PC-Compounds ::= { { id { id cid 68955340 }, 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 }, element { o, o, n, n, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 16, 32, 33, 9, 15, 44, 10, 16, 45, 16, 20, 46, 15, 17, 15, 18, 17, 27, 28, 11, 12, 34, 13, 14, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 19, 19, 21, 22, 23, 24, 25, 47, 26, 48, 29, 30, 31, 49, 26, 50, 51, 52, 53, 54, 55, 56, 57, 32, 58, 59, 60, 61, 32, 62, 63, 64, 65 }, order { double, single, single, single, single, single, single, single, single, 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, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, 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, 64, 65 }, conformers { { x { { 37655, 10, -4 }, { 98354, 10, -4 }, { -24695, 10, -4 }, { 21017, 10, -4 }, { 42836, 10, -4 }, { -39945, 10, -4 }, { -4683, 10, -3 }, { -55603, 10, -4 }, { -13699, 10, -4 }, { 9904, 10, -4 }, { -2284, 10, -4 }, { -9162, 10, -4 }, { 5135, 10, -4 }, { -1504, 10, -4 }, { -37728, 10, -4 }, { 34322, 10, -4 }, { -52761, 10, -4 }, { -59532, 10, -4 }, { -63099, 10, -4 }, { 56946, 10, -4 }, { -69609, 10, -4 }, { -76412, 10, -4 }, { 64037, 10, -4 }, { 6377, 10, -3 }, { -82872, 10, -4 }, { -86281, 10, -4 }, { -54932, 10, -4 }, { -59116, 10, -4 }, { 77952, 10, -4 }, { 56988, 10, -4 }, { 77686, 10, -4 }, { 84776, 10, -4 }, { 104687, 10, -4 }, { -17043, 10, -4 }, { 13571, 10, -4 }, { -6088, 10, -4 }, { 4864, 10, -4 }, { -2644, 10, -4 }, { -1763, 10, -3 }, { -1489, 10, -4 }, { 1362, 10, -3 }, { 2355, 10, -4 }, { -8535, 10, -4 }, { -22906, 10, -4 }, { 19059, 10, -4 }, { 38311, 10, -4 }, { -67205, 10, -4 }, { -79387, 10, -4 }, { 59052, 10, -4 }, { -90515, 10, -4 }, { -96576, 10, -4 }, { -55851, 10, -4 }, { -45338, 10, -4 }, { -62953, 10, -4 }, { -63802, 10, -4 }, { -66195, 10, -4 }, { -50158, 10, -4 }, { 83584, 10, -4 }, { 50154, 10, -4 }, { 51388, 10, -4 }, { 64016, 10, -4 }, { 82364, 10, -4 }, { 115468, 10, -4 }, { 10175, 10, -3 }, { 102999, 10, -4 } }, y { { -19307, 10, -4 }, { 2688, 10, -4 }, { -9793, 10, -4 }, { -3264, 10, -4 }, { 345, 10, -3 }, { 7326, 10, -4 }, { -15766, 10, -4 }, { 24549, 10, -4 }, { -462, 10, -4 }, { -12357, 10, -4 }, { -7071, 10, -4 }, { 4635, 10, -4 }, { -1766, 10, -3 }, { -5842, 10, -4 }, { -5883, 10, -4 }, { -7513, 10, -4 }, { 10708, 10, -4 }, { -1204, 10, -3 }, { 149, 10, -3 }, { 3414, 10, -4 }, { -21561, 10, -4 }, { 527, 10, -3 }, { 15318, 10, -4 }, { -8733, 10, -4 }, { -17882, 10, -4 }, { -4453, 10, -4 }, { 31118, 10, -4 }, { 322, 10, -2 }, { 15074, 10, -4 }, { 28473, 10, -4 }, { -8977, 10, -4 }, { 2927, 10, -4 }, { -10077, 10, -4 }, { 8083, 10, -4 }, { -20882, 10, -4 }, { -11656, 10, -4 }, { 666, 10, -4 }, { 13333, 10, -4 }, { 8234, 10, -4 }, { -26242, 10, -4 }, { -21411, 10, -4 }, { -12, 10, -2 }, { -13653, 10, -4 }, { -19759, 10, -4 }, { 6573, 10, -4 }, { 12526, 10, -4 }, { -3214, 10, -3 }, { 15677, 10, -4 }, { -18371, 10, -4 }, { -25536, 10, -4 }, { -1576, 10, -4 }, { 41993, 10, -4 }, { 29066, 10, -4 }, { 2763, 10, -3 }, { 41747, 10, -4 }, { 26738, 10, -4 }, { 34333, 10, -4 }, { 24289, 10, -4 }, { 28697, 10, -4 }, { 30371, 10, -4 }, { 36782, 10, -4 }, { -18747, 10, -4 }, { -8393, 10, -4 }, { -1653, 10, -3 }, { -14833, 10, -4 } }, z { { 462, 10, -3 }, { -1669, 10, -4 }, { -6602, 10, -4 }, { 4244, 10, -4 }, { 2096, 10, -4 }, { -3254, 10, -4 }, { -3059, 10, -4 }, { 199, 10, -4 }, { -8097, 10, -4 }, { 5877, 10, -4 }, { -15854, 10, -4 }, { 5604, 10, -4 }, { -7662, 10, -4 }, { 13736, 10, -4 }, { -4207, 10, -4 }, { 3728, 10, -4 }, { -892, 10, -4 }, { -703, 10, -4 }, { 498, 10, -4 }, { 1125, 10, -4 }, { 629, 10, -4 }, { 2962, 10, -4 }, { -485, 10, -4 }, { 1797, 10, -4 }, { 3081, 10, -4 }, { 4249, 10, -4 }, { 13062, 10, -4 }, { -11558, 10, -4 }, { -1423, 10, -4 }, { -1234, 10, -4 }, { 856, 10, -4 }, { -753, 10, -4 }, { -907, 10, -4 }, { -14126, 10, -4 }, { 11732, 10, -4 }, { -25065, 10, -4 }, { -18938, 10, -4 }, { 408, 10, -3 }, { 11558, 10, -4 }, { -5993, 10, -4 }, { -13514, 10, -4 }, { 22894, 10, -4 }, { 16899, 10, -4 }, { -6934, 10, -4 }, { 2673, 10, -4 }, { 1562, 10, -4 }, { -244, 10, -4 }, { 3898, 10, -4 }, { 3027, 10, -4 }, { 407, 10, -3 }, { 6146, 10, -4 }, { 12144, 10, -4 }, { 17939, 10, -4 }, { 19646, 10, -4 }, { -8946, 10, -4 }, { -17889, 10, -4 }, { -17482, 10, -4 }, { -2678, 10, -4 }, { -9788, 10, -4 }, { 7983, 10, -4 }, { -2506, 10, -4 }, { 145, 10, -3 }, { -1811, 10, -4 }, { -9256, 10, -4 }, { 8814, 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 "041C2CCC00000001" }, { 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 { 1241549, 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 { 50831, 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 { "10 15 18343302574521183143", "10076449 9 17275105037629541227", "100830 39 18411981330572256681", "10299344 5 18411135852921170746", "10369192 42 18273211997925990935", "10580692 12 18411700980444194558", "10674148 151 12679464183744054247", "11135926 11 15051734183612404205", "11315181 36 18261109665566426417", "12082328 90 18342174445119794215", "12104220 1 17313106350462145281", "12643181 29 14261345877925086612", "12664476 115 17917990577591702657", "12728208 25 12613023986064827156", "14251764 46 17385723607901829187", "14849402 71 18261677089842809093", "14856354 85 18272365434530043447", "14933364 13 18411417315044303190", "15347591 1 18191864527345771283", "15399244 5 18130776833199626145", "15840311 113 18114184177415539628", "16989713 51 17202189906612364623", "17686467 74 18260829345804212153", "18335252 98 18342461443235063030", "18603816 31 12396585182951843201", "19611394 137 18190187961091714803", "21315763 28 18410011043993809688", "21585482 111 18189612752737992116", "21792961 116 17775567511534509083", "22224240 67 17313100864829280387", "232437 2 18409730681282234186", "24771293 8 17676491614024775214", "3092352 35 18342737433559863198", "335507 130 18343582962259264558", "3418910 222 18338809978558359573", "3663271 9 18260263019294573827", "395649 100 17968098676718165779", "4073 2 18186805806794398706", "4098825 35 18409445861005476280", "4325135 7 18334575758973117967", "5283156 175 17489872635968526702", "5758199 1 17821446854701684898", "59682541 35 17240484731800635139", "6126387 218 9943809984546566574", "6691757 9 15864079766892894049", "67123 10 18408323298298973402", "9831232 110 18196372512077430750", "99344 41 18413389822268457558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6375, 10, -1 }, { 3451, 10, -2 }, { 265, 10, -2 }, { 95, 10, -2 }, { 4053, 10, -2 }, { 221, 10, -2 }, { -5, 10, -2 }, { 174, 10, -2 }, { 123, 10, -2 }, { -358, 10, -2 }, { -4, 10, -2 }, { -69, 10, -2 }, { 14, 10, -2 }, { -21, 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 { 1363515, 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 { 3517, 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, 69, 155, 53, 94, 114, 93, 183, 187, 175, 166, 113, 102, 26, 176, 146, 150, 189, 89, 81, 153, 163, 197, 138, 167, 172, 83, 71, 152, 190, 136, 44, 87, 115, 111, 36, 117, 41, 74, 129, 70, 78, 120, 193, 108, 31, 58, 170, 73, 122, 180, 64, 103, 30, 185, 42, 90, 179, 67, 161, 139, 169, 75, 110, 45, 159, 85, 145, 125, 157, 62, 127, 160, 77, 25, 96, 181, 65, 178, 101, 195, 140, 23, 35, 84, 19, 168, 27, 104, 188, 118, 196, 16, 105, 14, 149, 32, 130, 184, 123, 192, 144, 112, 156, 21, 51, 142, 148, 52, 107, 158, 63, 55, 60, 79, 24, 137, 164, 38, 7, 82, 128, 66, 99, 131, 121, 47, 133, 72, 22, 141, 98, 91, 76, 132, 134, 29, 46, 147, 5, 174, 59, 28, 61, 88, 165, 109, 11, 124, 154, 56, 86, 13, 151, 162, 68, 116, 12, 182, 135, 37, 119, 80, 126, 18, 54, 95, 43, 173, 15, 49, 20, 106, 92, 10, 186, 17, 57, 50, 191, 48, 100, 8, 177, 97, 194, 2, 4, 34, 9, 40, 171, 39, 33, 3, 6, 143 } } } } }, 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 -0.57", "10 0.3", "15 0.72", "16 0.69", "17 0.41", "18 0.31", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.37", "28 0.37", "29 -0.15", "3 -0.87", "30 0.14", "31 -0.15", "32 0.08", "33 0.28", "4 -0.73", "44 0.4", "45 0.37", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "58 0.15", "6 -0.62", "62 0.15", "7 -0.62", "8 -0.84", "9 0.37" } }, { 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 { 92, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "4 3 6 7 15 cation", "6 18 19 21 22 25 26 rings", "6 20 23 24 29 31 32 rings", "6 6 7 15 17 18 19 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 12 } } }