PC-Compounds ::= { { id { id cid 69621434 }, 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, 77, 78, 79, 80 }, element { o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 17, 18, 27, 30, 34, 8, 13, 14, 21, 22, 27, 21, 29, 66, 29, 33, 9, 10, 41, 11, 42, 43, 12, 44, 45, 12, 46, 47, 48, 49, 15, 50, 51, 16, 52, 53, 17, 54, 55, 17, 56, 57, 58, 19, 20, 24, 60, 25, 61, 23, 59, 24, 25, 26, 62, 63, 64, 65, 30, 67, 68, 28, 29, 31, 69, 70, 32, 71, 33, 72, 73, 35, 74, 75, 36, 37, 38, 76, 39, 77, 40, 78, 40, 79, 80 }, order { single, single, double, 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, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 21, above 5, top 6, bottom 23, below 59, parity any, 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, 77, 78, 79, 80 }, conformers { { x { { 42529, 10, -4 }, { -2218, 10, -4 }, { -55976, 10, -4 }, { 69773, 10, -4 }, { -5437, 10, -4 }, { -2282, 10, -3 }, { -36143, 10, -4 }, { 80711, 10, -4 }, { 84106, 10, -4 }, { 93931, 10, -4 }, { 98025, 10, -4 }, { 104358, 10, -4 }, { 67329, 10, -4 }, { 5746, 10, -3 }, { 60484, 10, -4 }, { 5027, 10, -3 }, { 47633, 10, -4 }, { 30867, 10, -4 }, { 19293, 10, -4 }, { 30492, 10, -4 }, { -1587, 10, -3 }, { 6969, 10, -4 }, { -26042, 10, -4 }, { 7345, 10, -4 }, { 18543, 10, -4 }, { -36598, 10, -4 }, { -8268, 10, -4 }, { -19635, 10, -4 }, { -2628, 10, -3 }, { -46487, 10, -4 }, { -23391, 10, -4 }, { -33593, 10, -4 }, { -39569, 10, -4 }, { -65633, 10, -4 }, { -75339, 10, -4 }, { -86855, 10, -4 }, { -72843, 10, -4 }, { -95877, 10, -4 }, { -81864, 10, -4 }, { -93381, 10, -4 }, { 78411, 10, -4 }, { 84531, 10, -4 }, { 77077, 10, -4 }, { 94635, 10, -4 }, { 95697, 10, -4 }, { 97315, 10, -4 }, { 103994, 10, -4 }, { 113701, 10, -4 }, { 106698, 10, -4 }, { 76434, 10, -4 }, { 60825, 10, -4 }, { 50635, 10, -4 }, { 59105, 10, -4 }, { 58166, 10, -4 }, { 67267, 10, -4 }, { 561, 10, -2 }, { 40862, 10, -4 }, { 4044, 10, -3 }, { -11056, 10, -4 }, { 19352, 10, -4 }, { 39503, 10, -4 }, { -21074, 10, -4 }, { -31008, 10, -4 }, { -1344, 10, -4 }, { 18771, 10, -4 }, { -27769, 10, -4 }, { -42249, 10, -4 }, { -31859, 10, -4 }, { -41219, 10, -4 }, { -51653, 10, -4 }, { -18445, 10, -4 }, { -36693, 10, -4 }, { -47543, 10, -4 }, { -70947, 10, -4 }, { -60683, 10, -4 }, { -88899, 10, -4 }, { -63896, 10, -4 }, { -104841, 10, -4 }, { -79919, 10, -4 }, { -100403, 10, -4 } }, y { { 4502, 10, -4 }, { -40226, 10, -4 }, { 15821, 10, -4 }, { 24428, 10, -4 }, { -20046, 10, -4 }, { -19783, 10, -4 }, { -38764, 10, -4 }, { 14742, 10, -4 }, { 9778, 10, -4 }, { 20749, 10, -4 }, { 3721, 10, -4 }, { 1079, 10, -3 }, { 29959, 10, -4 }, { 18942, 10, -4 }, { 20227, 10, -4 }, { 8834, 10, -4 }, { 14622, 10, -4 }, { -1459, 10, -4 }, { 6179, 10, -4 }, { -15216, 10, -4 }, { -11966, 10, -4 }, { -13696, 10, -4 }, { -6387, 10, -4 }, { 61, 10, -4 }, { -21335, 10, -4 }, { 2055, 10, -4 }, { -33427, 10, -4 }, { -3976, 10, -3 }, { -32896, 10, -4 }, { 7951, 10, -4 }, { -52898, 10, -4 }, { -58892, 10, -4 }, { -5148, 10, -3 }, { 21472, 10, -4 }, { 29639, 10, -4 }, { 23701, 10, -4 }, { 4317, 10, -3 }, { 31296, 10, -4 }, { 50764, 10, -4 }, { 44827, 10, -4 }, { 6055, 10, -4 }, { 18071, 10, -4 }, { 2308, 10, -4 }, { 21937, 10, -4 }, { 30539, 10, -4 }, { -7036, 10, -4 }, { 4999, 10, -4 }, { 15818, 10, -4 }, { 3451, 10, -4 }, { 33971, 10, -4 }, { 38735, 10, -4 }, { 27364, 10, -4 }, { 14676, 10, -4 }, { 25326, 10, -4 }, { 1204, 10, -3 }, { -429, 10, -4 }, { 6001, 10, -4 }, { 22882, 10, -4 }, { -3736, 10, -4 }, { 16875, 10, -4 }, { -21195, 10, -4 }, { -401, 10, -4 }, { -14568, 10, -4 }, { 6461, 10, -4 }, { -31985, 10, -4 }, { -15084, 10, -4 }, { -3818, 10, -4 }, { 10189, 10, -4 }, { 14244, 10, -4 }, { -92, 10, -4 }, { -58612, 10, -4 }, { -6907, 10, -3 }, { -55687, 10, -4 }, { 13519, 10, -4 }, { 27782, 10, -4 }, { 13163, 10, -4 }, { 47905, 10, -4 }, { 26672, 10, -4 }, { 613, 10, -2 }, { 50741, 10, -4 } }, z { { -18433, 10, -4 }, { -14951, 10, -4 }, { -2503, 10, -4 }, { 7138, 10, -4 }, { -3231, 10, -4 }, { 13458, 10, -4 }, { 1787, 10, -3 }, { 7202, 10, -4 }, { 21205, 10, -4 }, { 258, 10, -3 }, { 19605, 10, -4 }, { 7588, 10, -4 }, { -6252, 10, -4 }, { 12985, 10, -4 }, { -15865, 10, -4 }, { 4035, 10, -4 }, { -9846, 10, -4 }, { -14729, 10, -4 }, { -13219, 10, -4 }, { -12452, 10, -4 }, { 3384, 10, -4 }, { -7156, 10, -4 }, { -6626, 10, -4 }, { -9433, 10, -4 }, { -8667, 10, -4 }, { 385, 10, -4 }, { -67, 10, -2 }, { 474, 10, -4 }, { 10626, 10, -4 }, { -957, 10, -3 }, { -2455, 10, -4 }, { 4798, 10, -4 }, { 14804, 10, -4 }, { -11266, 10, -4 }, { -3248, 10, -4 }, { 1917, 10, -4 }, { -963, 10, -4 }, { 9369, 10, -4 }, { 6488, 10, -4 }, { 11654, 10, -4 }, { 887, 10, -4 }, { 28383, 10, -4 }, { 25022, 10, -4 }, { -8276, 10, -4 }, { 7217, 10, -4 }, { 1762, 10, -3 }, { 28691, 10, -4 }, { 1028, 10, -3 }, { -211, 10, -4 }, { -10815, 10, -4 }, { -5064, 10, -4 }, { 14785, 10, -4 }, { 22931, 10, -4 }, { -25298, 10, -4 }, { -18577, 10, -4 }, { 3244, 10, -4 }, { 8903, 10, -4 }, { -9101, 10, -4 }, { 8792, 10, -4 }, { -15117, 10, -4 }, { -13519, 10, -4 }, { -14331, 10, -4 }, { -12009, 10, -4 }, { -8456, 10, -4 }, { -6581, 10, -4 }, { 20942, 10, -4 }, { 7716, 10, -4 }, { 6021, 10, -4 }, { -16839, 10, -4 }, { -14939, 10, -4 }, { -10258, 10, -4 }, { 2737, 10, -4 }, { 20839, 10, -4 }, { -16642, 10, -4 }, { -18754, 10, -4 }, { 222, 10, -4 }, { -4918, 10, -4 }, { 13396, 10, -4 }, { 8273, 10, -4 }, { 17457, 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 "042656BA00000001" }, { 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 { 1238437, 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 { 66006, 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 { "10675989 125 18050855421052990711", "10838868 160 18340765945535948069", "11411753 3 18199487587411215214", "11443803 9 18186235139791619739", "11693224 71 18342453708331084077", "12522641 68 18131631184369001983", "13008946 119 18341334418869053155", "13008946 335 18334016051804524899", "13540713 4 18269292260390771126", "13947947 74 18059860532769873657", "15439362 3 18339361851389840951", "16664035 1 17905048045311162198", "19302320 297 18187088364614980340", "19304671 126 17916596310937924109", "21033648 29 18334021566784898813", "21585481 151 11241975858929599933", "21867126 195 8286190644010861057", "23522609 53 17460049576849870884", "23576562 1 11023836097921785290", "24771293 8 18411132520522863677", "4756326 101 17274526699320605216", "6201320 215 18337388361768857627", "6691757 9 18114448029307562823", "6698420 124 18338241462236749047", "9896288 288 18189616218634298482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78565, 10, -2 }, { 3382, 10, -2 }, { 834, 10, -2 }, { 167, 10, -2 }, { 2118, 10, -2 }, { 919, 10, -2 }, { -22, 10, -2 }, { -6118, 10, -2 }, { -1554, 10, -2 }, { -2392, 10, -2 }, { -241, 10, -2 }, { 213, 10, -2 }, { 18, 10, -2 }, { 76, 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 { 168958, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4308, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 105, 121, 73, 23, 16, 79, 66, 46, 122, 42, 65, 124, 119, 125, 41, 113, 36, 78, 135, 85, 134, 126, 69, 40, 111, 28, 6, 27, 120, 87, 56, 91, 103, 99, 107, 63, 38, 67, 88, 47, 127, 53, 90, 108, 84, 129, 82, 37, 7, 93, 96, 32, 100, 22, 39, 3, 54, 104, 15, 81, 48, 132, 59, 29, 75, 55, 43, 30, 115, 128, 58, 60, 61, 133, 83, 11, 131, 9, 102, 45, 12, 106, 80, 70, 51, 31, 123, 71, 94, 68, 114, 97, 24, 26, 50, 20, 95, 52, 57, 10, 72, 118, 62, 4, 14, 116, 21, 92, 110, 2, 74, 34, 101, 117, 25, 109, 5, 64, 130, 33, 98, 17, 19, 13, 112, 76, 35, 49, 8, 89, 77, 44, 18, 86 } } } } }, 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 -0.36", "13 0.27", "14 0.27", "17 0.28", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.67", "22 0.12", "24 -0.15", "25 -0.15", "27 0.54", "28 0.09", "29 0.41", "3 -0.56", "30 0.28", "31 -0.15", "32 -0.15", "33 0.16", "34 0.42", "35 -0.14", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.81", "40 -0.15", "5 -0.48", "6 -0.87", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.4", "7 -0.62", "71 0.15", "72 0.15", "73 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 0.27", "80 0.15" } }, { 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 { 128, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 acceptor", "5 8 9 10 11 12 rings", "6 18 19 20 22 24 25 rings", "6 35 36 37 38 39 40 rings", "6 4 13 14 15 16 17 rings", "6 5 6 21 27 28 29 rings", "6 7 28 29 31 32 33 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }