PC-Compounds ::= { { id { id cid 70780315 }, 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 }, element { f, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 22, 13, 7, 11, 13, 12, 15, 37, 12, 16, 17, 26, 27, 8, 12, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 14, 17, 19, 16, 18, 20, 21, 22, 38, 24, 39, 23, 40, 25, 41, 23, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, double, 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, double, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 28, 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 }, conformers { { x { { 66132, 10, -4 }, { -15867, 10, -4 }, { -1157, 10, -3 }, { 24502, 10, -4 }, { 15511, 10, -4 }, { -17484, 10, -4 }, { 1196, 10, -4 }, { 2082, 10, -4 }, { -541, 10, -4 }, { -14226, 10, -4 }, { -15356, 10, -4 }, { 13663, 10, -4 }, { -18732, 10, -4 }, { -30681, 10, -4 }, { 33977, 10, -4 }, { 28127, 10, -4 }, { -29881, 10, -4 }, { 46771, 10, -4 }, { -43021, 10, -4 }, { 35323, 10, -4 }, { -41419, 10, -4 }, { 53792, 10, -4 }, { 48188, 10, -4 }, { -5456, 10, -3 }, { -5376, 10, -3 }, { -124, 10, -2 }, { -9765, 10, -4 }, { 736, 10, -4 }, { 11902, 10, -4 }, { -5373, 10, -4 }, { -17, 10, -3 }, { 7243, 10, -4 }, { -16033, 10, -4 }, { -21985, 10, -4 }, { -864, 10, -3 }, { -25507, 10, -4 }, { 25405, 10, -4 }, { 51101, 10, -4 }, { -43771, 10, -4 }, { 31053, 10, -4 }, { -40989, 10, -4 }, { 53891, 10, -4 }, { -64168, 10, -4 }, { -62748, 10, -4 }, { -1634, 10, -4 }, { -17364, 10, -4 }, { -13964, 10, -4 }, { -5486, 10, -4 }, { -1455, 10, -4 }, { -15891, 10, -4 } }, y { { -14328, 10, -4 }, { 179, 10, -3 }, { 12731, 10, -4 }, { 10091, 10, -4 }, { 3107, 10, -4 }, { -21649, 10, -4 }, { 18575, 10, -4 }, { 33464, 10, -4 }, { 357, 10, -2 }, { 30158, 10, -4 }, { 15413, 10, -4 }, { 10417, 10, -4 }, { 4243, 10, -4 }, { -2476, 10, -4 }, { 2035, 10, -4 }, { -22, 10, -2 }, { -15003, 10, -4 }, { -1793, 10, -4 }, { 3916, 10, -4 }, { -10768, 10, -4 }, { -2114, 10, -3 }, { -10323, 10, -4 }, { -14743, 10, -4 }, { -2221, 10, -4 }, { -14749, 10, -4 }, { -2512, 10, -3 }, { -25128, 10, -4 }, { 18456, 10, -4 }, { 37556, 10, -4 }, { 39114, 10, -4 }, { 46417, 10, -4 }, { 30863, 10, -4 }, { 3148, 10, -3 }, { 3582, 10, -3 }, { 9466, 10, -4 }, { 12011, 10, -4 }, { 14928, 10, -4 }, { 1648, 10, -4 }, { 13682, 10, -4 }, { -14259, 10, -4 }, { -30926, 10, -4 }, { -2137, 10, -3 }, { 2754, 10, -4 }, { -19532, 10, -4 }, { -27118, 10, -4 }, { -341, 10, -2 }, { -16946, 10, -4 }, { -35153, 10, -4 }, { -18148, 10, -4 }, { -25316, 10, -4 } }, z { { -4766, 10, -4 }, { -22358, 10, -4 }, { -2058, 10, -4 }, { -11714, 10, -4 }, { 7376, 10, -4 }, { 1988, 10, -4 }, { -6885, 10, -4 }, { -2917, 10, -4 }, { 11932, 10, -4 }, { 15611, 10, -4 }, { 11966, 10, -4 }, { -3388, 10, -4 }, { -10648, 10, -4 }, { -5408, 10, -4 }, { -5936, 10, -4 }, { 5965, 10, -4 }, { 672, 10, -4 }, { -9975, 10, -4 }, { -6615, 10, -4 }, { 14464, 10, -4 }, { 5546, 10, -4 }, { -1395, 10, -4 }, { 10611, 10, -4 }, { -1741, 10, -4 }, { 4339, 10, -4 }, { 15095, 10, -4 }, { -9762, 10, -4 }, { -17867, 10, -4 }, { -5572, 10, -4 }, { -867, 10, -3 }, { 1418, 10, -3 }, { 17948, 10, -4 }, { 26336, 10, -4 }, { 10307, 10, -4 }, { 18262, 10, -4 }, { 14109, 10, -4 }, { -2055, 10, -3 }, { -19298, 10, -4 }, { -1133, 10, -3 }, { 23811, 10, -4 }, { 10257, 10, -4 }, { 17069, 10, -4 }, { -2682, 10, -4 }, { 8121, 10, -4 }, { 14743, 10, -4 }, { 18913, 10, -4 }, { 22219, 10, -4 }, { -8625, 10, -4 }, { -11164, 10, -4 }, { -18842, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0438059B0000000A" }, { 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 { 802043, 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 { 40704, 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 { "11135609 187 17829060050003281108", "12166972 35 18114467846038843759", "12553582 1 18340192055635308662", "12633257 1 18199765789828034731", "12760667 363 18413106147756457183", "12788726 201 18343033180638746504", "13004483 165 18413384354294853456", "13402501 40 18408605855296752078", "13533116 47 17979914144961118375", "14251740 79 18187649076636309914", "14251757 5 18186524327918164442", "14466204 15 18343306925534193625", "14955137 171 18270965751726935203", "20775438 99 17115762966161299311", "20832881 197 18410011070269938025", "21033648 29 16056614131409784481", "21703447 108 17264680799883954399", "23175994 123 18343300401088116821", "23559900 14 18338793536869175425", "3004659 81 18040996250299426574", "3027735 51 18199750237097445155", "335352 9 18335417963985186231", "437815 12 18411138060676733855", "463206 1 18337386161933387850", "497634 4 18261115123911119844", "6138700 20 18408604738721104759", "7226269 152 18272088241461646585", "7970288 3 18413388756531428030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52258, 10, -2 }, { 1125, 10, -2 }, { 349, 10, -2 }, { 145, 10, -2 }, { 751, 10, -2 }, { 236, 10, -2 }, { 3, 10, -2 }, { -838, 10, -2 }, { -49, 10, -2 }, { -121, 10, -2 }, { 131, 10, -2 }, { 11, 10, -2 }, { 17, 10, -2 }, { -28, 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 { 1136781, 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 { 2871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 10, 118, 90, 17, 13, 89, 28, 117, 60, 105, 69, 62, 30, 76, 93, 98, 48, 37, 95, 65, 73, 75, 26, 83, 80, 21, 97, 107, 91, 19, 110, 16, 81, 102, 15, 111, 120, 23, 121, 106, 101, 71, 109, 82, 6, 108, 70, 115, 72, 14, 68, 12, 11, 100, 113, 33, 49, 54, 92, 122, 103, 96, 47, 46, 42, 20, 29, 123, 78, 67, 53, 99, 52, 27, 8, 57, 87, 59, 36, 50, 64, 79, 41, 66, 32, 40, 112, 43, 4, 116, 5, 74, 55, 58, 114, 88, 7, 77, 24, 94, 35, 39, 51, 104, 85, 45, 1, 2, 3, 119, 34, 84, 31, 56, 38, 61, 22, 44, 25, 9, 63, 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 { "32", "1 -0.19", "11 0.3", "12 0.01", "13 0.54", "14 0.09", "15 -0.15", "16 0.23", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.37", "3 -0.66", "37 0.27", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.84", "7 0.48" } }, { 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 { 52, 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 { "8", "1 2 acceptor", "1 4 donor", "1 6 cation", "3 4 5 12 cation", "5 4 5 12 15 16 rings", "6 14 17 19 21 24 25 rings", "6 15 16 18 20 22 23 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 27, 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 2 } } }