PC-Compounds ::= { { id { id cid 74483 }, 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 }, element { s, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, o, o, o, c, c, c, c, c, c, c, c, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 22, 22, 23, 24, 25, 26, 28 }, aid2 { 19, 20, 21, 27, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 23, 24, 25, 26, 27, 28, 29 }, order { 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, 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 }, conformers { { x { { 40648, 10, -4 }, { -7643, 10, -4 }, { 7968, 10, -4 }, { 706, 10, -4 }, { 15933, 10, -4 }, { -93, 10, -3 }, { -15262, 10, -4 }, { 24932, 10, -4 }, { 11532, 10, -4 }, { -25577, 10, -4 }, { -13218, 10, -4 }, { 23124, 10, -4 }, { 36393, 10, -4 }, { -24929, 10, -4 }, { -38366, 10, -4 }, { -4593, 10, -3 }, { -31914, 10, -4 }, { -48397, 10, -4 }, { 51118, 10, -4 }, { 47402, 10, -4 }, { 33965, 10, -4 }, { -79, 10, -4 }, { 8628, 10, -4 }, { -9004, 10, -4 }, { 18654, 10, -4 }, { -19509, 10, -4 }, { 29441, 10, -4 }, { -30396, 10, -4 }, { -39291, 10, -4 }, { 47723, 10, -4 } }, y { { -7532, 10, -4 }, { -16952, 10, -4 }, { -15705, 10, -4 }, { 6514, 10, -4 }, { -8909, 10, -4 }, { 7402, 10, -4 }, { -8886, 10, -4 }, { 16088, 10, -4 }, { 18949, 10, -4 }, { 15579, 10, -4 }, { 1912, 10, -3 }, { -1781, 10, -4 }, { 14559, 10, -4 }, { -1642, 10, -4 }, { 13767, 10, -4 }, { -2286, 10, -4 }, { -17562, 10, -4 }, { -11642, 10, -4 }, { -8385, 10, -4 }, { -126, 10, -3 }, { -20318, 10, -4 }, { -8157, 10, -4 }, { -192, 10, -4 }, { -84, 10, -4 }, { 9436, 10, -4 }, { 9259, 10, -4 }, { 4199, 10, -4 }, { 3439, 10, -4 }, { -702, 10, -3 }, { -1289, 10, -3 } }, z { { -1711, 10, -4 }, { -7284, 10, -4 }, { 7752, 10, -4 }, { -18617, 10, -4 }, { -17402, 10, -4 }, { 17189, 10, -4 }, { 17439, 10, -4 }, { -13767, 10, -4 }, { 3098, 10, -4 }, { 13769, 10, -4 }, { -3685, 10, -4 }, { 16239, 10, -4 }, { 11071, 10, -4 }, { -16914, 10, -4 }, { -9589, 10, -4 }, { 11402, 10, -4 }, { 4834, 10, -4 }, { -8158, 10, -4 }, { 10758, 10, -4 }, { -12879, 10, -4 }, { -2984, 10, -4 }, { -245, 10, -4 }, { -988, 10, -3 }, { 9109, 10, -4 }, { -3627, 10, -4 }, { 3289, 10, -4 }, { 5714, 10, -4 }, { -5589, 10, -4 }, { 669, 10, -4 }, { 18846, 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 "000122F300000001" }, { 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 { 211615, 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 { 20353, 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 { "10062212 137 17703506597460298987", "10646746 165 17988647346059506904", "10863032 1 18200311017933905464", "12011746 2 16081082662815621762", "12236239 1 17095525093415161999", "12403259 226 18201716228418108104", "12403259 415 18411980264824144912", "12403814 3 17561078112220163885", "12788726 201 11098117960336497622", "13224815 77 17561084717441807397", "13581323 91 18273496771284603310", "13583140 156 18201424840582693900", "15375358 24 8646769988796473784", "15788980 27 16773799186123090405", "16752209 62 15647320910457808156", "16945 1 17774726471191541573", "17349148 13 18410014342338697998", "18186145 218 18131634482323115893", "200 152 18335420179681973231", "23402539 116 18273207595515992045", "23557571 272 18341332215144979089", "23559900 14 18408321060641864290", "296302 2 12967126129336779702", "3286 77 18343299292475143833", "5104073 3 18202566202408758523", "74978 22 15647348488284546875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45939, 10, -2 }, { 859, 10, -2 }, { 169, 10, -2 }, { 154, 10, -2 }, { 6, 10, -1 }, { 7, 10, -2 }, { -4, 10, -2 }, { -178, 10, -2 }, { 8, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 13, 10, -2 }, { 11, 10, -2 }, { 4, 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 { 987849, 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 { 2526, 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, 184, 123, 111, 59, 210, 126, 71, 208, 42, 228, 47, 90, 214, 103, 96, 216, 182, 124, 130, 129, 187, 176, 73, 83, 199, 95, 104, 108, 186, 49, 109, 233, 12, 221, 125, 217, 238, 191, 94, 29, 145, 139, 44, 212, 78, 40, 119, 25, 231, 107, 86, 194, 46, 79, 237, 98, 128, 189, 202, 162, 15, 143, 157, 220, 97, 8, 164, 72, 51, 140, 35, 138, 84, 197, 131, 36, 66, 170, 235, 58, 178, 77, 80, 45, 38, 55, 215, 64, 192, 227, 167, 48, 142, 110, 173, 100, 190, 204, 39, 147, 26, 70, 101, 161, 226, 179, 165, 75, 132, 144, 5, 206, 205, 155, 239, 102, 168, 160, 74, 2, 211, 121, 166, 34, 148, 127, 57, 65, 89, 134, 106, 201, 113, 150, 188, 9, 224, 19, 115, 193, 172, 232, 31, 153, 133, 222, 137, 234, 24, 28, 180, 120, 171, 151, 68, 91, 236, 6, 203, 219, 158, 117, 213, 27, 18, 225, 207, 63, 37, 112, 154, 82, 149, 21, 122, 195, 105, 20, 56, 156, 87, 69, 218, 169, 7, 92, 181, 43, 52, 16, 174, 41, 116, 118, 61, 198, 146, 81, 76, 209, 4, 14, 93, 50, 200, 88, 163, 183, 23, 177, 229, 223, 141, 135, 114, 32, 22, 54, 17, 152, 30, 85, 10, 230, 60, 62, 136, 196, 99, 13, 53, 185, 33, 67, 175, 159, 11, 3 } } } } }, 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 { "30", "1 1.38", "10 -0.34", "11 -0.34", "12 -0.34", "13 -0.34", "14 -0.34", "15 -0.34", "16 -0.34", "17 -0.34", "18 -0.34", "19 -0.68", "2 -0.34", "20 -0.65", "21 -0.65", "22 0.68", "23 0.68", "24 0.68", "25 0.68", "26 0.68", "27 0.79", "28 0.68", "29 1.02", "3 -0.34", "30 0.5", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { "4", "1 19 acceptor", "1 20 acceptor", "1 21 acceptor", "4 1 19 20 21 anion" } } }, count { heavy-atom 29, 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 1 } } }