PC-Compounds ::= { { id { id cid 68224541 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 11, 16, 43, 13, 17, 8, 13, 26, 14, 17, 21, 8, 9, 10, 24, 11, 25, 27, 28, 29, 30, 31, 32, 18, 13, 16, 17, 15, 19, 16, 20, 33, 34, 35, 22, 36, 23, 37, 38, 39, 40, 23, 41, 42 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 7, below 25, parity counterclockwise, 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 }, conformers { { x { { -35177, 10, -4 }, { 4248, 10, -4 }, { -14412, 10, -4 }, { 4373, 10, -4 }, { -18928, 10, -4 }, { 24058, 10, -4 }, { -39287, 10, -4 }, { -33269, 10, -4 }, { -33384, 10, -4 }, { -3759, 10, -3 }, { -39435, 10, -4 }, { 3406, 10, -4 }, { -10863, 10, -4 }, { 30966, 10, -4 }, { 24061, 10, -4 }, { 9857, 10, -4 }, { 1061, 10, -3 }, { -51486, 10, -4 }, { 44536, 10, -4 }, { 30896, 10, -4 }, { 31327, 10, -4 }, { 51156, 10, -4 }, { 44338, 10, -4 }, { -50076, 10, -4 }, { -35349, 10, -4 }, { -14766, 10, -4 }, { -38716, 10, -4 }, { -34285, 10, -4 }, { -22819, 10, -4 }, { -42093, 10, -4 }, { -42584, 10, -4 }, { -2706, 10, -3 }, { -48792, 10, -4 }, { -54914, 10, -4 }, { -59549, 10, -4 }, { 50301, 10, -4 }, { 25883, 10, -4 }, { 34918, 10, -4 }, { 39684, 10, -4 }, { 24913, 10, -4 }, { 61627, 10, -4 }, { 4944, 10, -3 }, { -4921, 10, -4 } }, y { { 13218, 10, -4 }, { -19461, 10, -4 }, { 12129, 10, -4 }, { 27737, 10, -4 }, { -222, 10, -3 }, { 16074, 10, -4 }, { -16375, 10, -4 }, { -3043, 10, -4 }, { -28172, 10, -4 }, { -18735, 10, -4 }, { 8965, 10, -4 }, { 4492, 10, -4 }, { 531, 10, -3 }, { 3566, 10, -4 }, { -8111, 10, -4 }, { -7321, 10, -4 }, { 171, 10, -2 }, { 15233, 10, -4 }, { 2647, 10, -4 }, { -20426, 10, -4 }, { 28198, 10, -4 }, { -9631, 10, -4 }, { -21173, 10, -4 }, { -16127, 10, -4 }, { -1866, 10, -4 }, { -6906, 10, -4 }, { -37424, 10, -4 }, { -26584, 10, -4 }, { -29733, 10, -4 }, { -28304, 10, -4 }, { -10973, 10, -4 }, { -19054, 10, -4 }, { 18812, 10, -4 }, { 23731, 10, -4 }, { 7892, 10, -4 }, { 11398, 10, -4 }, { -29687, 10, -4 }, { 27277, 10, -4 }, { 29718, 10, -4 }, { 37042, 10, -4 }, { -1014, 10, -3 }, { -30758, 10, -4 }, { -17977, 10, -4 } }, z { { -15426, 10, -4 }, { 8705, 10, -4 }, { 1861, 10, -3 }, { 1751, 10, -4 }, { 793, 10, -4 }, { -2003, 10, -4 }, { -2398, 10, -4 }, { 2418, 10, -4 }, { 539, 10, -3 }, { -1744, 10, -3 }, { -4682, 10, -4 }, { 5345, 10, -4 }, { 9074, 10, -4 }, { -2122, 10, -4 }, { 1477, 10, -4 }, { 531, 10, -3 }, { 1558, 10, -4 }, { 1863, 10, -4 }, { -5755, 10, -4 }, { 1356, 10, -4 }, { -5735, 10, -4 }, { -5822, 10, -4 }, { -2264, 10, -4 }, { -368, 10, -4 }, { 13131, 10, -4 }, { -72, 10, -2 }, { 2942, 10, -4 }, { 16187, 10, -4 }, { 3005, 10, -4 }, { -20315, 10, -4 }, { -23314, 10, -4 }, { -204, 10, -2 }, { 1183, 10, -3 }, { -4105, 10, -4 }, { 2528, 10, -4 }, { -8618, 10, -4 }, { 408, 10, -3 }, { -16033, 10, -4 }, { 1167, 10, -4 }, { -5213, 10, -4 }, { -8655, 10, -4 }, { -2298, 10, -4 }, { 11543, 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 "0411061D00000002" }, { 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 { 625291, 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 { 40621, 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 18202284714642162135", "11405975 8 18412265038636023225", "11796584 16 17704075075105364838", "12236239 1 17988646250932595353", "12553582 1 18264759983192216579", "12596599 1 18130244673908537902", "12670546 177 18334858333187098142", "12788726 201 17630892599553465297", "13944108 23 16384206749006457397", "14576447 43 18342457088480817526", "14790565 3 17978515239294396777", "15196674 1 18410576214271139290", "15209294 21 7853570197543945138", "15788980 27 18333454231021099427", "17492 89 18339363083961181843", "18186145 218 17530960297943154291", "19862831 5 18409446959973850035", "200 152 18201439159866352752", "20645477 70 18412832395357635516", "20775438 99 16763339760170028007", "21634736 98 18413109489362514358", "21709351 56 18408882953748527150", "221357 26 18337668719753059727", "221490 88 18336552736461350114", "22393880 68 18260821600981275247", "23402539 116 18412543185234950142", "23402655 69 18409451358268215926", "23557571 272 16701184066897307280", "23559900 14 18342172267824550488", "2748010 2 17976281328467236144", "2838139 119 15719684272498732686", "335352 9 18338237059578772607", "339767 52 18200867396956869446", "4214541 1 18409450280405588863", "44062 13 18412544306200159839", "46194498 28 17822572831986218581", "4921388 177 17240772821539074715", "5104073 3 18412263968925286673", "5281201 14 18260830427212889301", "543358 83 18336266751810877760", "58051976 100 18409166623727955799", "6287921 2 17896888861847595389", "633830 44 17749107820173248473", "9709674 26 18263364853081063075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43989, 10, -2 }, { 1066, 10, -2 }, { 303, 10, -2 }, { 111, 10, -2 }, { 139, 10, -2 }, { 14, 10, -2 }, { 11, 10, -2 }, { -247, 10, -2 }, { 301, 10, -2 }, { -14, 10, -2 }, { 14, 10, -2 }, { 91, 10, -2 }, { -4, 10, -2 }, { -43, 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 { 92834, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2454, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 1, 22, 29, 20, 15, 28, 26, 7, 25, 3, 24, 11, 8, 14, 21, 27, 13, 6, 4, 10, 17, 18, 9, 30, 5, 19, 16, 12, 23 } } } } }, 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 { "26", "1 -0.57", "11 0.45", "12 0.03", "13 0.62", "14 0.12", "15 0.03", "16 0.05", "17 0.62", "18 0.06", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.15", "26 0.37", "3 -0.57", "36 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.45", "5 -0.73", "6 -0.48", "8 0.36" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 7 9 10 hydrophobe", "6 14 15 19 20 22 23 rings", "6 6 12 14 15 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }