PC-Compounds ::= { { id { id cid 9824562 }, 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 }, element { f, f, f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 29, 30, 31, 31, 31 }, aid2 { 26, 26, 26, 14, 20, 13, 38, 15, 11, 11, 30, 15, 17, 37, 22, 27, 30, 46, 14, 15, 16, 32, 33, 34, 35, 36, 18, 21, 19, 39, 22, 26, 24, 25, 23, 40, 23, 41, 28, 42, 29, 43, 28, 29, 44, 45, 31, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 15, below 16, parity clockwise, 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 }, conformers { { x { { 3299, 10, -3 }, { 24926, 10, -4 }, { 46276, 10, -4 }, { -19674, 10, -4 }, { -8246, 10, -4 }, { 11662, 10, -4 }, { 62557, 10, -4 }, { 49123, 10, -4 }, { -66745, 10, -4 }, { 9368, 10, -4 }, { 51309, 10, -4 }, { -50037, 10, -4 }, { -6148, 10, -4 }, { -1902, 10, -3 }, { 5997, 10, -4 }, { -3375, 10, -4 }, { 19905, 10, -4 }, { 21852, 10, -4 }, { 32231, 10, -4 }, { -27147, 10, -4 }, { 28342, 10, -4 }, { 40666, 10, -4 }, { 38722, 10, -4 }, { -38165, 10, -4 }, { -23757, 10, -4 }, { 34047, 10, -4 }, { -42401, 10, -4 }, { -45791, 10, -4 }, { -31384, 10, -4 }, { -61348, 10, -4 }, { -66733, 10, -4 }, { -19287, 10, -4 }, { -27744, 10, -4 }, { -1451, 10, -4 }, { 5391, 10, -4 }, { -11754, 10, -4 }, { 3615, 10, -4 }, { -14944, 10, -4 }, { 15217, 10, -4 }, { 27494, 10, -4 }, { 45224, 10, -4 }, { -41307, 10, -4 }, { -15177, 10, -4 }, { -54206, 10, -4 }, { -28625, 10, -4 }, { -46923, 10, -4 }, { -7568, 10, -3 }, { -59183, 10, -4 }, { -69357, 10, -4 } }, y { { 33615, 10, -4 }, { 23091, 10, -4 }, { 22435, 10, -4 }, { -20098, 10, -4 }, { -50517, 10, -4 }, { -36148, 10, -4 }, { 14013, 10, -4 }, { 25106, 10, -4 }, { 17028, 10, -4 }, { -19447, 10, -4 }, { 15809, 10, -4 }, { 25023, 10, -4 }, { -38315, 10, -4 }, { -30076, 10, -4 }, { -3128, 10, -3 }, { -41861, 10, -4 }, { -10545, 10, -4 }, { 971, 10, -4 }, { 9744, 10, -4 }, { -8972, 10, -4 }, { -13287, 10, -4 }, { 7001, 10, -4 }, { -4515, 10, -4 }, { -9923, 10, -4 }, { 331, 10, -3 }, { 21993, 10, -4 }, { 13691, 10, -4 }, { 1408, 10, -4 }, { 14641, 10, -4 }, { 26012, 10, -4 }, { 40094, 10, -4 }, { -2566, 10, -3 }, { -3666, 10, -3 }, { -33155, 10, -4 }, { -48415, 10, -4 }, { -47451, 10, -4 }, { -16578, 10, -4 }, { -55723, 10, -4 }, { 3023, 10, -4 }, { -2197, 10, -3 }, { -6773, 10, -4 }, { -19334, 10, -4 }, { 4104, 10, -4 }, { -118, 10, -4 }, { 24147, 10, -4 }, { 33591, 10, -4 }, { 40452, 10, -4 }, { 4681, 10, -3 }, { 43373, 10, -4 } }, z { { -4602, 10, -4 }, { -21767, 10, -4 }, { -17694, 10, -4 }, { -10797, 10, -4 }, { 5245, 10, -4 }, { 14249, 10, -4 }, { 5615, 10, -4 }, { 1897, 10, -3 }, { 15047, 10, -4 }, { -1994, 10, -4 }, { 1085, 10, -3 }, { 46, 10, -3 }, { -1867, 10, -4 }, { -647, 10, -4 }, { 4485, 10, -4 }, { -16496, 10, -4 }, { 1184, 10, -4 }, { -6444, 10, -4 }, { -3306, 10, -4 }, { -8006, 10, -4 }, { 11949, 10, -4 }, { 746, 10, -3 }, { 15088, 10, -4 }, { 496, 10, -4 }, { -13684, 10, -4 }, { -11675, 10, -4 }, { -2355, 10, -4 }, { 3321, 10, -4 }, { -10858, 10, -4 }, { 8672, 10, -4 }, { 91, 10, -2 }, { 9414, 10, -4 }, { -1671, 10, -4 }, { -22835, 10, -4 }, { -17202, 10, -4 }, { -20825, 10, -4 }, { -9875, 10, -4 }, { 491, 10, -4 }, { -14812, 10, -4 }, { 18323, 10, -4 }, { 23508, 10, -4 }, { 4908, 10, -4 }, { -20304, 10, -4 }, { 9934, 10, -4 }, { -15351, 10, -4 }, { -4067, 10, -4 }, { 15377, 10, -4 }, { 13282, 10, -4 }, { -998, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0095E93200000001" }, { 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 { 975647, 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 { 60992, 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 { "10483366 6 18051717463981858222", "10673678 19 18271527477814715203", "10937287 8 18412824681617990511", "11720765 8 17487068760689524782", "12107183 9 18262780927235635170", "12788726 201 17976540838285486607", "12925494 130 17686616845535331333", "12978246 48 18261104226998710797", "13398642 44 18261123954337558325", "13583140 156 16444163418309752790", "14251764 75 18271520906224764313", "14363568 33 17977377231679483590", "14790565 3 18410862083653885301", "14849402 71 18191872218983767771", "14950920 106 16878501383426828890", "151778 21 18337110068945434853", "15297060 5 18273214196922918040", "15968369 153 17837490022389436635", "18785283 64 18120096083380516927", "1979834 28 18116160982667203461", "21365058 113 16908920146331814487", "21796203 349 16952784205117876258", "21987483 16 18187371970849446611", "23522609 53 17823139107315737924", "245318 6 18260842496466851029", "3178227 256 18119245065575651722", "3411729 13 18267028259090935417", "394071 54 18122628245927175641", "5047190 36 18186810187830034245", "5895379 119 18119804974955328028", "6371009 1 18264468745812643591", "6700243 42 17189573147885263534", "7064713 232 18336541711259150468", "7970288 3 8070024484746898409", "9849439 229 18412824677375302993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56599, 10, -2 }, { 1436, 10, -2 }, { 605, 10, -2 }, { 158, 10, -2 }, { 1242, 10, -2 }, { 51, 10, -1 }, { -21, 10, -2 }, { -2155, 10, -2 }, { 567, 10, -2 }, { 112, 10, -2 }, { 4, 10, -2 }, { -1, 10, 0 }, { -51, 10, -2 }, { -216, 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 { 1204029, 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 { 3154, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 135, 98, 86, 149, 43, 77, 111, 56, 161, 110, 37, 66, 71, 83, 115, 124, 164, 143, 50, 45, 114, 91, 120, 87, 53, 21, 142, 150, 18, 137, 163, 131, 140, 146, 147, 141, 81, 12, 96, 62, 165, 60, 92, 155, 61, 154, 2, 90, 25, 166, 138, 68, 113, 67, 95, 103, 3, 159, 152, 75, 162, 127, 40, 72, 29, 136, 41, 33, 130, 15, 44, 108, 80, 93, 51, 52, 126, 145, 129, 78, 79, 76, 121, 100, 9, 97, 101, 123, 16, 106, 151, 117, 132, 27, 22, 13, 160, 8, 119, 10, 54, 4, 133, 88, 6, 63, 144, 39, 74, 134, 23, 64, 20, 38, 139, 35, 156, 65, 55, 112, 17, 84, 125, 31, 11, 94, 105, 48, 73, 82, 26, 7, 102, 99, 148, 30, 49, 69, 158, 153, 70, 59, 14, 58, 157, 19, 116, 24, 104, 107, 32, 118, 47, 46, 89, 34, 28, 128, 5, 36, 42, 57, 109, 85 } } } } }, 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 { "40", "1 -0.34", "10 -0.55", "11 0.91", "12 -0.55", "13 0.34", "14 0.28", "15 0.57", "17 0.12", "18 -0.15", "19 -0.14", "2 -0.34", "20 0.08", "21 -0.15", "22 0.13", "23 -0.15", "24 -0.15", "25 -0.15", "26 1.16", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.57", "31 0.06", "37 0.37", "38 0.4", "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 0.37", "5 -0.68", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.57" } }, { 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 { 1, 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 { "12", "1 10 donor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 acceptor", "6 17 18 19 21 22 23 rings", "6 20 24 25 27 28 29 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }