PC-Compounds ::= { { id { id cid 55933238 }, 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 }, element { f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 20, 30, 13, 23, 11, 13, 33, 12, 23, 38, 10, 13, 31, 32, 14, 15, 12, 16, 17, 18, 34, 19, 35, 21, 36, 22, 37, 20, 39, 20, 40, 22, 41, 42, 24, 25, 26, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -76697, 10, -4 }, { -56948, 10, -4 }, { -59929, 10, -4 }, { -60814, 10, -4 }, { -11076, 10, -4 }, { 53115, 10, -4 }, { 7281, 10, -4 }, { 32121, 10, -4 }, { -10955, 10, -4 }, { -24233, 10, -4 }, { 15665, 10, -4 }, { 27838, 10, -4 }, { -5195, 10, -4 }, { -36075, 10, -4 }, { -24686, 10, -4 }, { 11665, 10, -4 }, { 36011, 10, -4 }, { -48368, 10, -4 }, { -36978, 10, -4 }, { -48818, 10, -4 }, { 19837, 10, -4 }, { 32009, 10, -4 }, { 44072, 10, -4 }, { 45789, 10, -4 }, { 58605, 10, -4 }, { 34616, 10, -4 }, { 60248, 10, -4 }, { 36257, 10, -4 }, { 49073, 10, -4 }, { -63429, 10, -4 }, { -1204, 10, -3 }, { -3988, 10, -4 }, { 10571, 10, -4 }, { -35854, 10, -4 }, { -15524, 10, -4 }, { 2432, 10, -4 }, { 45529, 10, -4 }, { 25899, 10, -4 }, { -57559, 10, -4 }, { -37186, 10, -4 }, { 16734, 10, -4 }, { 38356, 10, -4 }, { 67449, 10, -4 }, { 24452, 10, -4 }, { 70225, 10, -4 }, { 27562, 10, -4 }, { 50351, 10, -4 } }, y { { -759, 10, -3 }, { 1416, 10, -4 }, { -20182, 10, -4 }, { -12345, 10, -4 }, { 26859, 10, -4 }, { 3971, 10, -4 }, { 13282, 10, -4 }, { 415, 10, -3 }, { 3768, 10, -4 }, { -539, 10, -4 }, { 21944, 10, -4 }, { 17536, 10, -4 }, { 16091, 10, -4 }, { 4544, 10, -4 }, { -9593, 10, -4 }, { 35174, 10, -4 }, { 26358, 10, -4 }, { 572, 10, -4 }, { -13564, 10, -4 }, { -8483, 10, -4 }, { 43997, 10, -4 }, { 39588, 10, -4 }, { -1825, 10, -4 }, { -15819, 10, -4 }, { -21114, 10, -4 }, { -23945, 10, -4 }, { -34536, 10, -4 }, { -37366, 10, -4 }, { -42661, 10, -4 }, { -9687, 10, -4 }, { 6167, 10, -4 }, { -4695, 10, -4 }, { 3757, 10, -4 }, { 11621, 10, -4 }, { -13611, 10, -4 }, { 39413, 10, -4 }, { 23774, 10, -4 }, { -155, 10, -3 }, { 4573, 10, -4 }, { -20669, 10, -4 }, { 54302, 10, -4 }, { 46467, 10, -4 }, { -1495, 10, -3 }, { -20407, 10, -4 }, { -38659, 10, -4 }, { -43723, 10, -4 }, { -53116, 10, -4 } }, z { { -15541, 10, -4 }, { -18079, 10, -4 }, { -21695, 10, -4 }, { -224, 10, -4 }, { 14181, 10, -4 }, { -12448, 10, -4 }, { 8533, 10, -4 }, { -1967, 10, -4 }, { 21099, 10, -4 }, { 15438, 10, -4 }, { 1455, 10, -4 }, { -3735, 10, -4 }, { 14305, 10, -4 }, { 2078, 10, -3 }, { 4838, 10, -4 }, { -421, 10, -4 }, { -10803, 10, -4 }, { 1552, 10, -3 }, { -423, 10, -4 }, { 4919, 10, -4 }, { -7489, 10, -4 }, { -1268, 10, -3 }, { -6216, 10, -4 }, { -2659, 10, -4 }, { -1145, 10, -4 }, { -746, 10, -4 }, { 2282, 10, -4 }, { 2682, 10, -4 }, { 4195, 10, -4 }, { -13959, 10, -4 }, { 31757, 10, -4 }, { 20787, 10, -4 }, { 9569, 10, -4 }, { 29024, 10, -4 }, { 59, 10, -3 }, { 3244, 10, -4 }, { -15198, 10, -4 }, { 3609, 10, -4 }, { 19713, 10, -4 }, { -864, 10, -3 }, { -8961, 10, -4 }, { -18194, 10, -4 }, { -2535, 10, -4 }, { -2201, 10, -4 }, { 3468, 10, -4 }, { 4083, 10, -4 }, { 6844, 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 "0355793600000001" }, { 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 { 1009667, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10049733 167 17535730916738332362", "10429389 16 17894627020257986245", "10448021 39 18412544305894159022", "10622 236 18342462499743737883", "10674148 151 12396304730225542138", "11069576 57 18341336664593642742", "11103572 155 18194693786040633051", "11135609 149 18337373981632418180", "11135926 11 18191044472007426768", "11719270 70 18192995040227221232", "11720765 8 18340476837611003065", "12107183 9 18124054354978611657", "12144600 37 18260837051266166211", "12342043 65 17026038221940103401", "14068700 675 18201717301990672610", "1454969 45 18336277791074281572", "15183329 4 18408040728205816065", "15250474 111 18201165450391103099", "15419009 47 18121213182767995341", "15721738 15 18040995120406900346", "15950262 2 14565088289050138644", "15968369 26 18122050172745059538", "16989713 51 17834122949220313774", "19315092 285 17989487390755909656", "19319366 153 18054234507658032684", "21133410 58 18335129904260329151", "21458453 9 12535052200395034287", "23559900 14 18336830891380556865", "23569914 152 17901360339735825309", "3459 83 18410014304444180489", "3729539 64 18409446995003910659", "3882209 13 17535447246457969338", "397830 11 11455891378104234901", "4015057 19 18334023795461631563", "437795 70 17023182678615628533", "4440575 13 18130213973962971502", "44880168 125 17409668557953096694", "46194498 28 16951993818896425548", "463206 1 18261974976395609442", "5223283 242 17531246123970091093", "5283384 97 18411704283421614866", "563151 97 18121530048433889536", "57035037 87 14923948994826828804", "59682541 52 18334855052196009397", "613672 6 18187377489291584706", "96874 4 18130781235741901711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56799, 10, -2 }, { 1738, 10, -2 }, { 556, 10, -2 }, { 174, 10, -2 }, { 194, 10, -1 }, { 228, 10, -2 }, { -2, 10, -2 }, { -1747, 10, -2 }, { 786, 10, -2 }, { -1139, 10, -2 }, { 102, 10, -2 }, { 348, 10, -2 }, { 19, 10, -2 }, { -315, 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 { 1230186, 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 { 3092, 10, -1 } } } } }, 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, 78, 11, 73, 53, 88, 27, 70, 94, 5, 9, 83, 8, 82, 3, 46, 63, 20, 14, 75, 65, 72, 48, 57, 71, 42, 12, 50, 69, 49, 47, 81, 80, 6, 90, 41, 84, 79, 2, 54, 40, 92, 21, 28, 29, 36, 91, 43, 56, 61, 15, 64, 39, 10, 77, 95, 51, 68, 13, 35, 93, 76, 89, 52, 34, 17, 16, 33, 59, 37, 60, 87, 62, 30, 24, 45, 67, 97, 96, 18, 38, 98, 19, 55, 58, 86, 25, 4, 85, 44, 26, 74, 23, 66, 7, 31, 22, 32 } } } } }, 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 { "45", "1 -0.34", "10 -0.14", "11 0.12", "12 0.12", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.08", "21 -0.15", "22 -0.15", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.3", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.55", "9 0.2" } }, { 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 { 9, 10, 0 } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 10 14 15 18 19 20 rings", "6 11 12 16 17 21 22 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 6 } } }