PC-Compound ::= { id { id cid 45480632 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 9, 15, 10, 16, 13, 17, 14, 24, 11, 46, 20, 26, 28, 59, 30, 60, 10, 11, 31, 12, 32, 14, 33, 13, 34, 35, 15, 36, 16, 37, 19, 38, 18, 39, 20, 22, 40, 23, 41, 42, 21, 43, 21, 44, 45, 27, 47, 48, 25, 49, 25, 50, 51, 52, 28, 30, 53, 29, 54, 29, 55, 56, 57, 58 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 11, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 9, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 19, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 18, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 20, bottom 22, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 21, bottom 17, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 28, bottom 30, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 7, top 29, bottom 26, below 55, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 22, lbottom 54, right 29, rtop 28, rbottom 56, parity same, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -11631, 10, -4 }, { -33689, 10, -4 }, { 13846, 10, -4 }, { -59281, 10, -4 }, { -35759, 10, -4 }, { 45399, 10, -4 }, { 73227, 10, -4 }, { 60983, 10, -4 }, { -22486, 10, -4 }, { -22831, 10, -4 }, { -35619, 10, -4 }, { -9717, 10, -4 }, { 2262, 10, -4 }, { -47641, 10, -4 }, { 1201, 10, -4 }, { -46422, 10, -4 }, { 25941, 10, -4 }, { -57006, 10, -4 }, { 11438, 10, -4 }, { 321, 10, -2 }, { 24644, 10, -4 }, { 35269, 10, -4 }, { -71142, 10, -4 }, { -71338, 10, -4 }, { -77385, 10, -4 }, { 55817, 10, -4 }, { 40401, 10, -4 }, { 61176, 10, -4 }, { 51604, 10, -4 }, { 6664, 10, -3 }, { -21118, 10, -4 }, { -23907, 10, -4 }, { -36318, 10, -4 }, { -952, 10, -3 }, { -8944, 10, -4 }, { 2156, 10, -4 }, { -47979, 10, -4 }, { 2259, 10, -4 }, { -47331, 10, -4 }, { 23943, 10, -4 }, { -5638, 10, -3 }, { -54446, 10, -4 }, { 7804, 10, -4 }, { 32106, 10, -4 }, { 30628, 10, -4 }, { -35218, 10, -4 }, { 29837, 10, -4 }, { 43593, 10, -4 }, { -76851, 10, -4 }, { -69986, 10, -4 }, { -78339, 10, -4 }, { -87824, 10, -4 }, { 52213, 10, -4 }, { 34259, 10, -4 }, { 63682, 10, -4 }, { 53884, 10, -4 }, { 75094, 10, -4 }, { 70235, 10, -4 }, { 76831, 10, -4 }, { 67976, 10, -4 } }, y { { 14643, 10, -4 }, { -14445, 10, -4 }, { -12212, 10, -4 }, { 12238, 10, -4 }, { 25447, 10, -4 }, { 5901, 10, -4 }, { -9597, 10, -4 }, { 27775, 10, -4 }, { 6672, 10, -4 }, { -6413, 10, -4 }, { 14157, 10, -4 }, { -13812, 10, -4 }, { -4933, 10, -4 }, { 5139, 10, -4 }, { 8673, 10, -4 }, { -8391, 10, -4 }, { -8261, 10, -4 }, { -18615, 10, -4 }, { 18763, 10, -4 }, { 4069, 10, -4 }, { 16817, 10, -4 }, { -20547, 10, -4 }, { -15441, 10, -4 }, { 8182, 10, -4 }, { -3784, 10, -4 }, { 5115, 10, -4 }, { -23808, 10, -4 }, { -9332, 10, -4 }, { -18835, 10, -4 }, { 14835, 10, -4 }, { 4853, 10, -4 }, { -4518, 10, -4 }, { 18162, 10, -4 }, { -23055, 10, -4 }, { -17212, 10, -4 }, { -3586, 10, -4 }, { 3676, 10, -4 }, { 7456, 10, -4 }, { -6933, 10, -4 }, { -6131, 10, -4 }, { -20439, 10, -4 }, { -28267, 10, -4 }, { 2883, 10, -3 }, { 2768, 10, -4 }, { 25447, 10, -4 }, { 22193, 10, -4 }, { -29336, 10, -4 }, { -19009, 10, -4 }, { -23502, 10, -4 }, { 666, 10, -3 }, { 16537, 10, -4 }, { -2978, 10, -4 }, { 874, 10, -3 }, { -30455, 10, -4 }, { -13066, 10, -4 }, { -21803, 10, -4 }, { 1516, 10, -3 }, { 12114, 10, -4 }, { -18622, 10, -4 }, { 33789, 10, -4 } }, z { { -1677, 10, -4 }, { -236, 10, -4 }, { -2158, 10, -4 }, { -71, 10, -4 }, { 9753, 10, -4 }, { -6827, 10, -4 }, { 11702, 10, -4 }, { -2526, 10, -4 }, { 3043, 10, -4 }, { -4723, 10, -4 }, { 995, 10, -4 }, { -2554, 10, -4 }, { -6169, 10, -4 }, { 4233, 10, -4 }, { 955, 10, -4 }, { -2995, 10, -4 }, { -8662, 10, -4 }, { 1343, 10, -4 }, { -345, 10, -3 }, { -1769, 10, -4 }, { -4624, 10, -4 }, { -847, 10, -3 }, { -2392, 10, -4 }, { 6271, 10, -4 }, { -294, 10, -4 }, { 3007, 10, -4 }, { 5271, 10, -4 }, { 4027, 10, -4 }, { 10734, 10, -4 }, { -1738, 10, -4 }, { 13797, 10, -4 }, { -15494, 10, -4 }, { -9188, 10, -4 }, { -8471, 10, -4 }, { 7868, 10, -4 }, { -17074, 10, -4 }, { 15118, 10, -4 }, { 11819, 10, -4 }, { -13851, 10, -4 }, { -19257, 10, -4 }, { 12149, 10, -4 }, { -3245, 10, -4 }, { -5476, 10, -4 }, { 9131, 10, -4 }, { -7505, 10, -4 }, { 18901, 10, -4 }, { -12171, 10, -4 }, { -15431, 10, -4 }, { -6948, 10, -4 }, { 17042, 10, -4 }, { 5161, 10, -4 }, { -3234, 10, -4 }, { 1273, 10, -3 }, { 11302, 10, -4 }, { -5974, 10, -4 }, { 20956, 10, -4 }, { 5198, 10, -4 }, { -11719, 10, -4 }, { 11264, 10, -4 }, { -5605, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B5FAB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 944729, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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-1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.56", "10 0.28", "11 0.28", "13 0.28", "14 0.28", "15 0.42", "16 0.28", "17 0.28", "18 0.14", "19 -0.29", "2 -0.56", "20 0.42", "21 -0.29", "22 0.14", "23 -0.29", "24 0.42", "25 -0.29", "26 0.28", "27 -0.29", "28 0.42", "29 -0.29", "3 -0.56", "30 0.28", "4 -0.56", "43 0.15", "45 0.15", "46 0.4", "49 0.15", "5 -0.68", "52 0.15", "54 0.15", "56 0.15", "59 0.4", "6 -0.56", "60 0.4", "7 -0.68", "8 -0.68", "9 0.28" } }, { 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 { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "6 1 9 10 12 13 15 rings", "6 2 9 10 11 14 16 rings", "7 3 13 15 17 19 20 21 rings", "7 4 14 16 18 23 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }