PC-Compounds ::= { { id { id cid 56419921 }, 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, s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 3, 3, 6, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 4, 5, 9, 18, 18, 25, 7, 8, 11, 26, 17, 15, 16, 17, 19, 41, 29, 51, 13, 14, 17, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 20, 21, 22, 23, 42, 27, 43, 28, 44, 25, 45, 26, 27, 28, 46, 47, 48, 49, 50, 30, 52, 53, 31, 54, 55, 56 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 { { 63368, 10, -4 }, { 58772, 10, -4 }, { -56934, 10, -4 }, { 72548, 10, -4 }, { 67979, 10, -4 }, { 14696, 10, -4 }, { -48941, 10, -4 }, { -59356, 10, -4 }, { 50259, 10, -4 }, { 1734, 10, -4 }, { -72042, 10, -4 }, { 24818, 10, -4 }, { 31847, 10, -4 }, { 34509, 10, -4 }, { 40591, 10, -4 }, { 43338, 10, -4 }, { 1327, 10, -3 }, { 54964, 10, -4 }, { -11079, 10, -4 }, { 45809, 10, -4 }, { -13145, 10, -4 }, { -21642, 10, -4 }, { 41869, 10, -4 }, { -36341, 10, -4 }, { 48161, 10, -4 }, { -49848, 10, -4 }, { -25776, 10, -4 }, { -34273, 10, -4 }, { -80686, 10, -4 }, { -94953, 10, -4 }, { -103517, 10, -4 }, { 2085, 10, -3 }, { 24578, 10, -4 }, { 38202, 10, -4 }, { 41003, 10, -4 }, { 2907, 10, -3 }, { 34249, 10, -4 }, { 45922, 10, -4 }, { 50774, 10, -4 }, { 37537, 10, -4 }, { 2343, 10, -4 }, { 42178, 10, -4 }, { -5451, 10, -4 }, { -20167, 10, -4 }, { 34804, 10, -4 }, { 47041, 10, -4 }, { -49124, 10, -4 }, { -56318, 10, -4 }, { -27138, 10, -4 }, { -42414, 10, -4 }, { -72216, 10, -4 }, { -79205, 10, -4 }, { -78128, 10, -4 }, { -98555, 10, -4 }, { -113792, 10, -4 }, { -100472, 10, -4 } }, y { { -313, 10, -4 }, { -25827, 10, -4 }, { -5294, 10, -4 }, { -49, 10, -4 }, { 203, 10, -3 }, { 2245, 10, -4 }, { -15217, 10, -4 }, { 7723, 10, -4 }, { 10231, 10, -4 }, { 20356, 10, -4 }, { -12102, 10, -4 }, { 2358, 10, -3 }, { 24272, 10, -4 }, { 19905, 10, -4 }, { 12061, 10, -4 }, { 7907, 10, -4 }, { 14011, 10, -4 }, { -15833, 10, -4 }, { 14635, 10, -4 }, { -21742, 10, -4 }, { 1119, 10, -4 }, { 22517, 10, -4 }, { -34645, 10, -4 }, { 3366, 10, -4 }, { -38106, 10, -4 }, { -2662, 10, -4 }, { -4515, 10, -4 }, { 16882, 10, -4 }, { -4949, 10, -4 }, { -7949, 10, -4 }, { -13639, 10, -4 }, { 33554, 10, -4 }, { 2542, 10, -3 }, { 33224, 10, -4 }, { 28552, 10, -4 }, { 17934, 10, -4 }, { 3235, 10, -4 }, { 13731, 10, -4 }, { 6889, 10, -4 }, { -134, 10, -3 }, { 30247, 10, -4 }, { -17165, 10, -4 }, { -5613, 10, -4 }, { 33063, 10, -4 }, { -41075, 10, -4 }, { -4726, 10, -3 }, { -12273, 10, -4 }, { 3999, 10, -4 }, { -15109, 10, -4 }, { 23148, 10, -4 }, { -22322, 10, -4 }, { 5867, 10, -4 }, { -8083, 10, -4 }, { -5172, 10, -4 }, { -15493, 10, -4 }, { -16534, 10, -4 } }, z { { -35, 10, -2 }, { 10137, 10, -4 }, { 8459, 10, -4 }, { 7677, 10, -4 }, { -1701, 10, -3 }, { 7486, 10, -4 }, { 15472, 10, -4 }, { 14485, 10, -4 }, { -202, 10, -4 }, { -105, 10, -4 }, { 4241, 10, -4 }, { 4909, 10, -4 }, { -866, 10, -3 }, { 16162, 10, -4 }, { -11401, 10, -4 }, { 12796, 10, -4 }, { 4323, 10, -4 }, { -3237, 10, -4 }, { -1939, 10, -4 }, { -11666, 10, -4 }, { 821, 10, -4 }, { -6507, 10, -4 }, { -7083, 10, -4 }, { -5552, 10, -4 }, { 4672, 10, -4 }, { -7476, 10, -4 }, { -985, 10, -4 }, { -8314, 10, -4 }, { -5318, 10, -4 }, { -2064, 10, -4 }, { -10622, 10, -4 }, { 725, 10, -3 }, { -16788, 10, -4 }, { -8817, 10, -4 }, { 18073, 10, -4 }, { 25479, 10, -4 }, { -12539, 10, -4 }, { -20812, 10, -4 }, { 2078, 10, -3 }, { 12503, 10, -4 }, { -2424, 10, -4 }, { -20773, 10, -4 }, { 4334, 10, -4 }, { -869, 10, -3 }, { -12168, 10, -4 }, { 10309, 10, -4 }, { -12661, 10, -4 }, { -13245, 10, -4 }, { 1004, 10, -4 }, { -11858, 10, -4 }, { 3064, 10, -4 }, { -4507, 10, -4 }, { -15493, 10, -4 }, { 7812, 10, -4 }, { -769, 10, -3 }, { -20618, 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 "035CE65100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 571732, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55858, 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 { "117089 54 18195815072466628026", "11963148 33 18335978782939574450", "12522641 24 17774998028909340512", "13533116 47 18202282515639940968", "13617811 41 17530965782505641453", "13782708 43 18261114036819838305", "14216079 64 18410008841055271583", "14347332 77 18338517443454883597", "15082195 135 12179838381957635524", "15152005 1 17979635633280785942", "15183329 4 18343589533479689889", "15352257 5 18408326583590317291", "15475509 35 18272644641605265728", "15799311 1 18265073416946457272", "17134984 74 18335703819839412814", "17324776 126 17248913343697159634", "19301679 30 18342172228637516961", "20567600 247 18412823573610853926", "21792938 131 17968925410651073523", "23559900 14 18261105262170556405", "2838139 119 9943526276091747817", "34797466 226 17240483645416827613", "404807 78 18188224199287067058", "439807 62 18260831483959648450", "46194498 28 17894351090685370140", "4625314 4 8430312455021154545", "463206 1 18272082847072101366", "504579 68 15791448227980425613", "5104073 3 18129942265636202160", "57828716 16 17060063614579475131", "58902169 19 12396298188129864656", "9831232 110 18260832622199990819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60522, 10, -2 }, { 2726, 10, -2 }, { 338, 10, -2 }, { 131, 10, -2 }, { 5642, 10, -2 }, { 202, 10, -2 }, { 14, 10, -2 }, { 1756, 10, -2 }, { -277, 10, -2 }, { -617, 10, -2 }, { -2, 10, -2 }, { -6, 10, -1 }, { -4, 10, -2 }, { 18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1228569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 351, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 159, 80, 127, 83, 155, 36, 153, 101, 156, 148, 103, 135, 8, 118, 115, 110, 130, 145, 116, 129, 133, 126, 104, 25, 112, 21, 107, 140, 61, 143, 14, 158, 152, 99, 84, 86, 114, 65, 150, 90, 106, 55, 50, 161, 134, 78, 7, 68, 160, 94, 42, 147, 109, 73, 45, 29, 102, 79, 4, 63, 139, 74, 131, 38, 69, 149, 71, 132, 157, 66, 123, 15, 30, 64, 138, 28, 97, 24, 146, 136, 57, 142, 41, 87, 88, 105, 82, 92, 98, 119, 12, 47, 31, 52, 124, 10, 13, 77, 121, 23, 91, 9, 128, 122, 34, 81, 100, 39, 62, 137, 95, 16, 67, 33, 49, 75, 120, 27, 70, 144, 46, 60, 26, 76, 89, 56, 43, 113, 154, 2, 51, 32, 141, 22, 48, 37, 44, 125, 35, 54, 96, 85, 40, 5, 117, 53, 93, 111, 6, 11, 108, 17, 151, 20, 58, 19, 72, 18, 59, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 1.5", "10 -0.55", "11 -0.91", "12 0.06", "15 0.36", "16 0.36", "17 0.57", "18 -0.02", "19 0.12", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.11", "26 0.25", "27 -0.15", "28 -0.15", "29 0.49", "3 1.33", "30 -0.29", "31 -0.3", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.42", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.65", "8 -0.65", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 10 donor", "1 11 donor", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 18 20 23 25 rings", "6 19 21 22 24 27 28 rings", "6 9 12 13 14 15 16 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 3 } } }