PC-Compounds ::= { { id { id cid 18354490 }, 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 }, element { cl, si, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 3, 5, 9, 10, 11, 15, 6, 7, 8, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 12, 36, 37, 13, 38, 39, 14, 15, 40, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44 }, order { single, single, single, single, single, single, triple, single, single, single, single, 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, double, single, single, single } }, stereo { tetrahedral { center 13, above 12, top 14, bottom 15, below 40, 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 }, conformers { { x { { -66564, 10, -4 }, { 36875, 10, -4 }, { 21125, 10, -4 }, { -16361, 10, -4 }, { 48914, 10, -4 }, { 63305, 10, -4 }, { 45215, 10, -4 }, { 48454, 10, -4 }, { 41941, 10, -4 }, { 38504, 10, -4 }, { 10564, 10, -4 }, { -257, 10, -3 }, { -14813, 10, -4 }, { -27843, 10, -4 }, { -15674, 10, -4 }, { -29753, 10, -4 }, { -37908, 10, -4 }, { -4173, 10, -3 }, { -49885, 10, -4 }, { -51795, 10, -4 }, { 64368, 10, -4 }, { 66635, 10, -4 }, { 70371, 10, -4 }, { 45787, 10, -4 }, { 35074, 10, -4 }, { 52079, 10, -4 }, { 5151, 10, -3 }, { 38416, 10, -4 }, { 55251, 10, -4 }, { 35539, 10, -4 }, { 41003, 10, -4 }, { 52278, 10, -4 }, { 48731, 10, -4 }, { 31886, 10, -4 }, { 35786, 10, -4 }, { 10006, 10, -4 }, { 12268, 10, -4 }, { -1703, 10, -4 }, { -3636, 10, -4 }, { -13297, 10, -4 }, { -22194, 10, -4 }, { -3656, 10, -3 }, { -43097, 10, -4 }, { -57642, 10, -4 } }, y { { 20283, 10, -4 }, { -2123, 10, -4 }, { 994, 10, -4 }, { -32918, 10, -4 }, { 10142, 10, -4 }, { 7137, 10, -4 }, { 24552, 10, -4 }, { 916, 10, -3 }, { -19427, 10, -4 }, { -1236, 10, -4 }, { -7293, 10, -4 }, { -2261, 10, -4 }, { -10437, 10, -4 }, { -2694, 10, -4 }, { -23023, 10, -4 }, { 6588, 10, -4 }, { -4873, 10, -4 }, { 1369, 10, -3 }, { 2229, 10, -4 }, { 1151, 10, -3 }, { 8028, 10, -4 }, { -2893, 10, -4 }, { 1424, 10, -3 }, { 25969, 10, -4 }, { 27252, 10, -4 }, { 31794, 10, -4 }, { -734, 10, -4 }, { 1119, 10, -3 }, { 16463, 10, -4 }, { -26936, 10, -4 }, { -20517, 10, -4 }, { -21591, 10, -4 }, { -3434, 10, -4 }, { -8538, 10, -4 }, { 8698, 10, -4 }, { -6921, 10, -4 }, { -1767, 10, -3 }, { -2039, 10, -4 }, { 8229, 10, -4 }, { -1298, 10, -3 }, { 8395, 10, -4 }, { -12087, 10, -4 }, { 20865, 10, -4 }, { 426, 10, -4 } }, z { { -849, 10, -4 }, { 4326, 10, -4 }, { -551, 10, -4 }, { -1102, 10, -3 }, { -3319, 10, -4 }, { 1424, 10, -4 }, { 854, 10, -4 }, { -18729, 10, -4 }, { -1143, 10, -4 }, { 23045, 10, -4 }, { 4084, 10, -4 }, { -1837, 10, -4 }, { 272, 10, -3 }, { 1827, 10, -4 }, { -4993, 10, -4 }, { -8409, 10, -4 }, { 11234, 10, -4 }, { -9239, 10, -4 }, { 10405, 10, -4 }, { 17, 10, -3 }, { 12295, 10, -4 }, { -1477, 10, -4 }, { -3042, 10, -4 }, { 11711, 10, -4 }, { -2333, 10, -4 }, { -3698, 10, -4 }, { -22326, 10, -4 }, { -22658, 10, -4 }, { -23284, 10, -4 }, { 3586, 10, -4 }, { -11984, 10, -4 }, { 1688, 10, -4 }, { 2623, 10, -3 }, { 278, 10, -2 }, { 26724, 10, -4 }, { 15036, 10, -4 }, { 969, 10, -4 }, { -12787, 10, -4 }, { 1265, 10, -4 }, { 13302, 10, -4 }, { -1599, 10, -3 }, { 19249, 10, -4 }, { -17289, 10, -4 }, { 17803, 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 "0118113A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 402689, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10014705 185 18340768233924490603", "10366900 7 16773801394068791578", "105312 117 18272933834216357287", "10670039 82 18200887171108022392", "11089746 13 16917344844930601738", "12596602 18 17603308150287622929", "12616971 3 17967806185360583322", "13533116 47 17631731556721216326", "13668630 136 9871752399214955760", "13675066 3 18040437698049663882", "13685833 64 9294994783383218653", "14251764 18 17967538978455335425", "14341114 176 17167866331140566581", "14848160 23 10303810964725926024", "15183329 4 14979958047329144969", "17844677 252 17822295634786546860", "17857418 61 11240005546649758356", "1813 80 12107795064528422459", "18222031 100 11530774673664618939", "200 152 9871750182842551499", "20281389 69 18260829293347109449", "204376 136 18342457019903901895", "20645477 56 18409445899185460767", "21033648 29 18341884195520013257", "21150785 3 13901903427824366040", "23503953 91 18339348739186677258", "23559900 14 17988648502080968846", "268830 7 17749376122917590422", "2838139 119 18335691716183898365", "300161 21 18201716267346782370", "312423 11 9295012409723506922", "312425 54 15791735166134724105", "314173 85 12107786285673018803", "3472631 163 18412265068605952908", "3545911 37 18410015450999416552", "5104073 3 17894909637394882224", "542803 24 17967253117799751904", "59682541 52 15697721398283650189", "59755656 520 17346612884813416939", "633830 44 17821725048851109794", "90127 26 17968103001348526306", "960060 61 15985111825293545168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42082, 10, -2 }, { 1654, 10, -2 }, { 24, 10, -1 }, { 136, 10, -2 }, { 386, 10, -2 }, { 95, 10, -2 }, { 25, 10, -2 }, { -1031, 10, -2 }, { 61, 10, -2 }, { 52, 10, -2 }, { -82, 10, -2 }, { -103, 10, -2 }, { 8, 10, -2 }, { -39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 817981, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2575, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 100, 18, 114, 166, 70, 143, 55, 46, 87, 167, 75, 72, 84, 51, 118, 177, 56, 170, 157, 28, 15, 129, 132, 94, 26, 107, 126, 42, 164, 17, 140, 65, 48, 73, 81, 67, 158, 130, 90, 78, 50, 80, 113, 4, 71, 10, 60, 98, 29, 162, 147, 133, 111, 57, 52, 74, 127, 109, 165, 54, 23, 38, 34, 36, 37, 159, 61, 160, 174, 41, 122, 119, 30, 96, 151, 35, 97, 138, 21, 49, 146, 13, 163, 106, 27, 93, 121, 68, 128, 117, 66, 131, 33, 79, 176, 2, 141, 120, 92, 178, 116, 53, 101, 149, 85, 82, 9, 63, 40, 19, 134, 135, 86, 16, 58, 148, 175, 144, 76, 124, 14, 25, 154, 103, 47, 173, 125, 20, 110, 8, 88, 22, 168, 62, 6, 153, 169, 5, 112, 3, 155, 171, 89, 64, 99, 69, 11, 7, 39, 161, 44, 95, 91, 137, 145, 104, 32, 150, 115, 24, 139, 83, 77, 108, 102, 12, 172, 142, 152, 59, 156, 31, 43, 123, 105, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 -0.08", "11 0.28", "13 0.34", "14 -0.14", "15 0.36", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.54", "20 0.18", "3 -0.58", "4 -0.56", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.08", "9 -0.08" } }, { 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 { 6, 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 { "3", "1 4 acceptor", "4 5 6 7 8 hydrophobe", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 1 } } }