PC-Compounds ::= { { id { id cid 54601241 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27 }, aid2 { 8, 9, 10, 18, 13, 41, 14, 23, 18, 23, 27, 53, 9, 12, 13, 10, 28, 11, 29, 14, 16, 30, 15, 31, 32, 33, 34, 17, 35, 19, 36, 37, 18, 21, 20, 38, 39, 20, 40, 22, 42, 43, 44, 45, 46, 24, 25, 26, 47, 48, 49, 27, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 11, bottom 17, below 35, parity any, type tetrahedral }, planar { left 19, ltop 15, lbottom 40, right 20, rtop 22, rbottom 17, parity opposite, type planar }, planar { left 24, ltop 23, lbottom 25, right 26, rtop 50, rbottom 27, 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, 52, 53 }, conformers { { x { { -33459, 10, -4 }, { -4435, 10, -4 }, { -46514, 10, -4 }, { 16176, 10, -4 }, { 4275, 10, -4 }, { 33682, 10, -4 }, { 38398, 10, -4 }, { -34774, 10, -4 }, { -25649, 10, -4 }, { -10682, 10, -4 }, { -5496, 10, -4 }, { -29906, 10, -4 }, { -48071, 10, -4 }, { 6894, 10, -4 }, { -28733, 10, -4 }, { -1952, 10, -4 }, { 3603, 10, -4 }, { -21, 10, -3 }, { -18391, 10, -4 }, { -5023, 10, -4 }, { -833, 10, -4 }, { 2152, 10, -4 }, { 2933, 10, -3 }, { 3776, 10, -3 }, { 51747, 10, -4 }, { 32027, 10, -4 }, { 38086, 10, -4 }, { -28878, 10, -4 }, { -7233, 10, -4 }, { -13299, 10, -4 }, { -36787, 10, -4 }, { -20387, 10, -4 }, { -55091, 10, -4 }, { -52556, 10, -4 }, { 1162, 10, -3 }, { -3843, 10, -3 }, { -26492, 10, -4 }, { 12854, 10, -4 }, { -1444, 10, -4 }, { -22461, 10, -4 }, { -55349, 10, -4 }, { -2364, 10, -4 }, { 1612, 10, -4 }, { 11351, 10, -4 }, { -3909, 10, -4 }, { 4679, 10, -4 }, { 58141, 10, -4 }, { 56276, 10, -4 }, { 5178, 10, -3 }, { 21903, 10, -4 }, { 31858, 10, -4 }, { 48256, 10, -4 }, { 41997, 10, -4 } }, y { { 3551, 10, -4 }, { 14283, 10, -4 }, { -5014, 10, -4 }, { 1664, 10, -4 }, { 35443, 10, -4 }, { 4629, 10, -4 }, { -30125, 10, -4 }, { -5086, 10, -4 }, { 7221, 10, -4 }, { 654, 10, -3 }, { 12393, 10, -4 }, { -19235, 10, -4 }, { -3679, 10, -4 }, { 5157, 10, -4 }, { -24409, 10, -4 }, { 26195, 10, -4 }, { -7293, 10, -4 }, { 26375, 10, -4 }, { -17111, 10, -4 }, { -17673, 10, -4 }, { 37255, 10, -4 }, { -27595, 10, -4 }, { 1805, 10, -4 }, { -2109, 10, -4 }, { 3253, 10, -4 }, { -10507, 10, -4 }, { -15926, 10, -4 }, { 16059, 10, -4 }, { -3661, 10, -4 }, { 12923, 10, -4 }, { -26017, 10, -4 }, { -20504, 10, -4 }, { -11308, 10, -4 }, { 6128, 10, -4 }, { 12346, 10, -4 }, { -23386, 10, -4 }, { -35137, 10, -4 }, { -12103, 10, -4 }, { -3843, 10, -4 }, { -9644, 10, -4 }, { -4101, 10, -4 }, { 36898, 10, -4 }, { 46866, 10, -4 }, { -3105, 10, -3 }, { -36498, 10, -4 }, { -23172, 10, -4 }, { -1846, 10, -4 }, { 22, 10, -2 }, { 13954, 10, -4 }, { -14098, 10, -4 }, { -13127, 10, -4 }, { -12442, 10, -4 }, { -33433, 10, -4 } }, z { { -5899, 10, -4 }, { 14229, 10, -4 }, { 26068, 10, -4 }, { -53, 10, -2 }, { 16389, 10, -4 }, { -19959, 10, -4 }, { 23317, 10, -4 }, { 5392, 10, -4 }, { 5531, 10, -4 }, { 3711, 10, -4 }, { -9528, 10, -4 }, { 3673, 10, -4 }, { 12018, 10, -4 }, { -15556, 10, -4 }, { -10765, 10, -4 }, { -4999, 10, -4 }, { -24183, 10, -4 }, { 9617, 10, -4 }, { -1883, 10, -3 }, { -17318, 10, -4 }, { -12396, 10, -4 }, { -8602, 10, -4 }, { -8887, 10, -4 }, { 2817, 10, -4 }, { 361, 10, -3 }, { 11638, 10, -4 }, { 2421, 10, -3 }, { 10903, 10, -4 }, { 527, 10, -3 }, { -17203, 10, -4 }, { 8897, 10, -4 }, { 8945, 10, -4 }, { 8481, 10, -4 }, { 10057, 10, -4 }, { -22408, 10, -4 }, { -15793, 10, -4 }, { -10674, 10, -4 }, { -27591, 10, -4 }, { -3331, 10, -3 }, { -25636, 10, -4 }, { 30024, 10, -4 }, { -23131, 10, -4 }, { -8003, 10, -4 }, { -13429, 10, -4 }, { -6675, 10, -4 }, { 1035, 10, -4 }, { -3667, 10, -4 }, { 13488, 10, -4 }, { 1264, 10, -4 }, { 10143, 10, -4 }, { 32768, 10, -4 }, { 26068, 10, -4 }, { 31723, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341261900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634328, 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 { 45673, 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 { "1100329 8 18058180590154056677", "11578080 2 17972847479885498092", "11595378 159 18339350891139307186", "12422481 6 18052549768154765977", "12553582 1 18411708694205023303", "12633257 1 17703214174886478906", "12788726 201 18337677412603057304", "13004483 165 18115858625005377657", "13140716 1 17985844846134922179", "13383661 66 15295290358830515522", "133893 2 17907561872446697077", "13583140 156 18186514440612993477", "14022347 108 18269860694910920726", "14787075 74 18264770051059872728", "14955137 171 18056788574321492971", "15295992 7 15554439687704099318", "15375462 189 18334015029332912606", "15475509 35 17679321894995368643", "15848702 151 15647061494781457931", "16945 1 17846787307898181861", "17980427 23 17489308658885023325", "20600515 1 17917725633422049860", "20775438 99 12545246988420135753", "21033648 29 16486977331580291962", "21069387 34 16298967375843600436", "21475661 188 15554449574033097546", "229495 10 17604141622940133566", "23419403 2 16192767845582313997", "23558518 356 17191223029122049865", "23598288 3 18118952599513412008", "2748010 2 17911547319209480477", "35225 105 18129362827303032138", "392239 28 18267561663948647096", "484985 159 16157908667169594066", "90316 7 18341601603645765108", "9981440 41 17051576312156734016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51456, 10, -2 }, { 793, 10, -2 }, { 362, 10, -2 }, { 244, 10, -2 }, { 221, 10, -2 }, { 207, 10, -2 }, { 45, 10, -2 }, { -426, 10, -2 }, { 52, 10, -1 }, { 27, 10, -2 }, { 19, 10, -2 }, { 44, 10, -2 }, { -88, 10, -2 }, { -177, 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 { 1071452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2915, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 21, 23, 4, 26, 124, 103, 133, 84, 89, 13, 116, 27, 128, 35, 80, 47, 31, 131, 130, 69, 94, 11, 148, 51, 96, 72, 61, 121, 7, 42, 119, 70, 52, 39, 129, 74, 63, 90, 77, 118, 28, 6, 58, 59, 142, 40, 134, 9, 68, 24, 138, 3, 149, 16, 125, 78, 22, 85, 139, 25, 14, 120, 95, 104, 32, 137, 38, 18, 135, 114, 41, 15, 147, 50, 99, 127, 93, 88, 48, 71, 141, 76, 57, 56, 126, 44, 30, 97, 62, 111, 34, 123, 46, 75, 43, 144, 19, 113, 60, 36, 100, 112, 54, 140, 65, 29, 45, 92, 55, 5, 37, 132, 20, 145, 107, 12, 105, 108, 146, 87, 66, 10, 109, 91, 64, 82, 110, 17, 83, 150, 106, 53, 2, 67, 136, 33, 98, 73, 8, 115, 122, 79, 49, 101, 86, 102, 81, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.3", "10 0.38", "11 0.14", "12 0.09", "13 0.38", "14 0.28", "15 0.14", "16 -0.12", "17 0.14", "18 0.71", "19 -0.29", "2 -0.43", "20 -0.28", "21 -0.3", "22 0.14", "23 0.71", "24 -0.12", "25 0.14", "26 -0.29", "27 0.42", "28 0.1", "3 -0.68", "4 -0.43", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "5 -0.57", "50 0.15", "53 0.4", "6 -0.57", "7 -0.68", "8 -0.04", "9 -0.05" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "5 2 10 11 16 18 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }