PC-Compounds ::= { { id { id cid 46367591 }, 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 }, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 15, 15, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 11, 16, 21, 8, 10, 11, 9, 12, 14, 21, 42, 16, 20, 43, 12, 15, 11, 13, 16, 36, 37, 18, 14, 19, 22, 23, 38, 21, 29, 30, 39, 24, 40, 26, 41, 25, 28, 27, 44, 24, 45, 46, 32, 34, 27, 47, 48, 31, 49, 50, 51, 52, 53, 54, 55, 33, 35, 33, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 6749, 10, -4 }, { -26372, 10, -4 }, { 68806, 10, -4 }, { -375, 10, -3 }, { 19047, 10, -4 }, { 45644, 10, -4 }, { -39244, 10, -4 }, { -2573, 10, -4 }, { 18041, 10, -4 }, { -15514, 10, -4 }, { 6385, 10, -4 }, { 894, 10, -3 }, { 28743, 10, -4 }, { 41999, 10, -4 }, { -12416, 10, -4 }, { -27499, 10, -4 }, { 5816, 10, -3 }, { 10479, 10, -4 }, { 25333, 10, -4 }, { -52465, 10, -4 }, { 58389, 10, -4 }, { 51847, 10, -4 }, { -10782, 10, -4 }, { 675, 10, -4 }, { -63284, 10, -4 }, { 3518, 10, -3 }, { 48437, 10, -4 }, { -54602, 10, -4 }, { 60143, 10, -4 }, { 68835, 10, -4 }, { -67561, 10, -4 }, { -76244, 10, -4 }, { -78382, 10, -4 }, { -61291, 10, -4 }, { -69855, 10, -4 }, { -17223, 10, -4 }, { -13847, 10, -4 }, { -21512, 10, -4 }, { 4839, 10, -3 }, { 19391, 10, -4 }, { 15059, 10, -4 }, { 38069, 10, -4 }, { -38317, 10, -4 }, { 62321, 10, -4 }, { -18461, 10, -4 }, { 1976, 10, -4 }, { 32528, 10, -4 }, { 56095, 10, -4 }, { -46722, 10, -4 }, { 69777, 10, -4 }, { 52313, 10, -4 }, { 59792, 10, -4 }, { 67601, 10, -4 }, { 68162, 10, -4 }, { 78926, 10, -4 }, { -84788, 10, -4 }, { -88533, 10, -4 }, { -55032, 10, -4 }, { -56645, 10, -4 }, { -70793, 10, -4 }, { -68442, 10, -4 }, { -62897, 10, -4 }, { -7999, 10, -3 } }, y { { 16972, 10, -4 }, { 11263, 10, -4 }, { 15, 10, -2 }, { -1804, 10, -4 }, { -4097, 10, -4 }, { -63, 10, -4 }, { -1251, 10, -4 }, { -12816, 10, -4 }, { 6068, 10, -4 }, { -654, 10, -4 }, { 7692, 10, -4 }, { -1375, 10, -3 }, { 16303, 10, -4 }, { 13032, 10, -4 }, { -22777, 10, -4 }, { 3957, 10, -4 }, { -20009, 10, -4 }, { -24583, 10, -4 }, { 29447, 10, -4 }, { 708, 10, -4 }, { -4982, 10, -4 }, { 22905, 10, -4 }, { -33515, 10, -4 }, { -34431, 10, -4 }, { -5234, 10, -4 }, { 3932, 10, -3 }, { 3605, 10, -3 }, { 8693, 10, -4 }, { -27933, 10, -4 }, { -2378, 10, -3 }, { 10737, 10, -4 }, { -3191, 10, -4 }, { 4794, 10, -4 }, { -13848, 10, -4 }, { 19279, 10, -4 }, { -10147, 10, -4 }, { 6899, 10, -4 }, { -22603, 10, -4 }, { -2261, 10, -3 }, { -25369, 10, -4 }, { 32145, 10, -4 }, { -6847, 10, -4 }, { -7114, 10, -4 }, { 21256, 10, -4 }, { -41165, 10, -4 }, { -42772, 10, -4 }, { 49552, 10, -4 }, { 43749, 10, -4 }, { 13613, 10, -4 }, { -25579, 10, -4 }, { -25534, 10, -4 }, { -38706, 10, -4 }, { -17949, 10, -4 }, { -34396, 10, -4 }, { -21854, 10, -4 }, { -7743, 10, -4 }, { 631, 10, -3 }, { -22496, 10, -4 }, { -8127, 10, -4 }, { -17728, 10, -4 }, { 29828, 10, -4 }, { 16596, 10, -4 }, { 18057, 10, -4 } }, z { { 1452, 10, -3 }, { -382, 10, -3 }, { 6443, 10, -4 }, { 5518, 10, -4 }, { -10961, 10, -4 }, { 281, 10, -3 }, { 11333, 10, -4 }, { -3397, 10, -4 }, { -3008, 10, -4 }, { 14062, 10, -4 }, { 6526, 10, -4 }, { -11296, 10, -4 }, { -3287, 10, -4 }, { -441, 10, -4 }, { -4436, 10, -4 }, { 5969, 10, -4 }, { 8966, 10, -4 }, { -20065, 10, -4 }, { -6477, 10, -4 }, { 6681, 10, -4 }, { 6, 10, -1 }, { -784, 10, -4 }, { -13205, 10, -4 }, { -21018, 10, -4 }, { 13175, 10, -4 }, { -6819, 10, -4 }, { -3973, 10, -4 }, { -4554, 10, -4 }, { -3943, 10, -4 }, { 19217, 10, -4 }, { -9294, 10, -4 }, { 8436, 10, -4 }, { -2799, 10, -4 }, { 25222, 10, -4 }, { -21302, 10, -4 }, { 19249, 10, -4 }, { 21828, 10, -4 }, { 1477, 10, -4 }, { 13231, 10, -4 }, { -26252, 10, -4 }, { -8787, 10, -4 }, { 2838, 10, -4 }, { 19581, 10, -4 }, { 1268, 10, -4 }, { -13902, 10, -4 }, { -27845, 10, -4 }, { -9318, 10, -4 }, { -425, 10, -3 }, { -10069, 10, -4 }, { -8599, 10, -4 }, { -1122, 10, -3 }, { -2024, 10, -4 }, { 28408, 10, -4 }, { 21816, 10, -4 }, { 15409, 10, -4 }, { 13374, 10, -4 }, { -6372, 10, -4 }, { 2278, 10, -3 }, { 33322, 10, -4 }, { 29055, 10, -4 }, { -18742, 10, -4 }, { -29325, 10, -4 }, { -25269, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3836700000001" }, { 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 { 1166913, 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 { 55851, 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 { "11135926 11 17988926652916516303", "11719270 70 18202847634414949839", "11991303 11 18269273624690865911", "12107183 9 18411978062196784706", "12128747 34 17313660443269829784", "12422481 6 18261672666268256013", "13540713 5 18126555950422196982", "13782708 43 18040726891388717131", "13911987 19 18129958895934279089", "14117953 113 18272091574635265542", "15131766 46 17681281280514340556", "15183329 4 18060146465642607561", "15475509 8 14418139461371515882", "15849732 13 18411133615512202370", "16728300 4 18044642110793642506", "19301679 30 18046054962272454634", "19319366 153 17917994962616266111", "20511986 3 18199742725801063752", "21781055 127 17131014013440612642", "21814621 53 17749393689022874985", "21859007 373 17895468142479294589", "22149856 69 17130453275454007947", "22223350 30 17916011554749679954", "23569917 315 17988933261911934183", "249057 3 18341897424557049252", "2838139 119 18334569166546511189", "3178227 256 18411704266109818555", "4144715 1 17677342726541221193", "6058803 2 17909536596052888910", "6086070 43 17274259590180805146", "6371009 1 18130788940744081577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68275, 10, -2 }, { 2119, 10, -2 }, { 406, 10, -2 }, { 18, 10, -1 }, { 2008, 10, -2 }, { 54, 10, -2 }, { -4, 10, -2 }, { 227, 10, -2 }, { -57, 10, -1 }, { -704, 10, -2 }, { 199, 10, -2 }, { 172, 10, -2 }, { -116, 10, -2 }, { 36, 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 { 1480045, 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 { 3715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 126, 135, 172, 138, 124, 94, 140, 157, 71, 28, 134, 152, 137, 22, 42, 70, 78, 117, 105, 194, 192, 113, 120, 27, 112, 162, 156, 186, 180, 4, 131, 84, 55, 190, 40, 142, 168, 17, 76, 169, 110, 109, 100, 145, 115, 7, 51, 50, 161, 122, 74, 65, 178, 66, 83, 45, 132, 127, 86, 175, 12, 62, 92, 77, 108, 96, 119, 147, 32, 93, 44, 49, 177, 167, 63, 128, 89, 26, 20, 179, 54, 174, 106, 149, 171, 5, 16, 144, 166, 82, 118, 170, 68, 148, 111, 88, 72, 23, 53, 59, 13, 39, 33, 184, 15, 187, 185, 125, 64, 188, 150, 189, 143, 114, 14, 21, 38, 153, 52, 60, 98, 81, 116, 25, 133, 182, 195, 129, 19, 173, 107, 176, 130, 41, 11, 34, 24, 165, 85, 31, 154, 67, 164, 58, 29, 97, 2, 95, 163, 102, 121, 30, 91, 191, 123, 3, 6, 10, 136, 36, 47, 104, 73, 80, 151, 146, 103, 139, 43, 57, 87, 75, 160, 18, 48, 101, 90, 56, 69, 46, 37, 99, 183, 181, 8, 193, 141, 79, 9, 159, 155, 35, 61, 158 } } } } }, 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 { "46", "1 -0.57", "10 0.36", "11 0.63", "12 0.18", "13 0.09", "14 0.12", "15 -0.15", "16 0.57", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.14", "35 0.14", "38 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "56 0.15", "57 0.15", "6 -0.55", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 17 29 30 hydrophobe", "6 13 14 19 22 26 27 rings", "6 20 25 28 31 32 33 rings", "6 4 5 8 9 11 12 rings", "6 8 12 15 18 23 24 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }