PC-Compounds ::= { { id { id cid 51171978 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 13, 15, 18, 8, 9, 12, 10, 11, 13, 7, 15, 18, 10, 25, 26, 11, 27, 28, 29, 30, 31, 32, 15, 33, 34, 14, 16, 17, 35, 36, 37, 38, 39, 40, 41, 19, 20, 21, 22, 42, 23, 43, 24, 44, 24, 45 }, order { single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 74977, 10, -4 }, { -48903, 10, -4 }, { 17374, 10, -4 }, { -15417, 10, -4 }, { -3904, 10, -3 }, { 13153, 10, -4 }, { 25828, 10, -4 }, { -14863, 10, -4 }, { -28499, 10, -4 }, { -25892, 10, -4 }, { -39827, 10, -4 }, { -4645, 10, -4 }, { -49821, 10, -4 }, { -63311, 10, -4 }, { 8602, 10, -4 }, { -74108, 10, -4 }, { -65197, 10, -4 }, { 27868, 10, -4 }, { 39233, 10, -4 }, { 50462, 10, -4 }, { 39058, 10, -4 }, { 61516, 10, -4 }, { 50111, 10, -4 }, { 6134, 10, -3 }, { -525, 10, -3 }, { -15929, 10, -4 }, { -30049, 10, -4 }, { -28956, 10, -4 }, { -24307, 10, -4 }, { -25662, 10, -4 }, { -4923, 10, -3 }, { -39182, 10, -4 }, { -3911, 10, -4 }, { -6576, 10, -4 }, { -64179, 10, -4 }, { -7229, 10, -3 }, { -83941, 10, -4 }, { -7465, 10, -3 }, { -74857, 10, -4 }, { -57372, 10, -4 }, { -64893, 10, -4 }, { 50818, 10, -4 }, { 30495, 10, -4 }, { 70198, 10, -4 }, { 49839, 10, -4 } }, y { { 25616, 10, -4 }, { 23895, 10, -4 }, { -7395, 10, -4 }, { -1221, 10, -3 }, { 2895, 10, -4 }, { -25557, 10, -4 }, { -21064, 10, -4 }, { 2454, 10, -4 }, { -16557, 10, -4 }, { 7737, 10, -4 }, { -11607, 10, -4 }, { -17244, 10, -4 }, { 11714, 10, -4 }, { 5676, 10, -4 }, { -17284, 10, -4 }, { 13893, 10, -4 }, { 5209, 10, -4 }, { -10451, 10, -4 }, { -175, 10, -3 }, { -4106, 10, -4 }, { 907, 10, -3 }, { 4357, 10, -4 }, { 17533, 10, -4 }, { 15176, 10, -4 }, { 5746, 10, -4 }, { 6984, 10, -4 }, { -12848, 10, -4 }, { -27509, 10, -4 }, { 4306, 10, -4 }, { 18682, 10, -4 }, { -14781, 10, -4 }, { -16254, 10, -4 }, { -11699, 10, -4 }, { -27713, 10, -4 }, { -4336, 10, -4 }, { 14639, 10, -4 }, { 9278, 10, -4 }, { 24086, 10, -4 }, { 731, 10, -4 }, { -672, 10, -4 }, { 15259, 10, -4 }, { -12477, 10, -4 }, { 11232, 10, -4 }, { 2401, 10, -4 }, { 25927, 10, -4 } }, z { { 2055, 10, -4 }, { -5142, 10, -4 }, { 6456, 10, -4 }, { 1861, 10, -4 }, { -4026, 10, -4 }, { -5902, 10, -4 }, { -9104, 10, -4 }, { 962, 10, -4 }, { 6975, 10, -4 }, { -8205, 10, -4 }, { -2035, 10, -4 }, { 10371, 10, -4 }, { -3428, 10, -4 }, { -432, 10, -4 }, { 3214, 10, -4 }, { -7251, 10, -4 }, { 14629, 10, -4 }, { -1655, 10, -4 }, { -759, 10, -4 }, { -8692, 10, -4 }, { 8042, 10, -4 }, { -7823, 10, -4 }, { 8911, 10, -4 }, { 979, 10, -4 }, { -3142, 10, -4 }, { 10911, 10, -4 }, { 17196, 10, -4 }, { 7328, 10, -4 }, { -18504, 10, -4 }, { -8351, 10, -4 }, { 2459, 10, -4 }, { -11949, 10, -4 }, { 19813, 10, -4 }, { 1307, 10, -3 }, { -4719, 10, -4 }, { -18032, 10, -4 }, { -5827, 10, -4 }, { -326, 10, -3 }, { 17188, 10, -4 }, { 19532, 10, -4 }, { 18995, 10, -4 }, { -15622, 10, -4 }, { 1438, 10, -3 }, { -14064, 10, -4 }, { 15813, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030CD28A00000002" }, { 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 { 446767, 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 { 30447, 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 17967816050642025585", "10638233 991 17704352152536821953", "10763959 59 18409735101594593188", "11273773 42 17775297061754964393", "11646440 116 18334585637208423465", "12403259 415 18339371850511354162", "12633257 1 16660363718500360086", "12730499 353 18411706452211593146", "12760667 363 8718827583435723411", "12788726 201 16701744826707447851", "12895836 83 18272929432059631279", "12895837 130 18339643463551784348", "13402501 40 18409446998982386228", "13668630 136 11743838058364646253", "13673619 4 9799695908962406810", "13690498 29 17059200618395709335", "13911852 28 8141819282562629528", "14216079 64 9871747992710118765", "14251751 18 8502363438813867213", "14251764 30 9367355829581876628", "14461889 52 17749118794184117979", "14528608 73 18201996637989383878", "14556957 393 16415494769254387024", "14681490 219 17988924444380686625", "15183329 4 16917352528057622273", "15238133 3 17676490601335828084", "15510800 12 8430330051660318336", "15519825 34 15936981871807740377", "1768 4 18340496650632315001", "17857418 61 8646763396306602081", "17980427 23 17822573922876653134", "18335252 114 18131066018085490716", "18608769 82 18337394941510419323", "18643901 69 11527961070300235841", "190975 80 7853574579027434484", "19377110 9 16660645167839278827", "20281389 69 18186800257690675328", "21033648 29 18269265928399095720", "21150785 3 17704066301304622695", "21307412 95 11887669589837059981", "21585481 104 15984563130025739712", "221357 26 17775568620137367928", "23016692 55 12751236995331942998", "23198884 109 17131835352884566121", "23522609 53 16988018093694414723", "23559900 14 18271238430062328993", "24771293 8 18260265244625898413", "25122255 55 9943517536165791413", "270888 7 18409163329282181332", "2838139 119 18411129234629444142", "2916195 48 18261110747333883995", "3014063 24 10665233669944916777", "34797466 226 17989210313482727343", "3545911 37 18409452461990505983", "4073 2 18260832626299955130", "437815 12 9295289438976361199", "46194498 28 17844814685343453062", "465052 167 8142085373224721522", "5104073 3 17967813804110620051", "53794403 172 18189902096253063916", "5385378 56 17967245369974656322", "54039377 194 8358272458207848944", "543368 44 18412824673439213669", "59682541 35 18113911472571857513", "59682541 52 16056605357145026684", "5969126 39 18194400228951588067", "6327066 14 18341048622954912164" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46412, 10, -2 }, { 2103, 10, -2 }, { 251, 10, -2 }, { 102, 10, -2 }, { 26, 10, -1 }, { 14, 10, -2 }, { 13, 10, -2 }, { -1751, 10, -2 }, { -65, 10, -2 }, { -128, 10, -2 }, { -5, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { 158, 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 { 970515, 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 { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 55, 16, 74, 17, 57, 65, 67, 4, 3, 24, 73, 30, 66, 63, 18, 5, 42, 13, 35, 61, 49, 25, 41, 50, 39, 12, 60, 28, 11, 22, 44, 53, 45, 36, 43, 64, 69, 51, 68, 29, 58, 70, 37, 62, 33, 32, 47, 52, 72, 59, 19, 1, 6, 27, 54, 23, 15, 56, 8, 48, 7, 9, 40, 26, 31, 14, 20, 21, 46, 10, 38, 34, 71 } } } } }, 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 { "26", "1 -0.18", "10 0.3", "11 0.3", "12 0.45", "13 0.57", "14 0.06", "15 0.3", "18 0.43", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.28", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.66", "6 -0.34", "7 -0.34", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "6", "1 2 acceptor", "1 4 cation", "3 14 16 17 hydrophobe", "5 3 6 7 15 18 rings", "6 19 20 21 22 23 24 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 24, 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 1 } } }