PC-Compounds ::= { { id { id cid 44715414 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 9, 40, 12, 44, 22, 54, 22, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 12, 31, 11, 32, 33, 13, 34, 35, 14, 36, 15, 37, 38, 16, 39, 41, 42, 43, 17, 45, 20, 46, 19, 20, 47, 48, 21, 49, 50, 51, 22, 52, 53 }, order { single, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 14, below 36, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 39, right 16, rtop 45, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 46, right 20, rtop 18, rbottom 51, parity same, type planar } }, 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 }, conformers { { x { { 4752, 10, -3 }, { 49669, 10, -4 }, { -38639, 10, -4 }, { -31899, 10, -4 }, { 10154, 10, -4 }, { -2489, 10, -4 }, { 23159, 10, -4 }, { -151, 10, -2 }, { 36078, 10, -4 }, { -27753, 10, -4 }, { -40348, 10, -4 }, { 37411, 10, -4 }, { -52998, 10, -4 }, { 37253, 10, -4 }, { -65536, 10, -4 }, { 28344, 10, -4 }, { 2823, 10, -3 }, { 8176, 10, -4 }, { -5194, 10, -4 }, { 19301, 10, -4 }, { -15958, 10, -4 }, { -29381, 10, -4 }, { 10064, 10, -4 }, { 9879, 10, -4 }, { -2533, 10, -4 }, { -2424, 10, -4 }, { 23327, 10, -4 }, { 23152, 10, -4 }, { -15244, 10, -4 }, { -14921, 10, -4 }, { 36523, 10, -4 }, { -28038, 10, -4 }, { -27508, 10, -4 }, { -40144, 10, -4 }, { -40505, 10, -4 }, { 29432, 10, -4 }, { -52818, 10, -4 }, { -53368, 10, -4 }, { 44937, 10, -4 }, { 46707, 10, -4 }, { -66186, 10, -4 }, { -74461, 10, -4 }, { -65628, 10, -4 }, { 49948, 10, -4 }, { 20781, 10, -4 }, { 35704, 10, -4 }, { 6448, 10, -4 }, { 11511, 10, -4 }, { -8641, 10, -4 }, { -3754, 10, -4 }, { 19943, 10, -4 }, { -12833, 10, -4 }, { -1725, 10, -3 }, { -47507, 10, -4 } }, y { { -24696, 10, -4 }, { -7207, 10, -4 }, { 30178, 10, -4 }, { 18817, 10, -4 }, { -22484, 10, -4 }, { -2442, 10, -3 }, { -24396, 10, -4 }, { -22341, 10, -4 }, { -22234, 10, -4 }, { -23938, 10, -4 }, { -21534, 10, -4 }, { -8131, 10, -4 }, { -23458, 10, -4 }, { 3023, 10, -4 }, { -20753, 10, -4 }, { 13056, 10, -4 }, { 23703, 10, -4 }, { 35804, 10, -4 }, { 28911, 10, -4 }, { 33719, 10, -4 }, { 32245, 10, -4 }, { 26135, 10, -4 }, { -29518, 10, -4 }, { -12406, 10, -4 }, { -34507, 10, -4 }, { -17328, 10, -4 }, { -34564, 10, -4 }, { -17802, 10, -4 }, { -29548, 10, -4 }, { -12314, 10, -4 }, { -29555, 10, -4 }, { -34027, 10, -4 }, { -16862, 10, -4 }, { -11356, 10, -4 }, { -28436, 10, -4 }, { -6725, 10, -4 }, { -16705, 10, -4 }, { -33698, 10, -4 }, { 2781, 10, -4 }, { -33708, 10, -4 }, { -27548, 10, -4 }, { -22195, 10, -4 }, { -10471, 10, -4 }, { 1522, 10, -4 }, { 1308, 10, -3 }, { 23475, 10, -4 }, { 46636, 10, -4 }, { 32997, 10, -4 }, { 31933, 10, -4 }, { 18039, 10, -4 }, { 4115, 10, -3 }, { 28595, 10, -4 }, { 43118, 10, -4 }, { 26449, 10, -4 } }, z { { 5273, 10, -4 }, { -16198, 10, -4 }, { -12542, 10, -4 }, { 5984, 10, -4 }, { -2724, 10, -4 }, { 5671, 10, -4 }, { 5208, 10, -4 }, { -2749, 10, -4 }, { -2864, 10, -4 }, { 5696, 10, -4 }, { -2641, 10, -4 }, { -8955, 10, -4 }, { 572, 10, -3 }, { 115, 10, -3 }, { -2443, 10, -4 }, { 976, 10, -4 }, { 10765, 10, -4 }, { 613, 10, -4 }, { 3663, 10, -4 }, { 10554, 10, -4 }, { -6688, 10, -4 }, { -3471, 10, -4 }, { -1114, 10, -3 }, { -7004, 10, -4 }, { 997, 10, -3 }, { 14036, 10, -4 }, { 9351, 10, -4 }, { 13982, 10, -4 }, { -11014, 10, -4 }, { -7197, 10, -4 }, { -11021, 10, -4 }, { 9989, 10, -4 }, { 14074, 10, -4 }, { -6728, 10, -4 }, { -11164, 10, -4 }, { -16335, 10, -4 }, { 14354, 10, -4 }, { 9615, 10, -4 }, { 885, 10, -3 }, { 8832, 10, -4 }, { -11001, 10, -4 }, { 3726, 10, -4 }, { -62, 10, -2 }, { -20483, 10, -4 }, { -681, 10, -3 }, { 18649, 10, -4 }, { 8, 10, -4 }, { -9452, 10, -4 }, { 13636, 10, -4 }, { 4065, 10, -4 }, { 18484, 10, -4 }, { -16535, 10, -4 }, { -7192, 10, -4 }, { -10623, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AA4D9600000001" }, { 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 { 141126, 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 { 45737, 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 { "108634 29 18054229834955024526", "12038231 1 18410854364932879792", "15003188 8 17693930100448950144", "17093844 170 18051690246003709672", "19930381 70 17834109032613112059", "20621476 13 17906735052481671747", "221357 26 18412831304230818198", "238918 7 17912061052990660848", "3014063 31 18410574037023478535", "463206 1 18196364819146944277", "5047190 48 17473816703100764993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42927, 10, -2 }, { 1158, 10, -2 }, { 625, 10, -2 }, { 102, 10, -2 }, { 1228, 10, -2 }, { 465, 10, -2 }, { 12, 10, -2 }, { -846, 10, -2 }, { 116, 10, -2 }, { 75, 10, -2 }, { -2, 10, -1 }, { -49, 10, -2 }, { 24, 10, -2 }, { 188, 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 { 805536, 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 "2010.01.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 10, 59, 64, 63, 27, 118, 37, 19, 104, 33, 123, 125, 7, 98, 116, 13, 47, 30, 55, 36, 56, 16, 124, 119, 121, 68, 82, 69, 48, 84, 89, 105, 43, 46, 91, 39, 107, 72, 15, 100, 79, 126, 50, 54, 76, 35, 71, 109, 75, 70, 62, 115, 21, 78, 22, 102, 25, 114, 81, 4, 34, 24, 65, 85, 113, 12, 77, 67, 120, 28, 6, 80, 52, 51, 8, 45, 41, 111, 58, 97, 31, 18, 66, 26, 87, 108, 49, 53, 74, 86, 117, 38, 110, 57, 20, 99, 92, 61, 112, 60, 17, 23, 103, 32, 96, 3, 11, 122, 2, 14, 83, 9, 95, 101, 42, 94, 5, 93, 73, 88, 40, 29, 90, 44 } } } } }, 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 { "20", "1 -0.68", "12 0.42", "14 -0.29", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.68", "20 -0.29", "21 0.06", "22 0.66", "3 -0.65", "39 0.15", "4 -0.57", "40 0.4", "44 0.4", "45 0.15", "46 0.15", "51 0.15", "54 0.5", "9 0.28" } }, { 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 { 14, 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 { "9", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "4 18 19 20 21 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }