PC-Compounds ::= { { id { id cid 69023145 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 19, 22, 20, 23, 6, 7, 10, 8, 9, 11, 8, 24, 25, 9, 26, 27, 28, 29, 30, 31, 12, 32, 33, 13, 15, 34, 14, 35, 16, 36, 37, 38, 17, 18, 20, 39, 19, 40, 21, 21, 41, 42, 43, 44, 45, 46, 47 }, order { 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, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 35, right 14, rtop 16, rbottom 36, parity any, type planar } }, 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 }, conformers { { x { { -6869, 10, -4 }, { 61528, 10, -4 }, { 35725, 10, -4 }, { -48406, 10, -4 }, { -22176, 10, -4 }, { -36742, 10, -4 }, { -44586, 10, -4 }, { -25514, 10, -4 }, { -33723, 10, -4 }, { -59147, 10, -4 }, { -9359, 10, -4 }, { -66461, 10, -4 }, { 2082, 10, -4 }, { 13445, 10, -4 }, { -67434, 10, -4 }, { 25648, 10, -4 }, { 24897, 10, -4 }, { 37958, 10, -4 }, { 49516, 10, -4 }, { 36457, 10, -4 }, { 48767, 10, -4 }, { 61571, 10, -4 }, { 22821, 10, -4 }, { -32936, 10, -4 }, { -39418, 10, -4 }, { -53247, 10, -4 }, { -41013, 10, -4 }, { -16896, 10, -4 }, { -28571, 10, -4 }, { -37572, 10, -4 }, { -30682, 10, -4 }, { -66661, 10, -4 }, { -5545, 10, -3 }, { -71322, 10, -4 }, { 1145, 10, -4 }, { 14096, 10, -4 }, { -72917, 10, -4 }, { -62808, 10, -4 }, { 15192, 10, -4 }, { 38019, 10, -4 }, { 57774, 10, -4 }, { 71932, 10, -4 }, { 5839, 10, -3 }, { 55724, 10, -4 }, { 24125, 10, -4 }, { 16051, 10, -4 }, { 18617, 10, -4 } }, y { { -29546, 10, -4 }, { -7287, 10, -4 }, { 3147, 10, -3 }, { -2138, 10, -4 }, { -12062, 10, -4 }, { 6752, 10, -4 }, { -15851, 10, -4 }, { 2062, 10, -4 }, { -21042, 10, -4 }, { 2667, 10, -4 }, { -175, 10, -2 }, { 14204, 10, -4 }, { -8178, 10, -4 }, { -11664, 10, -4 }, { 26298, 10, -4 }, { -3415, 10, -4 }, { 10293, 10, -4 }, { -9324, 10, -4 }, { -1526, 10, -4 }, { 1809, 10, -3 }, { 12181, 10, -4 }, { -21346, 10, -4 }, { 36861, 10, -4 }, { 718, 10, -3 }, { 16973, 10, -4 }, { -22531, 10, -4 }, { -1626, 10, -3 }, { 8579, 10, -4 }, { 2991, 10, -4 }, { -21842, 10, -4 }, { -31091, 10, -4 }, { -5236, 10, -4 }, { 5049, 10, -4 }, { 12547, 10, -4 }, { 845, 10, -4 }, { -21054, 10, -4 }, { 34241, 10, -4 }, { 28483, 10, -4 }, { 14696, 10, -4 }, { -20023, 10, -4 }, { 1826, 10, -3 }, { -2423, 10, -3 }, { -26979, 10, -4 }, { -23908, 10, -4 }, { 47597, 10, -4 }, { 35813, 10, -4 }, { 32665, 10, -4 } }, z { { -4781, 10, -4 }, { 6523, 10, -4 }, { -3986, 10, -4 }, { 325, 10, -4 }, { -5905, 10, -4 }, { 1143, 10, -4 }, { 3952, 10, -4 }, { -8149, 10, -4 }, { -5442, 10, -4 }, { 9006, 10, -4 }, { -5509, 10, -4 }, { 2864, 10, -4 }, { -6077, 10, -4 }, { 91, 10, -4 }, { 8503, 10, -4 }, { 506, 10, -4 }, { -1966, 10, -4 }, { 3355, 10, -4 }, { 3732, 10, -4 }, { -159, 10, -3 }, { 1259, 10, -4 }, { 8965, 10, -4 }, { -6816, 10, -4 }, { 11439, 10, -4 }, { -1777, 10, -4 }, { 3169, 10, -4 }, { 14329, 10, -4 }, { -6639, 10, -4 }, { -18641, 10, -4 }, { -15686, 10, -4 }, { -2333, 10, -4 }, { 10324, 10, -4 }, { 19067, 10, -4 }, { -6721, 10, -4 }, { -11952, 10, -4 }, { 5547, 10, -4 }, { 3557, 10, -4 }, { 18063, 10, -4 }, { -3881, 10, -4 }, { 5183, 10, -4 }, { 1557, 10, -4 }, { 11021, 10, -4 }, { 126, 10, -4 }, { 17865, 10, -4 }, { -8531, 10, -4 }, { 1731, 10, -4 }, { -1602, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041D35A900000004" }, { 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 { 745355, 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 { 35522, 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 { "10595046 47 18123747814234812998", "10906281 52 17898007074564850360", "11045977 3 17821730567488063043", "11370993 144 18187365479682108146", "11405975 8 18264765631359294154", "12107183 9 18410852136150912314", "12236239 1 18411417327855677010", "12403259 118 18341324595582943047", "12422481 6 17822013116803054453", "12516196 113 11025803097767984327", "12616971 3 18411133666671885103", "13073987 5 18267582592549085994", "13167372 99 18413108351027226633", "13668630 136 12685096955816097611", "13785724 45 18124035624985182398", "14117953 113 18340771421207456301", "14341114 176 18187082866776044612", "14790565 3 18340210803573666005", "14849402 71 18187929560019238348", "15196674 1 18338796835371949005", "15238133 3 18410018753771277820", "15348495 7 18041568034921500403", "15419008 145 18263075509693001248", "15537594 2 11169917199238096609", "1577012 14 18342457070920867372", "16087824 20 18337954481017753324", "17810953 82 18411425020200366869", "17844677 252 18337678636273376923", "18335252 114 18337380557343217621", "20281389 69 18343301483377554291", "20715895 44 18342461396449085913", "21033648 29 17774419664909364762", "21065198 57 18191302878604079234", "21150785 3 10951757582385546891", "21196832 93 10303223864667901557", "21315763 28 18410011048937656051", "21774942 28 16199595654029949041", "22122407 14 18410867563953151289", "23559900 14 17916884477252168286", "2838139 119 17989199340120951345", "312425 54 17312824883706130739", "350125 39 18409730651428271380", "3680242 22 18411144644582166777", "4073 2 17968381272596548282", "5104073 3 18261386814509140570", "54446538 1 18411698824713288931", "57724786 102 18188211012945956868", "6299153 45 18270121188767019426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44576, 10, -2 }, { 1761, 10, -2 }, { 343, 10, -2 }, { 87, 10, -2 }, { 1095, 10, -2 }, { 222, 10, -2 }, { -3, 10, -2 }, { 505, 10, -2 }, { -619, 10, -2 }, { -95, 10, -2 }, { 46, 10, -2 }, { 2, 10, -1 }, { -2, 10, -2 }, { -212, 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 { 916544, 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 { 2568, 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 { 4, 28, 37, 42, 21, 63, 49, 59, 32, 24, 56, 36, 1, 44, 15, 38, 19, 50, 66, 54, 39, 60, 45, 46, 40, 61, 30, 51, 57, 69, 27, 58, 17, 55, 22, 70, 10, 25, 67, 34, 53, 2, 47, 26, 62, 64, 65, 23, 43, 31, 48, 16, 72, 18, 33, 8, 12, 52, 29, 20, 3, 35, 68, 13, 9, 71, 7, 41, 14, 5, 6, 11 } } } } }, 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 { "31", "1 -0.57", "10 0.41", "11 0.62", "12 -0.29", "13 -0.14", "14 -0.18", "15 -0.3", "16 0.03", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 0.28", "23 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.66", "6 0.27", "7 0.27", "8 0.3", "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 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 16 17 18 19 20 21 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }