PC-Compounds ::= { { id { id cid 46499303 }, 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 }, element { cl, s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 30, 11, 16, 14, 18, 15, 27, 13, 23, 51, 23, 13, 16, 10, 16, 40, 24, 12, 13, 32, 23, 33, 34, 15, 21, 19, 19, 22, 24, 20, 35, 36, 37, 25, 26, 22, 38, 39, 41, 28, 42, 29, 43, 31, 44, 45, 30, 46, 30, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 32, parity any, type tetrahedral }, planar { left 10, ltop -1, lbottom 9, right 24, rtop 41, rbottom 17, parity opposite, 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, 48, 49, 50, 51 }, conformers { { x { { -98746, 10, -4 }, { 61958, 10, -4 }, { -40588, 10, -4 }, { -2309, 10, -3 }, { 59248, 10, -4 }, { 102663, 10, -4 }, { 95757, 10, -4 }, { 45406, 10, -4 }, { 35649, 10, -4 }, { 22975, 10, -4 }, { 69326, 10, -4 }, { 80019, 10, -4 }, { 5766, 10, -3 }, { -27236, 10, -4 }, { -18454, 10, -4 }, { 46014, 10, -4 }, { 69, 10, -4 }, { -493, 10, -2 }, { -4802, 10, -4 }, { -6164, 10, -3 }, { -22364, 10, -4 }, { -8711, 10, -4 }, { 9337, 10, -3 }, { 14492, 10, -4 }, { -62078, 10, -4 }, { -72677, 10, -4 }, { -2076, 10, -3 }, { -73552, 10, -4 }, { -84152, 10, -4 }, { -84589, 10, -4 }, { -31867, 10, -4 }, { 73075, 10, -4 }, { 77202, 10, -4 }, { 81539, 10, -4 }, { -44406, 10, -4 }, { -5195, 10, -3 }, { 1944, 10, -4 }, { -2907, 10, -3 }, { -5059, 10, -4 }, { 3761, 10, -3 }, { 17645, 10, -4 }, { -53565, 10, -4 }, { -72449, 10, -4 }, { -11118, 10, -4 }, { -20533, 10, -4 }, { -73753, 10, -4 }, { -92674, 10, -4 }, { -30463, 10, -4 }, { -41621, 10, -4 }, { -32137, 10, -4 }, { 11147, 10, -3 } }, y { { -19942, 10, -4 }, { 9876, 10, -4 }, { 10856, 10, -4 }, { -10636, 10, -4 }, { -27361, 10, -4 }, { -2018, 10, -4 }, { 1527, 10, -4 }, { -9111, 10, -4 }, { 12363, 10, -4 }, { 8575, 10, -4 }, { -6533, 10, -4 }, { -6365, 10, -4 }, { -15457, 10, -4 }, { 12557, 10, -4 }, { 1776, 10, -4 }, { 3526, 10, -4 }, { 16313, 10, -4 }, { 14011, 10, -4 }, { 3653, 10, -4 }, { 5533, 10, -4 }, { 25217, 10, -4 }, { 27096, 10, -4 }, { -1847, 10, -4 }, { 18298, 10, -4 }, { -6918, 10, -4 }, { 10106, 10, -4 }, { -2104, 10, -3 }, { -14795, 10, -4 }, { 223, 10, -3 }, { -10221, 10, -4 }, { -31269, 10, -4 }, { -9998, 10, -4 }, { -29, 10, -4 }, { -16528, 10, -4 }, { 12273, 10, -4 }, { 24644, 10, -4 }, { -4815, 10, -4 }, { 33729, 10, -4 }, { 37021, 10, -4 }, { 22069, 10, -4 }, { 28593, 10, -4 }, { -10547, 10, -4 }, { 1978, 10, -3 }, { -25762, 10, -4 }, { -17051, 10, -4 }, { -24471, 10, -4 }, { 592, 10, -3 }, { -39343, 10, -4 }, { -26646, 10, -4 }, { -35582, 10, -4 }, { 883, 10, -4 } }, z { { -159, 10, -4 }, { -6547, 10, -4 }, { 6682, 10, -4 }, { 8854, 10, -4 }, { 1957, 10, -4 }, { 10843, 10, -4 }, { -10553, 10, -4 }, { -337, 10, -4 }, { -3561, 10, -4 }, { -1103, 10, -4 }, { -447, 10, -3 }, { 63, 10, -2 }, { -614, 10, -4 }, { 4589, 10, -4 }, { 5681, 10, -4 }, { -3084, 10, -4 }, { 271, 10, -4 }, { -4163, 10, -4 }, { 3521, 10, -4 }, { -316, 10, -3 }, { 1339, 10, -4 }, { -819, 10, -4 }, { 944, 10, -4 }, { -2013, 10, -4 }, { -9433, 10, -4 }, { 4041, 10, -4 }, { -621, 10, -4 }, { -8505, 10, -4 }, { 4968, 10, -4 }, { -1305, 10, -4 }, { 456, 10, -4 }, { -14158, 10, -4 }, { 14795, 10, -4 }, { 10152, 10, -4 }, { -13844, 10, -4 }, { -3689, 10, -4 }, { 4494, 10, -4 }, { 538, 10, -4 }, { -3325, 10, -4 }, { -5858, 10, -4 }, { -4561, 10, -4 }, { -15126, 10, -4 }, { 8987, 10, -4 }, { 1551, 10, -4 }, { -1084, 10, -3 }, { -13453, 10, -4 }, { 10616, 10, -4 }, { -6784, 10, -4 }, { -124, 10, -3 }, { 10519, 10, -4 }, { 7641, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C585E700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789739, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60995, 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 { "10076449 9 18334295366349368973", "10119406 146 18260835891139803259", "10162869 55 18113901568324648484", "106641 1 17561079207763982408", "12498461 61 18412257333755208266", "12643181 29 18333732437617641691", "14279260 333 18343301462462257247", "15183329 4 18333726931975723235", "15849732 13 17458065976010163373", "16067689 302 18271247127825030839", "16628084 112 18189046500234002163", "1818759 1 18131355198006443532", "19841028 212 18337952264972884434", "20721686 56 18336552633862507763", "21130935 74 18056762031898357442", "21267235 1 18410856582022312177", "232437 2 18410856547709695782", "23524908 199 12685082663067361144", "23559900 14 18269269226264696033", "306946 40 14490478634309278948", "335352 9 18335704961361417901", "3383291 50 18412263943667808859", "444769 64 18412549834276821787", "54039377 194 18411138070115728271", "5758199 1 10519988162689089149", "59682541 35 17561078103772582580", "6138700 20 18410293610614828565", "67123 10 18413108360086808836", "9953998 17 14764624227221639997", "9962374 69 18409444821565796956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5994, 10, -1 }, { 3486, 10, -2 }, { 269, 10, -2 }, { 83, 10, -2 }, { 315, 10, -1 }, { 62, 10, -2 }, { 2, 10, -2 }, { 1556, 10, -2 }, { 71, 10, -2 }, { -23, 10, -1 }, { 0, 10, 0 }, { 18, 10, -2 }, { 3, 10, -2 }, { -101, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1249268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 31, 67, 69, 53, 60, 58, 86, 63, 64, 43, 29, 90, 59, 68, 12, 88, 10, 45, 91, 57, 89, 17, 48, 8, 75, 79, 27, 46, 94, 85, 13, 71, 87, 73, 80, 56, 7, 55, 83, 74, 26, 42, 38, 62, 76, 21, 6, 81, 82, 36, 32, 77, 61, 70, 78, 66, 20, 23, 51, 92, 16, 50, 72, 93, 2, 25, 34, 41, 11, 54, 84, 18, 28, 47, 39, 65, 15, 5, 40, 1, 22, 49, 24, 44, 37, 3, 35, 9, 19, 52, 33, 14, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.49", "11 0.29", "12 0.06", "13 0.72", "14 0.08", "15 0.08", "16 0.64", "17 0.09", "18 0.42", "19 -0.15", "2 -0.37", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.66", "24 0.3", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.18", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.4", "41 0.06", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.57", "51 0.5", "6 -0.65", "7 -0.57", "8 -0.66", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 104, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 6 7 23 anion", "5 2 8 11 13 16 rings", "6 14 15 17 19 21 22 rings", "6 20 25 26 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }