PC-Compounds ::= { { id { id cid 60187343 }, 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, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 2, 6, 14, 17, 65, 29, 36, 37, 9, 11, 15, 22, 29, 35, 69, 10, 13, 38, 12, 15, 12, 39, 40, 16, 17, 41, 42, 18, 19, 20, 21, 22, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 23, 26, 29, 24, 55, 25, 33, 27, 32, 34, 56, 28, 57, 58, 30, 59, 60, 31, 61, 62, 32, 63, 64, 66, 34, 67, 68, 36, 70, 71, 72, 73, 74, 75, 76 }, order { double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, 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, single } }, stereo { tetrahedral { center 1, above 2, top 14, bottom 6, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 13, 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, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -26278, 10, -4 }, { -27885, 10, -4 }, { -36109, 10, -4 }, { 48926, 10, -4 }, { 65638, 10, -4 }, { -1228, 10, -3 }, { 21421, 10, -4 }, { 47094, 10, -4 }, { -12196, 10, -4 }, { 198, 10, -3 }, { 158, 10, -4 }, { 912, 10, -3 }, { -17104, 10, -4 }, { -21021, 10, -4 }, { 8385, 10, -4 }, { 22408, 10, -4 }, { -32251, 10, -4 }, { -11809, 10, -4 }, { -13573, 10, -4 }, { -3349, 10, -3 }, { 1814, 10, -4 }, { 2806, 10, -3 }, { -8933, 10, -4 }, { -15281, 10, -4 }, { -2671, 10, -3 }, { 6214, 10, -4 }, { -38875, 10, -4 }, { -51372, 10, -4 }, { 42016, 10, -4 }, { -48147, 10, -4 }, { -3734, 10, -3 }, { -26207, 10, -4 }, { -10881, 10, -4 }, { -132, 10, -4 }, { 60682, 10, -4 }, { 69922, 10, -4 }, { 74034, 10, -4 }, { -18487, 10, -4 }, { 5295, 10, -4 }, { -18, 10, -2 }, { -14102, 10, -4 }, { -12449, 10, -4 }, { 27918, 10, -4 }, { -3661, 10, -3 }, { -36672, 10, -4 }, { -9488, 10, -4 }, { -16978, 10, -4 }, { -1918, 10, -4 }, { -9565, 10, -4 }, { -5254, 10, -4 }, { -20364, 10, -4 }, { -30811, 10, -4 }, { -39002, 10, -4 }, { -40399, 10, -4 }, { -12284, 10, -4 }, { 1455, 10, -3 }, { -36653, 10, -4 }, { -41122, 10, -4 }, { -5917, 10, -3 }, { -55361, 10, -4 }, { -57176, 10, -4 }, { -44723, 10, -4 }, { -41833, 10, -4 }, { -33192, 10, -4 }, { -4583, 10, -3 }, { -17388, 10, -4 }, { -15734, 10, -4 }, { 328, 10, -3 }, { 40956, 10, -4 }, { 60374, 10, -4 }, { 64175, 10, -4 }, { 80149, 10, -4 }, { 6982, 10, -3 }, { 70294, 10, -4 }, { 84299, 10, -4 }, { 73808, 10, -4 } }, y { { 37163, 10, -4 }, { 42268, 10, -4 }, { 10011, 10, -4 }, { 12201, 10, -4 }, { -16576, 10, -4 }, { 28566, 10, -4 }, { -4158, 10, -4 }, { -9035, 10, -4 }, { 14028, 10, -4 }, { 9745, 10, -4 }, { 31686, 10, -4 }, { 19973, 10, -4 }, { 1194, 10, -3 }, { 50982, 10, -4 }, { -2134, 10, -4 }, { 18389, 10, -4 }, { 12173, 10, -4 }, { 45512, 10, -4 }, { 61254, 10, -4 }, { 57309, 10, -4 }, { -13622, 10, -4 }, { 6124, 10, -4 }, { -19548, 10, -4 }, { -30661, 10, -4 }, { -3697, 10, -3 }, { -18812, 10, -4 }, { -28402, 10, -4 }, { -36564, 10, -4 }, { 355, 10, -3 }, { -47348, 10, -4 }, { -56818, 10, -4 }, { -49846, 10, -4 }, { -3585, 10, -3 }, { -29927, 10, -4 }, { -13182, 10, -4 }, { -9726, 10, -4 }, { -13696, 10, -4 }, { 8678, 10, -4 }, { 40581, 10, -4 }, { 3266, 10, -3 }, { 2171, 10, -4 }, { 18764, 10, -4 }, { 26376, 10, -4 }, { 4227, 10, -4 }, { 21676, 10, -4 }, { 53821, 10, -4 }, { 38306, 10, -4 }, { 41897, 10, -4 }, { 69282, 10, -4 }, { 57321, 10, -4 }, { 66031, 10, -4 }, { 65781, 10, -4 }, { 501, 10, -2 }, { 61016, 10, -4 }, { -15625, 10, -4 }, { -14303, 10, -4 }, { -21582, 10, -4 }, { -22189, 10, -4 }, { -29905, 10, -4 }, { -41224, 10, -4 }, { -5304, 10, -3 }, { -42611, 10, -4 }, { -64124, 10, -4 }, { -62463, 10, -4 }, { 9939, 10, -4 }, { -55861, 10, -4 }, { -4447, 10, -3 }, { -33953, 10, -4 }, { -15669, 10, -4 }, { -24022, 10, -4 }, { -8435, 10, -4 }, { -12785, 10, -4 }, { 1081, 10, -4 }, { -19211, 10, -4 }, { -16906, 10, -4 }, { -3001, 10, -4 } }, z { { 6275, 10, -4 }, { 20286, 10, -4 }, { -28066, 10, -4 }, { 17867, 10, -4 }, { -1184, 10, -3 }, { 3705, 10, -4 }, { 3117, 10, -4 }, { 8737, 10, -4 }, { 535, 10, -4 }, { 2769, 10, -4 }, { 11117, 10, -4 }, { 8878, 10, -4 }, { -13802, 10, -4 }, { -4163, 10, -4 }, { 107, 10, -4 }, { 12215, 10, -4 }, { -14564, 10, -4 }, { -15111, 10, -4 }, { 4416, 10, -4 }, { -10417, 10, -4 }, { -5622, 10, -4 }, { 9062, 10, -4 }, { 1009, 10, -4 }, { -4538, 10, -4 }, { 2508, 10, -4 }, { -178, 10, -2 }, { 5213, 10, -4 }, { 8634, 10, -4 }, { 12186, 10, -4 }, { 18901, 10, -4 }, { 13709, 10, -4 }, { 6428, 10, -4 }, { -16716, 10, -4 }, { -23345, 10, -4 }, { 11393, 10, -4 }, { -142, 10, -4 }, { -22937, 10, -4 }, { 777, 10, -3 }, { 7464, 10, -4 }, { 21858, 10, -4 }, { -17675, 10, -4 }, { -20958, 10, -4 }, { 17029, 10, -4 }, { -8422, 10, -4 }, { -11703, 10, -4 }, { -21948, 10, -4 }, { -21483, 10, -4 }, { -12317, 10, -4 }, { -1889, 10, -4 }, { 10229, 10, -4 }, { 1159, 10, -3 }, { -1683, 10, -3 }, { -16571, 10, -4 }, { -2752, 10, -4 }, { 10592, 10, -4 }, { -23134, 10, -4 }, { 13517, 10, -4 }, { -3545, 10, -4 }, { 12498, 10, -4 }, { -466, 10, -4 }, { 21382, 10, -4 }, { 28191, 10, -4 }, { 6875, 10, -4 }, { 22137, 10, -4 }, { -28294, 10, -4 }, { 434, 10, -3 }, { -21229, 10, -4 }, { -32838, 10, -4 }, { 4092, 10, -4 }, { 12906, 10, -4 }, { 20617, 10, -4 }, { 2342, 10, -4 }, { -1995, 10, -4 }, { -31604, 10, -4 }, { -2092, 10, -3 }, { -25245, 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 "039662CF00000001" }, { 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 { 1083575, 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 { 55902, 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 { "10010297 198 17328584437323238167", "10074138 170 18122029097266633176", "11331351 85 18056769946916591699", "11756154 5 18337938082431034818", "11991303 11 18192438472341195302", "12422481 6 17845381114178815286", "13690498 29 18342183302160309182", "13757389 114 18264784160069775124", "13785724 45 18195819693466050650", "14150023 79 17690834562710346441", "15324884 4 18053634122722271113", "15775530 1 18128837251754588055", "21133410 230 18198649673197959374", "21716022 299 17753909507979837260", "22440779 20 18190198908805090258", "24180151 248 18197229259637467212", "24771293 8 16760840643312591744", "3380486 145 17841690096609141222", "4058900 60 17905600004294735604", "4144715 1 17756145944881010739", "504843 32 18192426373207410112", "513202 73 18341618139829654122", "563151 40 18055912091565988701", "57816373 69 17979359986152553286", "6679774 75 17542488449991773698", "6695519 79 17404058862201707033", "79837 15 18267857294372764833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72687, 10, -2 }, { 1183, 10, -2 }, { 1022, 10, -2 }, { 208, 10, -2 }, { 2349, 10, -2 }, { 1135, 10, -2 }, { -93, 10, -2 }, { -1792, 10, -2 }, { 147, 10, -2 }, { -1591, 10, -2 }, { 7, 10, -1 }, { 18, 10, -2 }, { -5, 10, -1 }, { 417, 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 { 1526072, 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 { 4133, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 14, 20, 21, 17, 11, 4, 10, 15, 16, 19, 22, 7, 13, 3, 9, 18, 12, 6, 5, 2 } } } } }, 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 { "38", "1 0.37", "10 -0.14", "11 0.41", "12 -0.14", "14 0.19", "15 0.31", "16 -0.15", "17 0.28", "2 -0.5", "22 0.4", "23 -0.15", "24 0.03", "25 -0.17", "26 -0.15", "27 0.14", "29 0.54", "3 -0.68", "31 0.14", "32 -0.29", "33 -0.15", "34 -0.15", "35 0.3", "36 0.28", "37 0.28", "4 -0.57", "43 0.15", "5 -0.56", "55 0.15", "56 0.15", "6 -0.6", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.37", "7 -0.62", "8 -0.73", "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 { 124, 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 { "11", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "4 14 18 19 20 hydrophobe", "5 6 9 10 11 12 rings", "6 21 23 24 26 33 34 rings", "6 25 27 28 30 31 32 rings", "6 7 10 12 15 16 22 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }