PC-Compounds ::= { { id { id cid 52518010 }, 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 { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 9, 20, 6, 9, 10, 8, 21, 11, 20, 38, 7, 8, 29, 12, 13, 14, 11, 30, 31, 32, 33, 34, 15, 35, 16, 36, 19, 37, 17, 39, 17, 40, 41, 20, 22, 42, 43, 23, 44, 23, 45, 24, 25, 46, 26, 47, 27, 48, 28, 49, 28, 50, 51 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 29, parity clockwise, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 6006, 10, -4 }, { 28822, 10, -4 }, { -13829, 10, -4 }, { -45445, 10, -4 }, { 20716, 10, -4 }, { -22013, 10, -4 }, { -21714, 10, -4 }, { -36149, 10, -4 }, { -161, 10, -4 }, { -20911, 10, -4 }, { 6914, 10, -4 }, { -23283, 10, -4 }, { -19871, 10, -4 }, { -38814, 10, -4 }, { -23011, 10, -4 }, { -19598, 10, -4 }, { -21169, 10, -4 }, { 44334, 10, -4 }, { -51859, 10, -4 }, { 307, 10, -2 }, { -58012, 10, -4 }, { 5074, 10, -3 }, { -617, 10, -2 }, { 58922, 10, -4 }, { 48492, 10, -4 }, { 64857, 10, -4 }, { 54426, 10, -4 }, { 62609, 10, -4 }, { -1741, 10, -3 }, { -255, 10, -2 }, { -14245, 10, -4 }, { -28591, 10, -4 }, { 2387, 10, -4 }, { 6422, 10, -4 }, { -2474, 10, -3 }, { -18481, 10, -4 }, { -31063, 10, -4 }, { 23098, 10, -4 }, { -24235, 10, -4 }, { -18135, 10, -4 }, { -20951, 10, -4 }, { 43838, 10, -4 }, { 50699, 10, -4 }, { -5435, 10, -3 }, { -65311, 10, -4 }, { -71934, 10, -4 }, { 60737, 10, -4 }, { 42117, 10, -4 }, { 71224, 10, -4 }, { 52671, 10, -4 }, { 67227, 10, -4 } }, y { { 6155, 10, -4 }, { 4036, 10, -4 }, { 9408, 10, -4 }, { 864, 10, -4 }, { 21943, 10, -4 }, { 917, 10, -4 }, { -13674, 10, -4 }, { 6313, 10, -4 }, { 11381, 10, -4 }, { 1571, 10, -3 }, { 20539, 10, -4 }, { -23702, 10, -4 }, { -17051, 10, -4 }, { 16332, 10, -4 }, { -3711, 10, -3 }, { -30458, 10, -4 }, { -40487, 10, -4 }, { 17179, 10, -4 }, { 21065, 10, -4 }, { 13458, 10, -4 }, { 5716, 10, -4 }, { 6162, 10, -4 }, { 1571, 10, -3 }, { -3209, 10, -4 }, { 533, 10, -3 }, { -13413, 10, -4 }, { -4872, 10, -4 }, { -14244, 10, -4 }, { 1262, 10, -4 }, { 24971, 10, -4 }, { 18381, 10, -4 }, { 9264, 10, -4 }, { 30491, 10, -4 }, { 16288, 10, -4 }, { -21206, 10, -4 }, { -9701, 10, -4 }, { 20462, 10, -4 }, { 29364, 10, -4 }, { -44919, 10, -4 }, { -33097, 10, -4 }, { -50925, 10, -4 }, { 26287, 10, -4 }, { 19782, 10, -4 }, { 28917, 10, -4 }, { 1208, 10, -4 }, { 19248, 10, -4 }, { -2678, 10, -4 }, { 1256, 10, -3 }, { -20713, 10, -4 }, { -5525, 10, -4 }, { -22189, 10, -4 } }, z { { -7523, 10, -4 }, { 20341, 10, -4 }, { 4061, 10, -4 }, { 2432, 10, -4 }, { 797, 10, -3 }, { -4508, 10, -4 }, { -331, 10, -4 }, { -5731, 10, -4 }, { 18, 10, -2 }, { 15175, 10, -4 }, { 11632, 10, -4 }, { -9898, 10, -4 }, { 13076, 10, -4 }, { -14923, 10, -4 }, { -6057, 10, -4 }, { 16917, 10, -4 }, { 735, 10, -3 }, { 7184, 10, -4 }, { -15789, 10, -4 }, { 12688, 10, -4 }, { 1305, 10, -4 }, { -837, 10, -4 }, { -7555, 10, -4 }, { 5472, 10, -4 }, { -14578, 10, -4 }, { -1962, 10, -4 }, { -22011, 10, -4 }, { -15702, 10, -4 }, { -14487, 10, -4 }, { 1156, 10, -3 }, { 23383, 10, -4 }, { 19495, 10, -4 }, { 11413, 10, -4 }, { 21696, 10, -4 }, { -20374, 10, -4 }, { 20904, 10, -4 }, { -21288, 10, -4 }, { 1459, 10, -4 }, { -13505, 10, -4 }, { 27351, 10, -4 }, { 1034, 10, -3 }, { 1093, 10, -4 }, { 15739, 10, -4 }, { -22863, 10, -4 }, { 7947, 10, -4 }, { -8056, 10, -4 }, { 16173, 10, -4 }, { -19598, 10, -4 }, { 295, 10, -3 }, { -32709, 10, -4 }, { -21489, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03215C7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811181, 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 { 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 { "10254770 206 18049427159823741866", "10369192 42 13840274663052998146", "10391435 84 18342735235664755042", "107951 10 18113336410078022867", "11796584 16 18409728474475639410", "11991303 11 18040996254789865159", "12616971 3 16153695549481571704", "12643181 29 18410854348586557866", "13533116 47 16917343736771536664", "1361 87 18129685053341229342", "13782708 43 18270120257339331983", "13914758 101 16200156456811101089", "14251757 5 18333452057741163401", "14840074 17 15574717993170861126", "14856354 85 16443069395993079185", "15131766 46 14562819905671319286", "15183329 4 18340768148283990952", "15230672 131 18187639155594639898", "15361156 5 18201435930515715764", "15392192 29 17701286675832920572", "15510800 12 17775298127756036894", "15927050 60 18410002235612809627", "17857418 61 16200144387784466900", "19301679 30 17831300875716276811", "19958102 18 18336533997793110719", "20554085 129 18261393279051878733", "21279426 13 18341891900416567364", "21307412 95 18272379641912132166", "21315764 119 18115029602561120974", "21781051 124 18188221982861753251", "22440779 20 16953689321681968667", "22849339 104 18335142028709561655", "23559900 14 18201432618884868952", "23572383 38 18130783486794524034", "3298306 158 18410005511965448495", "3383291 50 18131350808545358447", "340366 18 18260831535309664364", "3729539 64 18267302028189812119", "4015057 19 17703500090759438937", "404807 14 15334935230158713756", "4058900 60 18043530500221530713", "4073 2 18340482391768101568", "44062 13 18336548317024307454", "497634 4 14851894693873548553", "508706 21 18337951319536675726", "513202 73 18043542818277919939", "5265222 85 18187933922930011716", "550186 7 17168418252119353085", "58260988 521 18188226355433866523", "59755656 520 18411411818224733861", "613672 6 17917999369579420892", "6695519 79 16908906329321400584", "70251023 43 17194297745075623079" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 1613, 10, -2 }, { 369, 10, -2 }, { 179, 10, -2 }, { 1667, 10, -2 }, { 435, 10, -2 }, { 12, 10, -2 }, { -266, 10, -2 }, { 675, 10, -2 }, { -402, 10, -2 }, { -64, 10, -2 }, { 102, 10, -2 }, { -7, 10, -2 }, { 264, 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 { 1173927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 28, 38, 53, 76, 86, 83, 40, 56, 18, 13, 63, 14, 19, 32, 9, 50, 77, 6, 25, 17, 89, 73, 31, 71, 60, 43, 57, 42, 12, 45, 62, 70, 44, 79, 46, 78, 7, 23, 3, 66, 85, 80, 36, 74, 81, 82, 52, 59, 72, 2, 48, 61, 41, 68, 4, 49, 75, 54, 22, 5, 35, 58, 24, 15, 65, 88, 27, 26, 67, 51, 84, 55, 21, 87, 64, 29, 20, 34, 16, 8, 69, 47, 33, 10, 39, 37, 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 { "43", "1 -0.57", "10 0.3", "11 0.36", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.2", "19 -0.15", "2 -0.57", "20 0.57", "21 0.16", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.66", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 0.59", "7 -0.14", "8 0.17", "9 0.57" } }, { 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 { 9, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "6 22 24 25 26 27 28 rings", "6 4 8 14 19 21 23 rings", "6 7 12 13 15 16 17 rings" } } }, count { heavy-atom 28, 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 2 } } }