PC-Compounds ::= { { id { id cid 46902968 }, 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 { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36 }, aid2 { 2, 3, 6, 12, 14, 28, 36, 11, 15, 13, 14, 17, 10, 22, 26, 10, 19, 14, 16, 37, 13, 38, 39, 40, 41, 18, 42, 43, 44, 45, 46, 19, 47, 48, 20, 21, 22, 23, 49, 24, 50, 51, 25, 52, 25, 53, 27, 28, 54, 55, 29, 30, 31, 32, 56, 33, 57, 35, 58, 34, 59, 34, 60, 61, 36, 62, 63 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 6, top 14, bottom 16, below 37, parity any, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 7925, 10, -4 }, { -4086, 10, -4 }, { 9989, 10, -4 }, { 36532, 10, -4 }, { 8643, 10, -4 }, { 9737, 10, -4 }, { 38614, 10, -4 }, { 34483, 10, -4 }, { 3749, 10, -3 }, { 32641, 10, -4 }, { 21642, 10, -4 }, { 21934, 10, -4 }, { 35298, 10, -4 }, { 32941, 10, -4 }, { 5539, 10, -4 }, { 1763, 10, -3 }, { 4859, 10, -3 }, { -9107, 10, -4 }, { 4237, 10, -3 }, { -13206, 10, -4 }, { -186, 10, -2 }, { 40546, 10, -4 }, { -268, 10, -2 }, { -32191, 10, -4 }, { -36292, 10, -4 }, { 30187, 10, -4 }, { -5039, 10, -3 }, { 15324, 10, -4 }, { -57483, 10, -4 }, { -56888, 10, -4 }, { 6674, 10, -4 }, { -71077, 10, -4 }, { -70479, 10, -4 }, { -77574, 10, -4 }, { -6145, 10, -4 }, { -4415, 10, -4 }, { 25063, 10, -4 }, { 2165, 10, -3 }, { 20111, 10, -4 }, { 35585, 10, -4 }, { 43172, 10, -4 }, { 11621, 10, -4 }, { 743, 10, -3 }, { 14554, 10, -4 }, { 26043, 10, -4 }, { 9292, 10, -4 }, { 55764, 10, -4 }, { 54335, 10, -4 }, { -5922, 10, -4 }, { -15538, 10, -4 }, { 429, 10, -2 }, { -29821, 10, -4 }, { -39459, 10, -4 }, { 33333, 10, -4 }, { 35522, 10, -4 }, { -52571, 10, -4 }, { -51506, 10, -4 }, { 925, 10, -3 }, { -76601, 10, -4 }, { -7554, 10, -3 }, { -88157, 10, -4 }, { -1548, 10, -3 }, { -11111, 10, -4 } }, y { { -28668, 10, -4 }, { -22354, 10, -4 }, { -42908, 10, -4 }, { -1482, 10, -3 }, { 5001, 10, -3 }, { -2479, 10, -3 }, { -17404, 10, -4 }, { 26572, 10, -4 }, { 10066, 10, -4 }, { 22406, 10, -4 }, { -30425, 10, -4 }, { -20138, 10, -4 }, { -2446, 10, -3 }, { -20243, 10, -4 }, { -11141, 10, -4 }, { -34728, 10, -4 }, { -6829, 10, -4 }, { -8711, 10, -4 }, { 6632, 10, -4 }, { 1765, 10, -4 }, { -16935, 10, -4 }, { 17041, 10, -4 }, { 4016, 10, -4 }, { -14684, 10, -4 }, { -421, 10, -3 }, { 39689, 10, -4 }, { -187, 10, -3 }, { 40631, 10, -4 }, { 6652, 10, -4 }, { -8132, 10, -4 }, { 338, 10, -2 }, { 8911, 10, -4 }, { -5875, 10, -4 }, { 2647, 10, -4 }, { 39334, 10, -4 }, { 49155, 10, -4 }, { -39543, 10, -4 }, { -22688, 10, -4 }, { -941, 10, -3 }, { -35236, 10, -4 }, { -22442, 10, -4 }, { -3686, 10, -4 }, { -9588, 10, -4 }, { -26297, 10, -4 }, { -39602, 10, -4 }, { -41824, 10, -4 }, { -9192, 10, -4 }, { -6398, 10, -4 }, { 8234, 10, -4 }, { -25108, 10, -4 }, { 18399, 10, -4 }, { 12226, 10, -4 }, { -21186, 10, -4 }, { 46777, 10, -4 }, { 42279, 10, -4 }, { 11616, 10, -4 }, { -14805, 10, -4 }, { 25811, 10, -4 }, { 15546, 10, -4 }, { -10751, 10, -4 }, { 4404, 10, -4 }, { 36506, 10, -4 }, { 56052, 10, -4 } }, z { { -12125, 10, -4 }, { -17269, 10, -4 }, { -14014, 10, -4 }, { 22017, 10, -4 }, { -4008, 10, -4 }, { 4515, 10, -4 }, { -935, 10, -4 }, { -332, 10, -3 }, { -16785, 10, -4 }, { -15954, 10, -4 }, { 11612, 10, -4 }, { -19236, 10, -4 }, { -13377, 10, -4 }, { 11529, 10, -4 }, { 8735, 10, -4 }, { 25716, 10, -4 }, { -2037, 10, -4 }, { 6391, 10, -4 }, { -4483, 10, -4 }, { -1857, 10, -4 }, { 1246, 10, -3 }, { 4271, 10, -4 }, { -4036, 10, -4 }, { 1028, 10, -3 }, { 2033, 10, -4 }, { 808, 10, -4 }, { -222, 10, -4 }, { 321, 10, -3 }, { 8241, 10, -4 }, { -10857, 10, -4 }, { 1144, 10, -3 }, { 607, 10, -3 }, { -13029, 10, -4 }, { -4566, 10, -4 }, { 9129, 10, -4 }, { -346, 10, -4 }, { 6622, 10, -4 }, { -29892, 10, -4 }, { -18318, 10, -4 }, { -11501, 10, -4 }, { -20727, 10, -4 }, { 3484, 10, -4 }, { 19411, 10, -4 }, { 31982, 10, -4 }, { 30765, 10, -4 }, { 25374, 10, -4 }, { -9971, 10, -4 }, { 7297, 10, -4 }, { -6674, 10, -4 }, { 18936, 10, -4 }, { 14732, 10, -4 }, { -10495, 10, -4 }, { 15094, 10, -4 }, { -6937, 10, -4 }, { 10023, 10, -4 }, { 16578, 10, -4 }, { -1755, 10, -3 }, { 18248, 10, -4 }, { 12658, 10, -4 }, { -2131, 10, -3 }, { -6258, 10, -4 }, { 13775, 10, -4 }, { -5273, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAEB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784188, 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 { 45694, 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 { "10439779 11 17910097351104058848", "10675989 125 18338801241993687968", "11170278 141 17401203370185465562", "12107698 1 18266743489532021558", "12788726 201 18047481023867122195", "1361 2 18271525385553815965", "14117953 113 18343306994079473836", "14681490 219 18411420588047376781", "14725015 67 18409161083362744360", "15082195 135 18198893889908000215", "15328829 1 17559979696326001137", "15351339 4 18335700516313717560", "15484559 13 18341899635900743862", "19315092 285 17024857174341982362", "21344244 78 17899109669372659794", "24771293 8 18201423801005410529", "24771750 20 18119259591270792461", "3298306 158 18192998337922749745", "394071 54 18341625797723921515", "5109719 28 18264498454544392689", "513532 50 17917437540369890780", "5265222 85 17469617659346066708", "57527306 92 18407757028736882374", "57527573 199 18194677306060772256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69633, 10, -2 }, { 1376, 10, -2 }, { 636, 10, -2 }, { 174, 10, -2 }, { 3022, 10, -2 }, { 743, 10, -2 }, { -17, 10, -2 }, { -37, 10, -2 }, { 244, 10, -2 }, { -724, 10, -2 }, { -46, 10, -2 }, { -109, 10, -2 }, { -158, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1495604, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 87, 3, 179, 169, 53, 146, 190, 184, 119, 76, 145, 102, 155, 137, 89, 196, 44, 138, 33, 118, 106, 55, 136, 92, 94, 26, 167, 80, 156, 198, 170, 25, 188, 126, 142, 160, 149, 14, 183, 34, 115, 127, 37, 208, 144, 141, 58, 107, 22, 91, 101, 78, 151, 48, 27, 63, 42, 147, 140, 13, 16, 64, 206, 192, 204, 40, 9, 110, 176, 47, 97, 154, 43, 100, 168, 24, 60, 207, 77, 20, 174, 123, 75, 185, 163, 164, 134, 12, 114, 152, 182, 56, 202, 90, 194, 88, 133, 105, 172, 181, 143, 180, 116, 84, 5, 122, 4, 49, 131, 19, 21, 117, 171, 175, 112, 54, 148, 173, 41, 201, 65, 71, 132, 103, 50, 30, 85, 158, 121, 113, 39, 45, 187, 82, 111, 98, 52, 109, 38, 162, 166, 10, 23, 68, 72, 7, 135, 73, 157, 186, 67, 128, 70, 74, 81, 200, 15, 51, 139, 191, 177, 104, 79, 36, 83, 178, 108, 161, 69, 86, 57, 2, 66, 95, 28, 153, 61, 199, 129, 11, 205, 96, 189, 29, 62, 124, 32, 125, 99, 165, 8, 195, 197, 193, 93, 17, 203, 31, 150, 130, 6, 120, 59, 18, 159, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.33", "10 -0.42", "11 0.42", "12 0.11", "13 0.3", "14 0.57", "15 0.5", "17 0.48", "18 -0.14", "19 0.05", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.3", "23 -0.15", "24 -0.15", "26 0.44", "28 -0.04", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.01", "4 -0.57", "49 0.15", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 0.31", "9 -0.23" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 5 28 31 35 36 rings", "5 8 9 10 19 22 rings", "6 18 20 21 23 24 25 rings", "6 27 29 30 32 33 34 rings", "7 1 6 7 11 12 13 14 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }