PC-Compounds ::= { { id { id cid 49783428 }, 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 }, element { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 24, 24, 24, 14, 16, 12, 13, 14, 9, 16, 34, 16, 18, 40, 10, 11, 25, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 15, 17, 35, 36, 37, 38, 39, 19, 20, 21, 41, 22, 42, 23, 24, 23, 43, 44 }, order { 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -70112, 10, -4 }, { -58125, 10, -4 }, { -54486, 10, -4 }, { 65725, 10, -4 }, { -1913, 10, -4 }, { 45267, 10, -4 }, { 11048, 10, -4 }, { -11434, 10, -4 }, { 23615, 10, -4 }, { 32823, 10, -4 }, { 30542, 10, -4 }, { 38859, 10, -4 }, { 36531, 10, -4 }, { 5858, 10, -3 }, { 64339, 10, -4 }, { -1012, 10, -4 }, { 7863, 10, -3 }, { -25107, 10, -4 }, { -3418, 10, -3 }, { -29511, 10, -4 }, { -47658, 10, -4 }, { -42989, 10, -4 }, { -52063, 10, -4 }, { -57368, 10, -4 }, { 21333, 10, -4 }, { 27421, 10, -4 }, { 41009, 10, -4 }, { 38638, 10, -4 }, { 23579, 10, -4 }, { 31123, 10, -4 }, { 46024, 10, -4 }, { 41809, 10, -4 }, { 28622, 10, -4 }, { 11057, 10, -4 }, { 64027, 10, -4 }, { 58417, 10, -4 }, { 8494, 10, -3 }, { 82825, 10, -4 }, { 79342, 10, -4 }, { -898, 10, -3 }, { -30783, 10, -4 }, { -23108, 10, -4 }, { -46429, 10, -4 }, { -62517, 10, -4 } }, y { { 10949, 10, -4 }, { 1921, 10, -3 }, { 25445, 10, -4 }, { 12227, 10, -4 }, { -24199, 10, -4 }, { 4964, 10, -4 }, { -6667, 10, -4 }, { -3264, 10, -4 }, { -13793, 10, -4 }, { -8793, 10, -4 }, { -12851, 10, -4 }, { 4906, 10, -4 }, { 993, 10, -4 }, { 8931, 10, -4 }, { 9071, 10, -4 }, { -12527, 10, -4 }, { 13908, 10, -4 }, { -5229, 10, -4 }, { 5251, 10, -4 }, { -17649, 10, -4 }, { 331, 10, -3 }, { -1959, 10, -3 }, { -9111, 10, -4 }, { 14506, 10, -4 }, { -24348, 10, -4 }, { -8367, 10, -4 }, { -15999, 10, -4 }, { -20259, 10, -4 }, { -15359, 10, -4 }, { 1267, 10, -3 }, { 7595, 10, -4 }, { 916, 10, -4 }, { 8547, 10, -4 }, { 3232, 10, -4 }, { -1057, 10, -4 }, { 15776, 10, -4 }, { 7362, 10, -4 }, { 14068, 10, -4 }, { 24058, 10, -4 }, { 6041, 10, -4 }, { 1495, 10, -3 }, { -26233, 10, -4 }, { -29259, 10, -4 }, { -10831, 10, -4 } }, z { { -2975, 10, -4 }, { 13175, 10, -4 }, { -7277, 10, -4 }, { 9465, 10, -4 }, { -1499, 10, -4 }, { 1185, 10, -4 }, { 6177, 10, -4 }, { 3206, 10, -4 }, { 624, 10, -3 }, { 17441, 10, -4 }, { -7405, 10, -4 }, { 14343, 10, -4 }, { -9919, 10, -4 }, { -37, 10, -4 }, { -13974, 10, -4 }, { 2232, 10, -4 }, { -13594, 10, -4 }, { 165, 10, -4 }, { 1712, 10, -4 }, { -4409, 10, -4 }, { -1312, 10, -4 }, { -7432, 10, -4 }, { -5884, 10, -4 }, { 375, 10, -4 }, { 8179, 10, -4 }, { 26972, 10, -4 }, { 18691, 10, -4 }, { -7726, 10, -4 }, { -15494, 10, -4 }, { 14256, 10, -4 }, { 22171, 10, -4 }, { -1947, 10, -3 }, { -10687, 10, -4 }, { 8428, 10, -4 }, { -1812, 10, -3 }, { -20286, 10, -4 }, { -7482, 10, -4 }, { -23707, 10, -4 }, { -9533, 10, -4 }, { 6491, 10, -4 }, { 5277, 10, -4 }, { -5861, 10, -4 }, { -10991, 10, -4 }, { -829, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A28400000001" }, { 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 { 437768, 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 { 35573, 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 18259706688444554561", "10411042 1 17835237132377530679", "10554248 39 18194099864001412783", "106641 1 17603592937522407777", "10670039 82 17846787269338642776", "10906281 52 17894922845047141950", "10912923 1 18041265630437618779", "12236239 1 18187359939506612202", "12390115 104 18202286892628496395", "12596602 18 16950281784929428697", "13167372 99 18260824874221036968", "13631057 29 17532654753179832899", "13668630 136 13542459869526969101", "13685833 64 9151173151815742732", "13690498 29 17631442544499044583", "14251751 18 7781521416762883062", "14251764 18 18040714792481330191", "14341114 176 14490465401224654598", "15183329 4 17561091280668897858", "15188451 53 8214140737963587035", "1577012 14 18259701220824715666", "15778101 99 18411984671787417347", "15961568 22 18334859398355260348", "18222031 100 12823291290903923394", "190975 80 10737292376795826254", "19427546 20 18411411852753732207", "20281389 69 18261670390025408825", "20526848 3 18114185259135231636", "20567600 247 12679470763876298356", "21150785 3 17060331938318702461", "21623969 137 14273452574498774288", "21637258 2 11887959835162953354", "22061861 79 15697999643259947735", "221357 26 16559034887527283200", "22289505 5 17704070694723831200", "23081809 10 18335126601060616090", "23559900 14 17560798848703094650", "2838139 119 18335142050637858340", "300161 21 18408600353501141827", "312425 54 14490474132687926577", "3472631 163 18411138056302385638", "34797466 226 17489306446776048047", "397830 11 11819281109113685574", "4073 2 18113904878996029754", "4340502 62 15502376720974766672", "445580 37 18273220798061071009", "465052 167 8430310264518495554", "5104073 3 14129601221773862988", "531348 171 12895081691427231979", "543368 44 18408885136082426141", "5718773 13 8357961261582604945", "5758199 1 17676206905539031352", "59682541 52 17274831221070220806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44541, 10, -2 }, { 2093, 10, -2 }, { 212, 10, -2 }, { 126, 10, -2 }, { 764, 10, -2 }, { 12, 10, -2 }, { 2, 10, -1 }, { 1432, 10, -2 }, { -441, 10, -2 }, { -26, 10, -1 }, { -19, 10, -2 }, { 178, 10, -2 }, { 12, 10, -2 }, { -147, 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 { 925519, 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 { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 94, 54, 81, 20, 48, 17, 87, 14, 78, 88, 51, 85, 96, 82, 24, 32, 92, 53, 79, 97, 80, 65, 37, 21, 50, 55, 10, 59, 15, 93, 47, 11, 64, 28, 8, 58, 18, 83, 75, 98, 42, 56, 35, 40, 44, 19, 91, 69, 86, 63, 84, 45, 22, 60, 30, 66, 52, 99, 89, 101, 9, 77, 76, 2, 23, 34, 38, 29, 5, 25, 61, 71, 6, 100, 26, 12, 95, 13, 70, 36, 4, 90, 31, 62, 41, 27, 72, 7, 39, 16, 73, 68, 57, 74, 3, 46, 49, 43, 67 } } } } }, 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 { "27", "1 -0.34", "12 0.3", "13 0.3", "14 0.57", "15 0.06", "16 0.69", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 1.16", "3 -0.34", "34 0.37", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.66", "7 -0.73", "8 -0.55", "9 0.3" } }, { 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 { 82, 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 { "7", "1 17 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "6 18 19 20 21 22 23 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 3 } } }