PC-Compounds ::= { { id { id cid 60188480 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 16, 58, 17, 28, 17, 21, 29, 34, 9, 11, 14, 12, 13, 21, 9, 10, 12, 35, 13, 36, 11, 16, 37, 17, 38, 39, 40, 20, 15, 41, 42, 18, 19, 43, 44, 45, 22, 46, 47, 23, 48, 49, 26, 50, 25, 24, 51, 52, 24, 53, 54, 55, 56, 26, 27, 57, 29, 30, 59, 60, 61, 31, 32, 62, 33, 63, 33, 64, 65, 66, 67, 68 }, order { 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, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 17, bottom 10, below 38, parity counterclockwise, type tetrahedral } }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 12905, 10, -4 }, { 25817, 10, -4 }, { 47555, 10, -4 }, { -31429, 10, -4 }, { -47295, 10, -4 }, { 22367, 10, -4 }, { -10796, 10, -4 }, { 10343, 10, -4 }, { 1102, 10, -3 }, { 1852, 10, -3 }, { 29528, 10, -4 }, { -4446, 10, -4 }, { -2347, 10, -4 }, { 31039, 10, -4 }, { 39309, 10, -4 }, { 23861, 10, -4 }, { 35596, 10, -4 }, { 48199, 10, -4 }, { 30196, 10, -4 }, { -6335, 10, -4 }, { -23803, 10, -4 }, { 56176, 10, -4 }, { 38203, 10, -4 }, { 47093, 10, -4 }, { -28287, 10, -4 }, { -19662, 10, -4 }, { -41732, 10, -4 }, { 30263, 10, -4 }, { -50685, 10, -4 }, { -45454, 10, -4 }, { -63363, 10, -4 }, { -58133, 10, -4 }, { -67087, 10, -4 }, { -57135, 10, -4 }, { 14972, 10, -4 }, { 11906, 10, -4 }, { 1216, 10, -3 }, { 37281, 10, -4 }, { -6835, 10, -4 }, { -8649, 10, -4 }, { 37491, 10, -4 }, { 24875, 10, -4 }, { 46229, 10, -4 }, { 3036, 10, -3 }, { 29523, 10, -4 }, { 42025, 10, -4 }, { 55133, 10, -4 }, { 24079, 10, -4 }, { 23145, 10, -4 }, { 117, 10, -4 }, { 63435, 10, -4 }, { 61913, 10, -4 }, { 31352, 10, -4 }, { 44424, 10, -4 }, { 53177, 10, -4 }, { 40814, 10, -4 }, { -22301, 10, -4 }, { 16556, 10, -4 }, { 21905, 10, -4 }, { 38544, 10, -4 }, { 33248, 10, -4 }, { -38599, 10, -4 }, { -70858, 10, -4 }, { -61029, 10, -4 }, { -76955, 10, -4 }, { -66034, 10, -4 }, { -59545, 10, -4 }, { -52752, 10, -4 } }, y { { -48459, 10, -4 }, { -7195, 10, -4 }, { -12114, 10, -4 }, { -2247, 10, -3 }, { 1832, 10, -3 }, { -3054, 10, -4 }, { -13878, 10, -4 }, { -22935, 10, -4 }, { -7656, 10, -4 }, { -25367, 10, -4 }, { -14897, 10, -4 }, { -26375, 10, -4 }, { -3126, 10, -4 }, { 6135, 10, -4 }, { 14692, 10, -4 }, { -39596, 10, -4 }, { -11337, 10, -4 }, { 24486, 10, -4 }, { 22194, 10, -4 }, { 9256, 10, -4 }, { -12906, 10, -4 }, { 33525, 10, -4 }, { 31238, 10, -4 }, { 40898, 10, -4 }, { 1086, 10, -4 }, { 11281, 10, -4 }, { 3599, 10, -4 }, { -3451, 10, -4 }, { 12074, 10, -4 }, { -2657, 10, -4 }, { 14295, 10, -4 }, { -435, 10, -4 }, { 8041, 10, -4 }, { 26786, 10, -4 }, { -2816, 10, -3 }, { -5361, 10, -4 }, { -23508, 10, -4 }, { -18334, 10, -4 }, { -34271, 10, -4 }, { -29163, 10, -4 }, { 825, 10, -4 }, { 12969, 10, -4 }, { 8439, 10, -4 }, { -40685, 10, -4 }, { -42418, 10, -4 }, { 30714, 10, -4 }, { 18946, 10, -4 }, { 15505, 10, -4 }, { 28434, 10, -4 }, { 17872, 10, -4 }, { 27491, 10, -4 }, { 40778, 10, -4 }, { 36901, 10, -4 }, { 25087, 10, -4 }, { 46747, 10, -4 }, { 48014, 10, -4 }, { 21511, 10, -4 }, { -57448, 10, -4 }, { 132, 10, -3 }, { 3674, 10, -4 }, { -12376, 10, -4 }, { -9249, 10, -4 }, { 20731, 10, -4 }, { -5293, 10, -4 }, { 9765, 10, -4 }, { 21159, 10, -4 }, { 35303, 10, -4 }, { 30906, 10, -4 } }, z { { 1162, 10, -4 }, { 18983, 10, -4 }, { 12905, 10, -4 }, { -2839, 10, -4 }, { -13264, 10, -4 }, { -7705, 10, -4 }, { -8817, 10, -4 }, { -13963, 10, -4 }, { -15851, 10, -4 }, { -127, 10, -3 }, { -2752, 10, -4 }, { -12825, 10, -4 }, { -10592, 10, -4 }, { -14995, 10, -4 }, { -5417, 10, -4 }, { -287, 10, -4 }, { 10433, 10, -4 }, { -13199, 10, -4 }, { 4391, 10, -4 }, { -7486, 10, -4 }, { -4106, 10, -4 }, { -3826, 10, -4 }, { 13733, 10, -4 }, { 5963, 10, -4 }, { -576, 10, -4 }, { -2335, 10, -4 }, { 4896, 10, -4 }, { 32061, 10, -4 }, { -1626, 10, -4 }, { 16795, 10, -4 }, { 375, 10, -3 }, { 22172, 10, -4 }, { 15649, 10, -4 }, { -19162, 10, -4 }, { -22434, 10, -4 }, { -26547, 10, -4 }, { 75, 10, -2 }, { -9718, 10, -4 }, { -5656, 10, -4 }, { -22557, 10, -4 }, { -22113, 10, -4 }, { -21002, 10, -4 }, { 257, 10, -4 }, { 8455, 10, -4 }, { -9224, 10, -4 }, { -19799, 10, -4 }, { -1964, 10, -3 }, { 10454, 10, -4 }, { -1266, 10, -4 }, { -8702, 10, -4 }, { 1762, 10, -4 }, { -9706, 10, -4 }, { 20142, 10, -4 }, { 20344, 10, -4 }, { 12953, 10, -4 }, { 462, 10, -4 }, { 197, 10, -4 }, { 1806, 10, -4 }, { 37247, 10, -4 }, { 31499, 10, -4 }, { 37635, 10, -4 }, { 22066, 10, -4 }, { -72, 10, -3 }, { 31444, 10, -4 }, { 19848, 10, -4 }, { -22183, 10, -4 }, { -12708, 10, -4 }, { -28313, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396674000000002" }, { 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 { 1007795, 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 { 56294, 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 { "10674148 151 18264774436902503436", "11135609 201 18127411365603491801", "12422481 6 18040707078351354188", "12788726 201 16746783395924850142", "13140716 1 18410849988719940494", "13726171 33 18056769951232944376", "13878862 14 18264751200063406573", "13955234 65 18338243660864813770", "13965767 371 18188196685266951220", "14251764 75 18270405034697994104", "14347332 77 10737276970542523843", "146900 427 18272101491140037241", "14790565 3 18339924947487850436", "14955137 171 18337104546182267442", "15082195 135 17917699223836588855", "15238133 3 17704352191154259938", "21033648 29 18268713994826350324", "21033650 10 14620249520105051051", "21859007 373 17170103747747173053", "22122407 14 18057621880156750977", "23559900 14 18267867177230098087", "23845131 108 18337677528272190778", "3178227 256 18337961099873125034", "3411729 13 18260835925050921172", "345986 75 13334735696190531645", "376196 1 17987803054621254998", "4058900 60 18341629130212822456", "4112364 45 18412257376430503600", "4340502 62 17604154812900867008", "5104073 3 18336548312639793147", "5252454 2 18201437025294207733", "57527585 21 16978701141404314596", "6697151 62 17829309303823541767", "7808743 9 18129382781541526854", "9896288 288 17902797693512989266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6604, 10, -1 }, { 1466, 10, -2 }, { 467, 10, -2 }, { 205, 10, -2 }, { 174, 10, -1 }, { 155, 10, -2 }, { 115, 10, -2 }, { -1418, 10, -2 }, { 41, 10, -1 }, { -673, 10, -2 }, { -55, 10, -2 }, { 19, 10, -2 }, { -21, 10, -2 }, { 56, 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 { 1428555, 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 { 3626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 15, 20, 31, 32, 6, 9, 33, 10, 11, 3, 25, 19, 21, 27, 12, 16, 23, 24, 22, 29, 8, 26, 14, 30, 4, 17, 13, 28, 1, 18, 5, 7 } } } } }, 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 { "33", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.27", "16 0.28", "17 0.66", "2 -0.43", "20 -0.15", "21 0.62", "25 -0.01", "26 -0.15", "27 0.03", "28 0.28", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.57", "5 -0.36", "50 0.15", "57 0.15", "58 0.4", "6 -0.81", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.47", "9 0.41" } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 8 9 10 11 rings", "5 7 8 9 12 13 rings", "6 15 18 19 22 23 24 rings", "6 27 29 30 31 32 33 rings", "6 7 13 20 21 25 26 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }