PC-Compounds ::= { { id { id cid 44364423 }, 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, 64, 65, 66, 67, 68 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 57, 21, 28, 15, 60, 15, 8, 10, 41, 27, 32, 33, 32, 36, 9, 15, 38, 13, 39, 40, 11, 16, 12, 17, 14, 42, 18, 19, 25, 26, 20, 43, 22, 44, 23, 45, 24, 46, 22, 47, 23, 24, 48, 49, 50, 29, 51, 30, 52, 28, 53, 54, 55, 56, 31, 58, 31, 59, 61, 34, 62, 63, 64, 35, 65, 37, 66, 37, 67, 68 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 42, 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, 64, 65, 66, 67, 68 }, conformers { { x { { 9867, 10, -4 }, { -37468, 10, -4 }, { 13117, 10, -4 }, { 8663, 10, -4 }, { 22825, 10, -4 }, { -50177, 10, -4 }, { -48783, 10, -4 }, { 21866, 10, -4 }, { 14962, 10, -4 }, { 32794, 10, -4 }, { 33167, 10, -4 }, { 22858, 10, -4 }, { 978, 10, -4 }, { 2649, 10, -3 }, { 13897, 10, -4 }, { 4254, 10, -3 }, { 43287, 10, -4 }, { -1091, 10, -4 }, { -9873, 10, -4 }, { 5266, 10, -3 }, { -24863, 10, -4 }, { 53033, 10, -4 }, { -1401, 10, -3 }, { -22794, 10, -4 }, { 34722, 10, -4 }, { 21579, 10, -4 }, { -56957, 10, -4 }, { -46852, 10, -4 }, { 38043, 10, -4 }, { 24901, 10, -4 }, { 33132, 10, -4 }, { -46215, 10, -4 }, { -47538, 10, -4 }, { -39841, 10, -4 }, { -35847, 10, -4 }, { -44756, 10, -4 }, { -38315, 10, -4 }, { 31697, 10, -4 }, { 145, 10, -2 }, { 2079, 10, -3 }, { 15062, 10, -4 }, { 21476, 10, -4 }, { 42784, 10, -4 }, { 43721, 10, -4 }, { 7248, 10, -4 }, { -8461, 10, -4 }, { 60247, 10, -4 }, { 6091, 10, -3 }, { -15565, 10, -4 }, { -30985, 10, -4 }, { 38593, 10, -4 }, { 1508, 10, -3 }, { -6446, 10, -3 }, { -62476, 10, -4 }, { -4193, 10, -3 }, { -52055, 10, -4 }, { 3631, 10, -4 }, { 44446, 10, -4 }, { 21061, 10, -4 }, { 7919, 10, -4 }, { 35712, 10, -4 }, { -51079, 10, -4 }, { -52793, 10, -4 }, { -36792, 10, -4 }, { -37716, 10, -4 }, { -30818, 10, -4 }, { -46911, 10, -4 }, { -3529, 10, -3 } }, y { { 7001, 10, -4 }, { -21627, 10, -4 }, { -26481, 10, -4 }, { -5911, 10, -4 }, { -10599, 10, -4 }, { 3426, 10, -4 }, { 13904, 10, -4 }, { -21601, 10, -4 }, { -33567, 10, -4 }, { -9535, 10, -4 }, { 1313, 10, -4 }, { 1211, 10, -3 }, { -30385, 10, -4 }, { 23508, 10, -4 }, { -16917, 10, -4 }, { -19482, 10, -4 }, { 2217, 10, -4 }, { -25499, 10, -4 }, { -32327, 10, -4 }, { -1858, 10, -3 }, { -24504, 10, -4 }, { -7731, 10, -4 }, { -22559, 10, -4 }, { -29388, 10, -4 }, { 33867, 10, -4 }, { 23583, 10, -4 }, { -7986, 10, -4 }, { -17425, 10, -4 }, { 44301, 10, -4 }, { 34017, 10, -4 }, { 44377, 10, -4 }, { 14277, 10, -4 }, { 3524, 10, -4 }, { 248, 10, -2 }, { 35638, 10, -4 }, { 24616, 10, -4 }, { 35622, 10, -4 }, { -24306, 10, -4 }, { -42008, 10, -4 }, { -37281, 10, -4 }, { -4123, 10, -4 }, { 16304, 10, -4 }, { -28171, 10, -4 }, { 10593, 10, -4 }, { -24003, 10, -4 }, { -36291, 10, -4 }, { -26325, 10, -4 }, { -7031, 10, -4 }, { -18756, 10, -4 }, { -31352, 10, -4 }, { 33953, 10, -4 }, { 15763, 10, -4 }, { -492, 10, -3 }, { -13361, 10, -4 }, { -12253, 10, -4 }, { -26247, 10, -4 }, { 14467, 10, -4 }, { 52371, 10, -4 }, { 34089, 10, -4 }, { -23448, 10, -4 }, { 52505, 10, -4 }, { -5701, 10, -4 }, { 1177, 10, -3 }, { 4084, 10, -4 }, { 25252, 10, -4 }, { 44086, 10, -4 }, { 2411, 10, -3 }, { 43961, 10, -4 } }, z { { 9169, 10, -4 }, { 9927, 10, -4 }, { -36033, 10, -4 }, { -2756, 10, -3 }, { -5, 10, -1 }, { 12021, 10, -4 }, { -918, 10, -3 }, { -14388, 10, -4 }, { -775, 10, -3 }, { 4522, 10, -4 }, { 1328, 10, -3 }, { 12647, 10, -4 }, { -3031, 10, -4 }, { 3213, 10, -4 }, { -26407, 10, -4 }, { 5321, 10, -4 }, { 22837, 10, -4 }, { 987, 10, -3 }, { -11577, 10, -4 }, { 14879, 10, -4 }, { 5678, 10, -4 }, { 23637, 10, -4 }, { 14226, 10, -4 }, { -7222, 10, -4 }, { 7628, 10, -4 }, { -9841, 10, -4 }, { 6325, 10, -4 }, { 31, 10, -4 }, { -1012, 10, -4 }, { -18482, 10, -4 }, { -14066, 10, -4 }, { 4086, 10, -4 }, { 26417, 10, -4 }, { 10461, 10, -4 }, { 272, 10, -3 }, { -1638, 10, -3 }, { -10963, 10, -4 }, { -18412, 10, -4 }, { -1476, 10, -3 }, { 767, 10, -4 }, { -4657, 10, -4 }, { 22702, 10, -4 }, { -1165, 10, -4 }, { 29748, 10, -4 }, { 16672, 10, -4 }, { -21593, 10, -4 }, { 15515, 10, -4 }, { 31082, 10, -4 }, { 24284, 10, -4 }, { -14076, 10, -4 }, { 17779, 10, -4 }, { -13585, 10, -4 }, { -1063, 10, -4 }, { 14136, 10, -4 }, { -8298, 10, -4 }, { -3874, 10, -4 }, { 9143, 10, -4 }, { 2427, 10, -4 }, { -28642, 10, -4 }, { -43779, 10, -4 }, { -20792, 10, -4 }, { 31161, 10, -4 }, { 31359, 10, -4 }, { 28488, 10, -4 }, { 21071, 10, -4 }, { 7333, 10, -4 }, { -27001, 10, -4 }, { -17192, 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 "02A4F28700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1328854, 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 { 71117, 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 18119519947560648337", "10842077 115 18335973174176425333", "11421498 54 17686334682893517104", "12107698 1 18261666060376848907", "12422481 6 18057022650239975202", "13165054 301 17406226352504412688", "13947947 63 17767382945089861328", "14251764 38 18411420609579644529", "144659 178 18268435620452076112", "14466204 15 18263357010434084970", "14675019 173 18336264562311467410", "15274700 34 18113625599849724613", "15320291 9 18408886235315654749", "15444296 121 18260548927089133810", "15975801 100 17749404658269583748", "16112460 7 18261379058141166168", "20764821 26 18340496629231175213", "22440779 20 14999064149500624296", "24941158 1 16701471056363853140", "46939830 39 17970076547975560020", "4918855 1 17968383441860838684", "5081480 168 17200814202194756463", "508706 21 18335989653996847843", "5309563 4 11274343870337265813", "550186 83 17897436199673614408", "6176135 31 18412830157996595049", "6371009 1 18340192051720337731", "6608658 132 17551504870271799127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72302, 10, -2 }, { 1237, 10, -2 }, { 638, 10, -2 }, { 257, 10, -2 }, { 906, 10, -2 }, { 475, 10, -2 }, { 109, 10, -2 }, { 525, 10, -2 }, { -609, 10, -2 }, { -173, 10, -2 }, { 269, 10, -2 }, { -126, 10, -2 }, { -85, 10, -2 }, { -21, 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 { 1558913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 394, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 7, 118, 45, 39, 64, 160, 38, 111, 151, 68, 137, 116, 168, 72, 8, 41, 164, 55, 70, 83, 155, 166, 124, 32, 66, 126, 73, 99, 86, 71, 48, 20, 122, 31, 87, 148, 27, 167, 91, 130, 102, 152, 161, 107, 98, 57, 53, 149, 158, 63, 81, 157, 95, 93, 162, 40, 78, 108, 28, 174, 21, 65, 30, 120, 94, 113, 165, 67, 51, 43, 173, 169, 85, 89, 119, 77, 13, 26, 82, 12, 36, 34, 129, 163, 60, 96, 23, 156, 110, 25, 146, 37, 171, 115, 35, 132, 29, 9, 131, 117, 97, 75, 136, 2, 142, 69, 54, 145, 103, 61, 135, 159, 59, 101, 175, 138, 33, 22, 121, 154, 4, 114, 144, 123, 150, 74, 76, 105, 18, 106, 109, 143, 47, 44, 56, 88, 24, 52, 170, 172, 79, 80, 141, 15, 50, 127, 134, 133, 42, 140, 153, 16, 46, 139, 19, 10, 147, 92, 11, 100, 84, 5, 90, 6, 125, 128, 112, 3, 62, 49, 58, 14, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.68", "10 0.1", "11 -0.14", "12 0.57", "13 -0.14", "14 -0.14", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.37", "28 0.28", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.41", "33 0.37", "34 -0.15", "35 -0.15", "36 0.16", "37 -0.15", "4 -0.57", "41 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.84", "60 0.5", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.62", "8 0.43", "9 0.14" } }, { 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 { 12, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 7 acceptor", "3 3 4 15 anion", "6 10 11 16 17 20 22 rings", "6 13 18 19 21 23 24 rings", "6 14 25 26 29 30 31 rings", "6 7 32 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }