PC-Compound ::= { id { id cid 46861534 }, 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, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 28, 32, 19, 33, 13, 33, 10, 12, 13, 7, 11, 16, 9, 21, 33, 55, 20, 15, 34, 35, 13, 36, 37, 17, 18, 19, 24, 25, 38, 27, 28, 20, 26, 22, 39, 23, 40, 41, 42, 29, 22, 23, 43, 44, 47, 48, 49, 45, 46, 50, 30, 51, 32, 52, 53, 31, 54, 31, 56, 57, 58 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, 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 { { 10743, 10, -4 }, { -60948, 10, -4 }, { 2269, 10, -3 }, { -52924, 10, -4 }, { 12488, 10, -4 }, { 47757, 10, -4 }, { 58978, 10, -4 }, { -38679, 10, -4 }, { 65914, 10, -4 }, { 14223, 10, -4 }, { 37718, 10, -4 }, { -265, 10, -4 }, { 2382, 10, -3 }, { -84215, 10, -4 }, { 10781, 10, -4 }, { 47112, 10, -4 }, { -1739, 10, -4 }, { -11539, 10, -4 }, { -7424, 10, -3 }, { 58867, 10, -4 }, { -25761, 10, -4 }, { -14487, 10, -4 }, { -24286, 10, -4 }, { -82258, 10, -4 }, { -98539, 10, -4 }, { 37715, 10, -4 }, { 59, 10, -3 }, { 17099, 10, -4 }, { 6169, 10, -3 }, { 40648, 10, -4 }, { 52407, 10, -4 }, { -495, 10, -4 }, { -50867, 10, -4 }, { 8303, 10, -4 }, { 24524, 10, -4 }, { 41655, 10, -4 }, { 37797, 10, -4 }, { -82428, 10, -4 }, { 6806, 10, -4 }, { -11032, 10, -4 }, { -75869, 10, -4 }, { -75619, 10, -4 }, { -155, 10, -2 }, { -32547, 10, -4 }, { -100132, 10, -4 }, { -105721, 10, -4 }, { -89477, 10, -4 }, { -72235, 10, -4 }, { -83608, 10, -4 }, { -100812, 10, -4 }, { 28634, 10, -4 }, { -5646, 10, -4 }, { 2511, 10, -3 }, { 70789, 10, -4 }, { -39004, 10, -4 }, { 33643, 10, -4 }, { 5439, 10, -3 }, { -7345, 10, -4 } }, y { { -37531, 10, -4 }, { 12178, 10, -4 }, { 8225, 10, -4 }, { -76, 10, -2 }, { -11074, 10, -4 }, { 2468, 10, -4 }, { 3799, 10, -4 }, { 9675, 10, -4 }, { 13887, 10, -4 }, { -25935, 10, -4 }, { -8274, 10, -4 }, { -5905, 10, -4 }, { -2807, 10, -4 }, { 18139, 10, -4 }, { -31998, 10, -4 }, { 11659, 10, -4 }, { 6933, 10, -4 }, { -13568, 10, -4 }, { 7442, 10, -4 }, { 18881, 10, -4 }, { 4441, 10, -4 }, { 12105, 10, -4 }, { -8395, 10, -4 }, { 21693, 10, -4 }, { 13457, 10, -4 }, { 1426, 10, -3 }, { -41777, 10, -4 }, { -28781, 10, -4 }, { 29422, 10, -4 }, { 248, 10, -2 }, { 32252, 10, -4 }, { -4566, 10, -3 }, { 359, 10, -3 }, { -30195, 10, -4 }, { -28633, 10, -4 }, { -13527, 10, -4 }, { -14807, 10, -4 }, { 27263, 10, -4 }, { 13077, 10, -4 }, { -23437, 10, -4 }, { 5138, 10, -4 }, { -1737, 10, -4 }, { 22098, 10, -4 }, { -14864, 10, -4 }, { 1126, 10, -3 }, { 21192, 10, -4 }, { 29309, 10, -4 }, { 25707, 10, -4 }, { 12912, 10, -4 }, { 4394, 10, -4 }, { 8444, 10, -4 }, { -45833, 10, -4 }, { -21713, 10, -4 }, { 35258, 10, -4 }, { 19083, 10, -4 }, { 27228, 10, -4 }, { 40378, 10, -4 }, { -52888, 10, -4 } }, z { { -27542, 10, -4 }, { 224, 10, -4 }, { 19586, 10, -4 }, { 8435, 10, -4 }, { 1084, 10, -3 }, { 7647, 10, -4 }, { 1491, 10, -3 }, { 1601, 10, -4 }, { 9748, 10, -4 }, { 10844, 10, -4 }, { 11082, 10, -4 }, { 8543, 10, -4 }, { 14171, 10, -4 }, { -2585, 10, -4 }, { -2454, 10, -4 }, { -2423, 10, -4 }, { 3289, 10, -4 }, { 115, 10, -2 }, { 1946, 10, -4 }, { -886, 10, -4 }, { 3946, 10, -4 }, { 991, 10, -4 }, { 9202, 10, -4 }, { -17339, 10, -4 }, { -108, 10, -4 }, { -12376, 10, -4 }, { -4328, 10, -4 }, { -14265, 10, -4 }, { -9696, 10, -4 }, { -21098, 10, -4 }, { -198, 10, -2 }, { -175, 10, -2 }, { 3896, 10, -4 }, { 19022, 10, -4 }, { 13355, 10, -4 }, { 19837, 10, -4 }, { 234, 10, -3 }, { 3246, 10, -4 }, { 61, 10, -3 }, { 1596, 10, -3 }, { 12544, 10, -4 }, { -3903, 10, -4 }, { -3168, 10, -4 }, { 11811, 10, -4 }, { 10501, 10, -4 }, { -3028, 10, -4 }, { -20479, 10, -4 }, { -19154, 10, -4 }, { -23746, 10, -4 }, { -5826, 10, -4 }, { -13435, 10, -4 }, { 3538, 10, -4 }, { -15876, 10, -4 }, { -8766, 10, -4 }, { -2248, 10, -4 }, { -29052, 10, -4 }, { -26744, 10, -4 }, { -21704, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883751, 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 { 40701, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "10673678 19 18342452643026142337", "10906281 52 18340758295966208763", "11181472 205 17460312377752169017", "11621639 307 17481133502386777612", "12539745 222 9769145016058743454", "12539765 74 18343580768095380883", "12788726 201 17833547900037810790", "13150687 139 18334564751409853870", "13383668 262 15647350649275759221", "13533116 47 17314241136836093771", "13617811 41 18259702311446488817", "14117953 113 18411412930426305852", "14118638 360 17604430821260000841", "14294032 229 18191859033571111394", "15392192 104 18407758137202188595", "15475509 35 7997965748030930357", "15484559 13 18187644721528954790", "15840311 113 17704352182485463509", "17134984 74 14345794950712616812", "17980427 23 17845934022524559551", "20554085 129 18259989257883882960", "20721686 124 18341895246334423458", "20771845 171 18261953046134177887", "21716022 299 16952521649266654262", "27425 322 18060136514040041258", "4112364 45 16343408532332431527", "4169191 19 18201721782649864533", "439807 62 6483355530355674745", "44880568 143 18126290977359119421" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64046, 10, -2 }, { 2157, 10, -2 }, { 49, 10, -1 }, { 198, 10, -2 }, { 5177, 10, -2 }, { 594, 10, -2 }, { -95, 10, -2 }, { -2842, 10, -2 }, { -341, 10, -2 }, { -453, 10, -2 }, { -418, 10, -2 }, { -208, 10, -2 }, { 61, 10, -2 }, { -41, 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 { 1359075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 18, 94, 44, 76, 101, 119, 19, 114, 52, 13, 67, 31, 96, 42, 17, 97, 56, 116, 8, 46, 50, 113, 105, 4, 33, 98, 48, 88, 78, 118, 66, 30, 108, 11, 23, 9, 68, 79, 22, 117, 24, 100, 104, 89, 5, 109, 47, 51, 14, 112, 106, 54, 60, 111, 103, 34, 110, 63, 35, 38, 62, 59, 99, 53, 57, 83, 102, 21, 32, 15, 10, 55, 71, 80, 39, 73, 90, 91, 58, 27, 107, 85, 74, 37, 20, 82, 81, 92, 41, 84, 29, 65, 86, 49, 40, 75, 36, 25, 93, 69, 12, 3, 87, 95, 6, 115, 61, 16, 45, 72, 2, 64, 28, 43, 7, 70, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.08", "10 0.48", "11 0.32", "12 0.12", "13 0.57", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.43", "20 0.23", "21 0.12", "22 -0.15", "23 -0.15", "26 -0.15", "27 -0.15", "28 -0.11", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.11", "33 0.78", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "5 -0.48", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 0.31", "7 -0.42", "8 -0.55", "9 -0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "3 14 24 25 hydrophobe", "5 1 15 27 28 32 rings", "5 6 7 9 16 20 rings", "6 12 17 18 21 22 23 rings", "6 16 20 26 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }