PC-Compounds ::= { { id { id cid 3951115 }, 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 }, element { s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 12, 17, 14, 20, 16, 33, 30, 55, 30, 34, 35, 34, 12, 18, 11, 12, 13, 11, 15, 19, 36, 30, 37, 38, 16, 21, 16, 39, 18, 23, 24, 21, 40, 22, 41, 42, 43, 25, 26, 27, 44, 28, 45, 31, 46, 32, 47, 28, 48, 49, 31, 32, 34, 50, 51, 52, 53, 54, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 13, right 11, rtop 10, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 57697, 10, -4 }, { -27213, 10, -4 }, { -13836, 10, -4 }, { 16552, 10, -4 }, { 27521, 10, -4 }, { -87528, 10, -4 }, { -96988, 10, -4 }, { 57542, 10, -4 }, { 35689, 10, -4 }, { 14096, 10, -4 }, { 28726, 10, -4 }, { 49818, 10, -4 }, { 27333, 10, -4 }, { -13662, 10, -4 }, { 6932, 10, -4 }, { -6948, 10, -4 }, { 72952, 10, -4 }, { 70842, 10, -4 }, { 7382, 10, -4 }, { -33971, 10, -4 }, { -6497, 10, -4 }, { -4785, 10, -3 }, { 85857, 10, -4 }, { 82063, 10, -4 }, { -58328, 10, -4 }, { -50274, 10, -4 }, { 96788, 10, -4 }, { 94938, 10, -4 }, { -73655, 10, -4 }, { 24164, 10, -4 }, { -7123, 10, -3 }, { -63176, 10, -4 }, { -18351, 10, -4 }, { -87109, 10, -4 }, { -100278, 10, -4 }, { 34039, 10, -4 }, { 32882, 10, -4 }, { 17948, 10, -4 }, { 12095, 10, -4 }, { 12844, 10, -4 }, { -289, 10, -2 }, { -34409, 10, -4 }, { -11274, 10, -4 }, { 87377, 10, -4 }, { 80734, 10, -4 }, { -56559, 10, -4 }, { -42182, 10, -4 }, { 106862, 10, -4 }, { 103559, 10, -4 }, { -79249, 10, -4 }, { -64589, 10, -4 }, { -25222, 10, -4 }, { -9856, 10, -4 }, { -23678, 10, -4 }, { 14188, 10, -4 }, { -104064, 10, -4 }, { -107331, 10, -4 }, { -98978, 10, -4 } }, y { { -15684, 10, -4 }, { 15134, 10, -4 }, { 1691, 10, -4 }, { -318, 10, -2 }, { -23456, 10, -4 }, { -18545, 10, -4 }, { 1694, 10, -4 }, { 10105, 10, -4 }, { -369, 10, -4 }, { 11178, 10, -4 }, { 9802, 10, -4 }, { -503, 10, -4 }, { -11134, 10, -4 }, { 13789, 10, -4 }, { 574, 10, -3 }, { 7046, 10, -4 }, { -7657, 10, -4 }, { 6164, 10, -4 }, { 17921, 10, -4 }, { 15859, 10, -4 }, { 19228, 10, -4 }, { 10384, 10, -4 }, { -1319, 10, -3 }, { 14726, 10, -4 }, { 18881, 10, -4 }, { -3197, 10, -4 }, { -4495, 10, -4 }, { 9285, 10, -4 }, { 212, 10, -4 }, { -2253, 10, -3 }, { 13794, 10, -4 }, { -8283, 10, -4 }, { -11763, 10, -4 }, { -5086, 10, -4 }, { -24943, 10, -4 }, { 17809, 10, -4 }, { -15104, 10, -4 }, { -7211, 10, -4 }, { 489, 10, -4 }, { 22268, 10, -4 }, { 10012, 10, -4 }, { 26309, 10, -4 }, { 24807, 10, -4 }, { -2394, 10, -3 }, { 25507, 10, -4 }, { 29475, 10, -4 }, { -9919, 10, -4 }, { -8572, 10, -4 }, { 15893, 10, -4 }, { 20584, 10, -4 }, { -18921, 10, -4 }, { -12647, 10, -4 }, { -18538, 10, -4 }, { -14573, 10, -4 }, { -39272, 10, -4 }, { -2391, 10, -3 }, { -20673, 10, -4 }, { -35568, 10, -4 } }, z { { -3005, 10, -4 }, { 4542, 10, -4 }, { 24863, 10, -4 }, { -7154, 10, -4 }, { 10938, 10, -4 }, { -4289, 10, -4 }, { 1253, 10, -4 }, { -2597, 10, -4 }, { -3139, 10, -4 }, { 3278, 10, -4 }, { 279, 10, -3 }, { -2896, 10, -4 }, { -10195, 10, -4 }, { 4202, 10, -4 }, { 13939, 10, -4 }, { 14401, 10, -4 }, { -2621, 10, -4 }, { -2435, 10, -4 }, { -6921, 10, -4 }, { -7997, 10, -4 }, { -6459, 10, -4 }, { -6404, 10, -4 }, { -2493, 10, -4 }, { -211, 10, -3 }, { -2854, 10, -4 }, { -8461, 10, -4 }, { -2171, 10, -4 }, { -1981, 10, -4 }, { -3418, 10, -4 }, { -773, 10, -4 }, { -1361, 10, -4 }, { -6968, 10, -4 }, { 23444, 10, -4 }, { -1863, 10, -4 }, { -3085, 10, -4 }, { 7908, 10, -4 }, { -18782, 10, -4 }, { -14228, 10, -4 }, { 21945, 10, -4 }, { -15259, 10, -4 }, { -15796, 10, -4 }, { -11309, 10, -4 }, { -14457, 10, -4 }, { -264, 10, -3 }, { -1959, 10, -4 }, { -1202, 10, -4 }, { -11195, 10, -4 }, { -2068, 10, -4 }, { -1731, 10, -4 }, { 1415, 10, -4 }, { -866, 10, -3 }, { 14968, 10, -4 }, { 22116, 10, -4 }, { 3257, 10, -3 }, { -1254, 10, -4 }, { 7127, 10, -4 }, { -10275, 10, -4 }, { -5306, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003C4A0B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1147609, 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 { 55959, 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 18130790066056927561", "10299344 5 18273214192332837093", "10674148 151 18412265026489859697", "12013929 94 18413108390320034351", "12082328 90 18341891849125581677", "12202916 173 18186525393180693890", "12539745 222 17632863010738269641", "13540713 4 16952553517386180297", "13811026 1 18260833696310729378", "14117953 113 16515692122244390318", "14150022 121 10663830667560084771", "15183329 4 17749106677701327065", "15297060 5 16630520739344886503", "15347591 1 18047466734009651548", "15444296 7 18412828018511928143", "15890870 6 18343300371024034895", "18335252 98 18060139825833658334", "19841028 212 18200032820693228686", "20105231 36 17203888565354336543", "21049683 271 18342736321385055160", "21792938 703 18113906009215344363", "21895431 317 17823689769378619858", "232437 2 18412263943145023661", "23569917 315 18200881648418669502", "23576562 1 15647629985395425631", "23729398 52 17987512800242223560", "249057 3 16226054405241913372", "335352 9 17167866370238565996", "3552219 110 16773800307289540296", "395649 100 17895197744476701099", "4366758 6 16370444445143816618", "4461854 278 17346598603635650415", "45266715 3 17676489393970600658", "5028188 123 9727335971271610496", "54039377 194 18413107290924548749", "57527452 28 18060140946345511798", "6004065 56 18410575098139474112", "636775 8 17968379044341873651", "6691757 9 15864365609435204160", "67123 10 18410573989747521276", "9663363 56 15554446285032309465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68394, 10, -2 }, { 3405, 10, -2 }, { 243, 10, -2 }, { 123, 10, -2 }, { 1448, 10, -2 }, { 119, 10, -2 }, { 82, 10, -2 }, { 908, 10, -2 }, { -765, 10, -2 }, { 131, 10, -2 }, { -28, 10, -2 }, { 67, 10, -2 }, { 17, 10, -2 }, { -2, 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 { 1476791, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3775, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 78, 66, 18, 35, 71, 41, 34, 80, 67, 10, 74, 86, 16, 3, 79, 13, 68, 87, 65, 76, 57, 51, 26, 45, 77, 70, 27, 62, 58, 69, 85, 42, 11, 56, 49, 33, 54, 6, 63, 32, 25, 21, 75, 72, 5, 83, 52, 47, 37, 20, 38, 14, 7, 73, 59, 30, 40, 28, 53, 31, 50, 12, 55, 81, 36, 46, 84, 39, 60, 64, 19, 29, 23, 8, 48, 24, 4, 2, 17, 9, 15, 22, 43, 44, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 0.03", "11 -0.18", "12 0.33", "13 0.2", "14 0.08", "15 -0.15", "16 0.08", "17 0.04", "18 0.23", "19 -0.15", "2 -0.36", "20 0.42", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.36", "30 0.66", "31 -0.15", "32 -0.15", "33 0.28", "34 0.63", "35 0.28", "36 0.15", "39 0.15", "4 -0.65", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.5", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.09" } }, { 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 { 1, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "3 4 5 30 anion", "5 1 8 12 17 18 rings", "6 10 14 15 16 19 21 rings", "6 17 18 23 24 27 28 rings", "6 22 25 26 29 31 32 rings" } } }, count { heavy-atom 35, 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 } } }