PC-Compounds ::= { { id { id cid 69689424 }, 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, 63 }, element { o, o, o, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 23, 29, 31, 30, 32, 13, 14, 43, 12, 18, 19, 19, 24, 19, 25, 25, 56, 57, 10, 11, 12, 15, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 41, 42, 16, 17, 20, 21, 44, 45, 46, 47, 22, 48, 22, 49, 50, 51, 52, 53, 26, 27, 26, 28, 29, 54, 30, 55, 30, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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, 63 }, conformers { { x { { -172, 10, -2 }, { 46, 10, -1 }, { 56169, 10, -4 }, { -58504, 10, -4 }, { -15128, 10, -4 }, { 4993, 10, -4 }, { 1817, 10, -4 }, { 18935, 10, -4 }, { -31123, 10, -4 }, { -37533, 10, -4 }, { -43054, 10, -4 }, { -22873, 10, -4 }, { -47953, 10, -4 }, { -53081, 10, -4 }, { -21546, 10, -4 }, { -15144, 10, -4 }, { -19329, 10, -4 }, { -20986, 10, -4 }, { -2136, 10, -4 }, { -6523, 10, -4 }, { -10708, 10, -4 }, { -4305, 10, -4 }, { -10247, 10, -4 }, { 17428, 10, -4 }, { 1431, 10, -3 }, { 22692, 10, -4 }, { 25522, 10, -4 }, { 35706, 10, -4 }, { 38475, 10, -4 }, { 43575, 10, -4 }, { 45013, 10, -4 }, { 66737, 10, -4 }, { -42826, 10, -4 }, { -30213, 10, -4 }, { -39861, 10, -4 }, { -48397, 10, -4 }, { -29804, 10, -4 }, { -16699, 10, -4 }, { -4379, 10, -3 }, { -52584, 10, -4 }, { -61362, 10, -4 }, { -48485, 10, -4 }, { -65087, 10, -4 }, { -23377, 10, -4 }, { -2224, 10, -3 }, { -14346, 10, -4 }, { -30629, 10, -4 }, { -1184, 10, -4 }, { -8845, 10, -4 }, { 2446, 10, -4 }, { -13052, 10, -4 }, { -13353, 10, -4 }, { 606, 10, -4 }, { 21688, 10, -4 }, { 39974, 10, -4 }, { 24848, 10, -4 }, { 12479, 10, -4 }, { 51587, 10, -4 }, { 3475, 10, -3 }, { 48233, 10, -4 }, { 7614, 10, -3 }, { 65234, 10, -4 }, { 67377, 10, -4 } }, y { { -23279, 10, -4 }, { -18964, 10, -4 }, { 512, 10, -4 }, { 1748, 10, -4 }, { 16843, 10, -4 }, { 4995, 10, -4 }, { 25787, 10, -4 }, { 34708, 10, -4 }, { 85, 10, -3 }, { 13626, 10, -4 }, { -795, 10, -3 }, { 5175, 10, -4 }, { 1048, 10, -3 }, { -10703, 10, -4 }, { -6814, 10, -4 }, { -18434, 10, -4 }, { -2, 10, -1 }, { 30084, 10, -4 }, { 15846, 10, -4 }, { -2524, 10, -3 }, { -8807, 10, -4 }, { -20427, 10, -4 }, { -35211, 10, -4 }, { 397, 10, -3 }, { 24449, 10, -4 }, { 13743, 10, -4 }, { -6899, 10, -4 }, { 12567, 10, -4 }, { -814, 10, -3 }, { 1602, 10, -4 }, { -30465, 10, -4 }, { 6349, 10, -4 }, { 1926, 10, -3 }, { 20343, 10, -4 }, { -17504, 10, -4 }, { -2806, 10, -4 }, { 7819, 10, -4 }, { -2604, 10, -4 }, { 6045, 10, -4 }, { 19906, 10, -4 }, { -16647, 10, -4 }, { -16655, 10, -4 }, { -364, 10, -4 }, { 727, 10, -3 }, { 35749, 10, -4 }, { 3588, 10, -3 }, { 29559, 10, -4 }, { -343, 10, -2 }, { -4977, 10, -4 }, { -25689, 10, -4 }, { -37611, 10, -4 }, { -43696, 10, -4 }, { -33732, 10, -4 }, { -14625, 10, -4 }, { 20061, 10, -4 }, { 32148, 10, -4 }, { 42363, 10, -4 }, { -38216, 10, -4 }, { -34274, 10, -4 }, { -28098, 10, -4 }, { 4595, 10, -4 }, { 17146, 10, -4 }, { 1714, 10, -4 } }, z { { -12134, 10, -4 }, { -8654, 10, -4 }, { 835, 10, -3 }, { 7245, 10, -4 }, { -13732, 10, -4 }, { -12119, 10, -4 }, { -36, 10, -3 }, { 13096, 10, -4 }, { -4632, 10, -4 }, { 1548, 10, -4 }, { -938, 10, -3 }, { -16966, 10, -4 }, { 1234, 10, -3 }, { 1854, 10, -4 }, { 4739, 10, -4 }, { 435, 10, -4 }, { 17641, 10, -4 }, { -16084, 10, -4 }, { -8474, 10, -4 }, { 9031, 10, -4 }, { 26239, 10, -4 }, { 21935, 10, -4 }, { -15692, 10, -4 }, { -7107, 10, -4 }, { 4479, 10, -4 }, { 1497, 10, -4 }, { -10324, 10, -4 }, { 6677, 10, -4 }, { -5213, 10, -4 }, { 3297, 10, -4 }, { -278, 10, -4 }, { 745, 10, -4 }, { -6247, 10, -4 }, { 6122, 10, -4 }, { -13627, 10, -4 }, { -17499, 10, -4 }, { -25079, 10, -4 }, { -21507, 10, -4 }, { 21402, 10, -4 }, { 1549, 10, -3 }, { -2165, 10, -4 }, { 983, 10, -3 }, { 14737, 10, -4 }, { 21459, 10, -4 }, { -6802, 10, -4 }, { -22608, 10, -4 }, { -21237, 10, -4 }, { 6382, 10, -4 }, { 36231, 10, -4 }, { 28621, 10, -4 }, { -26001, 10, -4 }, { -95, 10, -2 }, { -15623, 10, -4 }, { -16972, 10, -4 }, { 13287, 10, -4 }, { 20902, 10, -4 }, { 14662, 10, -4 }, { -4312, 10, -4 }, { -188, 10, -4 }, { 9912, 10, -4 }, { 6044, 10, -4 }, { -246, 10, -4 }, { -915, 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 "0427605000000001" }, { 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 { 1527436, 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 { 55857, 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 { "10675989 125 16532266971538050213", "11370993 70 17917714621215495903", "11578080 2 17415267605736113088", "12236239 1 16487253287961389996", "12422481 6 18192722150546432107", "12467345 10 17775290439342115641", "12596602 18 16558743572870180608", "12633257 1 18342176712709811920", "12788726 201 18335976468394872304", "13140716 1 18265334104075791868", "13402501 40 18408887330404655790", "13583140 156 16843597425589686656", "15209289 33 18333453131915854825", "15361156 5 18187933945080140220", "17349148 13 17346888852918912854", "1813 80 17748548142921811700", "19930381 70 18198909110691861535", "20832881 197 18339084787470903273", "20905425 154 17898286109324383927", "23559900 14 18191582162878534528", "3380486 145 18339934800253597258", "3383291 50 17967535691861434042", "404807 14 16766509222258151111", "5104073 3 18127965318260077472", "5265222 85 18113343033402461140", "57527585 103 16955615726210052747", "59755656 215 18041554746793722845" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61603, 10, -2 }, { 1112, 10, -2 }, { 352, 10, -2 }, { 18, 10, -1 }, { 751, 10, -2 }, { 32, 10, -2 }, { -53, 10, -2 }, { 83, 10, -2 }, { -98, 10, -2 }, { 74, 10, -2 }, { 48, 10, -2 }, { -104, 10, -2 }, { 41, 10, -2 }, { 87, 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 { 1332301, 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 { 3368, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 54, 63, 73, 37, 65, 48, 29, 9, 57, 70, 18, 17, 61, 24, 49, 34, 44, 72, 62, 26, 67, 42, 53, 23, 69, 20, 45, 59, 25, 64, 10, 36, 56, 15, 19, 43, 46, 38, 47, 28, 27, 71, 11, 55, 66, 39, 68, 50, 31, 35, 7, 8, 41, 58, 6, 16, 60, 21, 12, 22, 52, 51, 4, 2, 5, 14, 40, 3, 13, 32, 30 } } } } }, 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 { "38", "1 -0.36", "12 0.37", "13 0.27", "14 0.27", "15 -0.14", "16 0.08", "17 -0.15", "18 0.37", "19 0.72", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "24 0.31", "25 0.41", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "4 -0.9", "43 0.36", "44 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.4", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.14" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 8 donor", "4 5 6 7 19 cation", "6 15 16 17 20 21 22 rings", "6 24 26 27 28 29 30 rings", "6 4 9 10 11 13 14 rings", "6 6 7 19 24 25 26 rings" } } }, count { heavy-atom 32, 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 } } }