523, 10, -4 }, { -37384, 10, -4 }, { -21426, 10, -4 }, { 35493, 10, -4 }, { 36331, 10, -4 }, { 23004, 10, -4 }, { 31833, 10, -4 }, { -9625, 10, -4 }, { 24505, 10, -4 }, { 15865, 10, -4 }, { -43223, 10, -4 }, { -27246, 10, -4 }, { -42216, 10, -4 }, { -37328, 10, -4 }, { -30922, 10, -4 }, { -2217, 10, -3 }, { -4719, 10, -4 }, { 1034, 10, -3 }, { 1627, 10, -4 } }, z { { 2118, 10, -3 }, { 11771, 10, -4 }, { -889, 10, -3 }, { -2008, 10, -3 }, { -13913, 10, -4 }, { -9452, 10, -4 }, { -7046, 10, -4 }, { 285, 10, -4 }, { 4215, 10, -4 }, { -594, 10, -4 }, { -4151, 10, -4 }, { -2831, 10, -4 }, { 7504, 10, -4 }, { -3526, 10, -4 }, { -8117, 10, -4 }, { 11027, 10, -4 }, { 11499, 10, -4 }, { -17454, 10, -4 }, { 8738, 10, -4 }, { 4031, 10, -4 }, { 20597, 10, -4 }, { -2752, 10, -4 }, { 6268, 10, -4 }, { -7298, 10, -4 }, { -5062, 10, -4 }, { 172, 10, -3 }, { 2487, 10, -3 }, { -15784, 10, -4 }, { -6755, 10, -4 }, { -855, 10, -4 }, { 9904, 10, -4 }, { 1894, 10, -4 }, { -14597, 10, -4 }, { -9245, 10, -4 }, { -6534, 10, -4 }, { 4382, 10, -4 }, { 16586, 10, -4 }, { 10072, 10, -4 }, { 18018, 10, -4 }, { 15201, 10, -4 }, { -12906, 10, -4 }, { -22118, 10, -4 }, { -25127, 10, -4 }, { 27074, 10, -4 }, { -4213, 10, -4 }, { 11231, 10, -4 }, { 3757, 10, -4 }, { 31743, 10, -4 }, { 28456, 10, -4 }, { 24492, 10, -4 }, { -21219, 10, -4 }, { -6231, 10, -4 }, { -22041, 10, -4 }, { -10928, 10, -4 }, { -11819, 10, -4 }, { 4005, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035ACE0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814399, 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 { 4568, 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 { "10448021 39 18339354150376231327", "10622 236 18195805167891598986", "10675989 125 18337953493190807088", "11135609 187 18264772228260385472", "11186622 123 18271800284703975167", "11796584 16 17917720075797789412", "12788726 201 17917717846872838721", "12838863 1 18116424857274604738", "13165054 146 17391083895609548916", "13383668 262 17750503156886652779", "13533116 47 18342740719177806272", "1361 2 18260833721896098564", "14117953 113 17259901823774341454", "14347332 77 18341050714303980305", "14931854 50 18337682927562845654", "15001296 14 18342735238778372790", "15183329 4 18408044017787151421", "152267 14 16964350873984388834", "15250474 111 18343867714411650540", "15403338 16 18339073805181655055", "16993438 75 17758120680675375514", "17134984 74 18337675316558562638", "17138139 8 18200310073610838686", "19026451 147 18043804295749789498", "19319366 153 18408598167089131282", "19958102 18 18412816989605863965", "20511986 3 18271798008455450980", "21304303 94 18408322215840627794", "21781055 127 16988571144502585947", "23559900 14 17630035191211659705", "3004659 81 18343588442953999724", "444735 86 18055618766859054127", "4573279 79 15722453749142289946", "46194498 28 17894629274931206812", "463206 1 18341894116820444850", "474144 1 18337380556979649346", "5326457 24 18412547595733911604", "59682541 52 18114180817743551645", "66674814 147 18260829319781246418", "7808743 9 12324247199483254945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55637, 10, -2 }, { 1491, 10, -2 }, { 487, 10, -2 }, { 189, 10, -2 }, { 1381, 10, -2 }, { 322, 10, -2 }, { 63, 10, -2 }, { 311, 10, -2 }, { -765, 10, -2 }, { -584, 10, -2 }, { 141, 10, -2 }, { -69, 10, -2 }, { 22, 10, -2 }, { -366, 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 { 113319, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3266, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 115, 93, 84, 92, 108, 123, 94, 107, 28, 64, 105, 10, 63, 38, 127, 74, 71, 9, 50, 85, 22, 124, 11, 56, 75, 80, 89, 88, 43, 120, 100, 81, 122, 96, 17, 79, 113, 58, 39, 72, 121, 118, 99, 53, 18, 65, 109, 19, 44, 101, 46, 117, 112, 16, 78, 116, 125, 91, 66, 126, 68, 52, 76, 90, 97, 40, 45, 119, 59, 69, 3, 111, 54, 37, 61, 29, 36, 33, 32, 57, 77, 20, 51, 42, 34, 48, 95, 35, 7, 114, 106, 60, 21, 2, 83, 41, 27, 62, 31, 15, 25, 103, 98, 4, 87, 110, 47, 55, 14, 26, 13, 102, 8, 5, 12, 82, 104, 73, 49, 23, 86, 6, 24, 67, 30 } } } } }, 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 0.36", "11 0.3", "13 0.24", "14 0.57", "15 0.57", "16 0.05", "17 0.28", "18 0.3", "19 0.33", "2 -0.56", "20 0.05", "21 -0.11", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "29 0.28", "3 -0.57", "38 0.37", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.36", "7 -0.66", "8 -0.73", "9 -0.57" } }, { 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 { 13, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 1 9 16 19 21 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 29, 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 } } }