PC-Compounds ::= { { id { id cid 67874333 }, 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 }, element { o, o, o, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 6, 19, 17, 31, 62, 31, 9, 10, 15, 7, 8, 32, 13, 33, 34, 14, 35, 36, 11, 18, 16, 37, 38, 12, 20, 15, 17, 23, 39, 40, 24, 41, 42, 43, 22, 44, 45, 21, 25, 46, 27, 28, 26, 47, 29, 30, 31, 48, 49, 50, 51, 52, 53, 54, 55, 26, 56, 57, 29, 58, 30, 59, 60, 61 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 41638, 10, -4 }, { -15334, 10, -4 }, { 578, 10, -4 }, { -13673, 10, -4 }, { -34698, 10, -4 }, { 47028, 10, -4 }, { 51491, 10, -4 }, { 58875, 10, -4 }, { -42723, 10, -4 }, { -38056, 10, -4 }, { -35748, 10, -4 }, { -23273, 10, -4 }, { 52276, 10, -4 }, { 54991, 10, -4 }, { -22923, 10, -4 }, { -36169, 10, -4 }, { -12206, 10, -4 }, { -55494, 10, -4 }, { 28507, 10, -4 }, { -41793, 10, -4 }, { 1747, 10, -4 }, { -22146, 10, -4 }, { 56995, 10, -4 }, { 6703, 10, -3 }, { -6129, 10, -3 }, { -54564, 10, -4 }, { 19538, 10, -4 }, { 24096, 10, -4 }, { 6159, 10, -4 }, { 10717, 10, -4 }, { -11576, 10, -4 }, { 40073, 10, -4 }, { 4433, 10, -3 }, { 6112, 10, -3 }, { 63267, 10, -4 }, { 66675, 10, -4 }, { -48475, 10, -4 }, { -31967, 10, -4 }, { 59172, 10, -4 }, { 4242, 10, -3 }, { 50732, 10, -4 }, { 4732, 10, -3 }, { -15423, 10, -4 }, { -38712, 10, -4 }, { -43314, 10, -4 }, { -60815, 10, -4 }, { -36711, 10, -4 }, { -21816, 10, -4 }, { -19638, 10, -4 }, { 50154, 10, -4 }, { 5745, 10, -3 }, { 6698, 10, -3 }, { 71443, 10, -4 }, { 64044, 10, -4 }, { 74732, 10, -4 }, { -71202, 10, -4 }, { -59273, 10, -4 }, { 22221, 10, -4 }, { 31041, 10, -4 }, { -456, 10, -4 }, { 7461, 10, -4 }, { 7362, 10, -4 } }, y { { 5801, 10, -4 }, { 33264, 10, -4 }, { -29991, 10, -4 }, { -43118, 10, -4 }, { -7572, 10, -4 }, { -1065, 10, -4 }, { -15037, 10, -4 }, { 6823, 10, -4 }, { 129, 10, -3 }, { -21305, 10, -4 }, { 13359, 10, -4 }, { 11427, 10, -4 }, { -24899, 10, -4 }, { 20971, 10, -4 }, { -1537, 10, -4 }, { -3099, 10, -3 }, { 21293, 10, -4 }, { -439, 10, -4 }, { 9583, 10, -4 }, { 24252, 10, -4 }, { 17286, 10, -4 }, { -30931, 10, -4 }, { -38604, 10, -4 }, { 2865, 10, -3 }, { 10505, 10, -4 }, { 22671, 10, -4 }, { 2041, 10, -4 }, { 20976, 10, -4 }, { 5894, 10, -4 }, { 24827, 10, -4 }, { -35426, 10, -4 }, { -195, 10, -3 }, { -18924, 10, -4 }, { -14473, 10, -4 }, { 1476, 10, -4 }, { 7677, 10, -4 }, { -215, 10, -2 }, { -24387, 10, -4 }, { -21201, 10, -4 }, { -25885, 10, -4 }, { 26556, 10, -4 }, { 20462, 10, -4 }, { -696, 10, -3 }, { -41106, 10, -4 }, { -28493, 10, -4 }, { -9865, 10, -4 }, { 33809, 10, -4 }, { -37809, 10, -4 }, { -20954, 10, -4 }, { -42813, 10, -4 }, { -45503, 10, -4 }, { -38024, 10, -4 }, { 23592, 10, -4 }, { 3871, 10, -3 }, { 29626, 10, -4 }, { 9498, 10, -4 }, { 31036, 10, -4 }, { -7251, 10, -4 }, { 26883, 10, -4 }, { -75, 10, -4 }, { 33709, 10, -4 }, { -32935, 10, -4 } }, z { { 9637, 10, -4 }, { 7098, 10, -4 }, { -2037, 10, -4 }, { 9835, 10, -4 }, { 5504, 10, -4 }, { -1629, 10, -4 }, { 2867, 10, -4 }, { -7367, 10, -4 }, { -1323, 10, -4 }, { 8591, 10, -4 }, { -2143, 10, -4 }, { 4424, 10, -4 }, { -8827, 10, -4 }, { -11759, 10, -4 }, { 9018, 10, -4 }, { -3163, 10, -4 }, { 6287, 10, -4 }, { -6779, 10, -4 }, { 8818, 10, -4 }, { -8726, 10, -4 }, { 7147, 10, -4 }, { -9228, 10, -4 }, { -4225, 10, -4 }, { -17003, 10, -4 }, { -13262, 10, -4 }, { -14231, 10, -4 }, { 125, 10, -3 }, { 1555, 10, -3 }, { 415, 10, -4 }, { 14713, 10, -4 }, { 547, 10, -4 }, { -10033, 10, -4 }, { 10227, 10, -4 }, { 8096, 10, -4 }, { -15865, 10, -4 }, { 312, 10, -4 }, { 11991, 10, -4 }, { 17168, 10, -4 }, { -16488, 10, -4 }, { -13524, 10, -4 }, { -3354, 10, -4 }, { -19571, 10, -4 }, { 14625, 10, -4 }, { 232, 10, -4 }, { -111, 10, -2 }, { -6069, 10, -4 }, { -9618, 10, -4 }, { -17752, 10, -4 }, { -12975, 10, -4 }, { 3212, 10, -4 }, { -12709, 10, -4 }, { 223, 10, -4 }, { -2565, 10, -3 }, { -20114, 10, -4 }, { -9286, 10, -4 }, { -17611, 10, -4 }, { -19326, 10, -4 }, { -3673, 10, -4 }, { 2146, 10, -3 }, { -5793, 10, -4 }, { 20067, 10, -4 }, { 4407, 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 "040BAE1D00000002" }, { 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 { 687879, 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 { 5597, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11200772 71 18188495812438435708", "11204353 107 18055352698615407244", "11578080 2 17172629274727640877", "13402501 40 18342173345566169687", "13690498 29 18191588768785460631", "13785724 45 17254283839691982171", "14251757 5 18266184005469209682", "15001296 14 18260825965132713546", "16067689 134 17117206096683891080", "17627616 140 18119243969879365427", "19958102 18 18335133150901118717", "20511986 3 17676194801810131564", "21279426 13 18412262796558093342", "23522609 53 17986701232059682536", "23559900 14 18412535522649602905", "3004659 81 18335699383058737056", "3298306 158 18339629054601247947", "3383291 50 18270390595244811403", "4058900 60 18264487274702777113", "4403749 210 17481959630861333888", "474144 1 17825371999728715234", "508706 21 18338790242993327599", "5265222 85 18335139847161646069", "6437827 68 18412262796811112358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60951, 10, -2 }, { 1596, 10, -2 }, { 518, 10, -2 }, { 134, 10, -2 }, { 1277, 10, -2 }, { 507, 10, -2 }, { 8, 10, -2 }, { -244, 10, -2 }, { 82, 10, -1 }, { 131, 10, -2 }, { 26, 10, -2 }, { 36, 10, -2 }, { -8, 10, -1 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1285756, 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 { 343, 10, 0 } } } } }, 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 { 2, 36, 17, 33, 5, 39, 28, 6, 44, 16, 27, 18, 48, 7, 14, 12, 42, 34, 30, 35, 41, 31, 20, 1, 45, 13, 21, 10, 38, 26, 19, 3, 22, 47, 43, 23, 25, 46, 49, 9, 50, 40, 29, 24, 15, 37, 4, 32, 11, 8 } } } } }, 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 { "33", "1 -0.36", "10 0.26", "12 -0.09", "15 -0.3", "17 0.57", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 0.09", "22 0.06", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.66", "4 -0.57", "43 0.15", "46 0.15", "47 0.15", "5 0.05", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.28", "60 0.15", "61 0.15", "62 0.5", "9 -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 { 12, 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 23 hydrophobe", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 31 anion", "5 5 9 11 12 15 rings", "6 19 21 27 28 29 30 rings", "6 9 11 18 20 25 26 rings" } } }, count { heavy-atom 31, 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 } } }