PC-Compounds ::= { { id { id cid 54678678 }, 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 }, element { o, o, n, 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, 3, 3, 3, 4, 4, 4, 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, 15, 15, 15, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 53, 17, 17, 19, 50, 5, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 16, 17, 20, 45, 46, 18, 19, 21, 22, 47, 48, 49, 23, 51, 24, 52, 24, 54, 55 }, order { single, single, double, 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, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -38229, 10, -4 }, { -26859, 10, -4 }, { -46997, 10, -4 }, { 3258, 10, -3 }, { 44297, 10, -4 }, { 18893, 10, -4 }, { 5799, 10, -3 }, { 7178, 10, -4 }, { 69313, 10, -4 }, { -6521, 10, -4 }, { 83009, 10, -4 }, { -18171, 10, -4 }, { 94333, 10, -4 }, { -3149, 10, -3 }, { 108011, 10, -4 }, { -40242, 10, -4 }, { -34766, 10, -4 }, { -53106, 10, -4 }, { -56171, 10, -4 }, { 119282, 10, -4 }, { -62389, 10, -4 }, { -68197, 10, -4 }, { -74412, 10, -4 }, { -77333, 10, -4 }, { 33307, 10, -4 }, { 33398, 10, -4 }, { 43448, 10, -4 }, { 43543, 10, -4 }, { 18182, 10, -4 }, { 18055, 10, -4 }, { 5895, 10, -3 }, { 58769, 10, -4 }, { 8146, 10, -4 }, { 7755, 10, -4 }, { 68212, 10, -4 }, { 6862, 10, -3 }, { -7466, 10, -4 }, { -6918, 10, -4 }, { 84049, 10, -4 }, { 83757, 10, -4 }, { -16897, 10, -4 }, { -17699, 10, -4 }, { 93173, 10, -4 }, { 93707, 10, -4 }, { 108622, 10, -4 }, { 109328, 10, -4 }, { 11915, 10, -3 }, { 118439, 10, -4 }, { 12897, 10, -3 }, { -49498, 10, -4 }, { -60547, 10, -4 }, { -7049, 10, -3 }, { -46616, 10, -4 }, { -81482, 10, -4 }, { -86671, 10, -4 } }, y { { -22126, 10, -4 }, { 24261, 10, -4 }, { 17074, 10, -4 }, { -468, 10, -4 }, { -143, 10, -4 }, { -377, 10, -4 }, { -491, 10, -4 }, { -826, 10, -4 }, { -276, 10, -4 }, { 2, 10, -3 }, { -947, 10, -4 }, { -527, 10, -4 }, { -399, 10, -4 }, { 1002, 10, -4 }, { -1405, 10, -4 }, { -8948, 10, -4 }, { 15062, 10, -4 }, { -6408, 10, -4 }, { 6797, 10, -4 }, { -1202, 10, -4 }, { -1641, 10, -3 }, { 10013, 10, -4 }, { -13236, 10, -4 }, { -4, 10, -3 }, { 8162, 10, -4 }, { -9444, 10, -4 }, { -8692, 10, -4 }, { 8908, 10, -4 }, { -895, 10, -3 }, { 8652, 10, -4 }, { 8106, 10, -4 }, { -9536, 10, -4 }, { 748, 10, -3 }, { -10089, 10, -4 }, { -8754, 10, -4 }, { 8871, 10, -4 }, { -825, 10, -3 }, { 9267, 10, -4 }, { 7397, 10, -4 }, { -10209, 10, -4 }, { 7169, 10, -4 }, { -10072, 10, -4 }, { -8618, 10, -4 }, { 8959, 10, -4 }, { -10671, 10, -4 }, { 6925, 10, -4 }, { 8078, 10, -4 }, { -9618, 10, -4 }, { -1918, 10, -4 }, { 26522, 10, -4 }, { -26887, 10, -4 }, { 20286, 10, -4 }, { -25901, 10, -4 }, { -21121, 10, -4 }, { 2391, 10, -4 } }, z { { -9003, 10, -4 }, { -584, 10, -3 }, { 2222, 10, -4 }, { -8264, 10, -4 }, { 1601, 10, -4 }, { -1405, 10, -4 }, { -5223, 10, -4 }, { -11279, 10, -4 }, { 5071, 10, -4 }, { -4453, 10, -4 }, { -1709, 10, -4 }, { -14362, 10, -4 }, { 856, 10, -3 }, { -7834, 10, -4 }, { 1814, 10, -4 }, { -549, 10, -3 }, { -3776, 10, -4 }, { 1309, 10, -4 }, { 4897, 10, -4 }, { 12015, 10, -4 }, { 4578, 10, -4 }, { 11287, 10, -4 }, { 10986, 10, -4 }, { 14296, 10, -4 }, { -14996, 10, -4 }, { -14517, 10, -4 }, { 8426, 10, -4 }, { 7756, 10, -4 }, { 54, 10, -2 }, { 4769, 10, -4 }, { -11962, 10, -4 }, { -11376, 10, -4 }, { -1838, 10, -3 }, { -17125, 10, -4 }, { 11942, 10, -4 }, { 11083, 10, -4 }, { 2703, 10, -4 }, { 1425, 10, -4 }, { -8751, 10, -4 }, { -7535, 10, -4 }, { -22084, 10, -4 }, { -19765, 10, -4 }, { 15731, 10, -4 }, { 14246, 10, -4 }, { -4013, 10, -4 }, { -5189, 10, -4 }, { 1782, 10, -3 }, { 18965, 10, -4 }, { 6974, 10, -4 }, { 5005, 10, -4 }, { 2357, 10, -4 }, { 14, 10, -1 }, { -12118, 10, -4 }, { 13413, 10, -4 }, { 19276, 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 "0342549600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 338914, 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 { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18060139829648785255", "10299344 5 18040716970356803382", "11315181 36 18040715870581587701", "14202775 3 16008746880616712098", "14251764 18 17603588530485139166", "14251764 46 13912322383187731746", "14849402 71 18262242252305924212", "15061470 23 12319731476808671050", "15247644 1 16588026826834045210", "15461852 350 11241974784664646514", "15510794 2 17060342925140627286", "155225 1 14836409120341613842", "15690457 1 16298104294393023922", "1754911 235 11095881576056690338", "1818759 1 17313104142907315282", "195137 175 12319738072828514706", "20609170 92 11819261248604452601", "20721686 146 13541642864522396737", "21057603 285 16952565436944403713", "21095086 128 16877659059780001120", "21095123 145 18410293627594296518", "21150785 3 11025796505013926510", "21360443 120 11671787052554038565", "21360443 89 18337389448358458931", "21362267 20 17894347813647241442", "232437 2 17676204664183476450", "23528940 14 18260547874395527971", "246663 6 16732985327996948262", "59521270 166 13479124688700811411", "59521660 218 16515978072387392940", "636775 8 9655280546234507381", "67123 10 18040154025115080644", "9953998 17 18202001044815753119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47719, 10, -2 }, { 38, 10, 0 }, { 144, 10, -2 }, { 121, 10, -2 }, { 11434, 10, -2 }, { 2, 10, -1 }, { 5, 10, -2 }, { -518, 10, -2 }, { 1911, 10, -2 }, { -38, 10, -1 }, { -8, 10, -2 }, { -65, 10, -2 }, { -7, 10, -2 }, { -16, 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 { 963529, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2783, 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 { 2, 3, 95, 60, 39, 151, 63, 86, 13, 160, 164, 111, 162, 8, 80, 57, 166, 1, 106, 140, 100, 15, 40, 124, 109, 94, 5, 24, 150, 7, 79, 145, 29, 148, 105, 168, 138, 153, 112, 52, 61, 159, 9, 116, 161, 6, 81, 169, 53, 98, 141, 58, 11, 20, 130, 137, 134, 163, 83, 96, 67, 62, 72, 68, 44, 31, 120, 49, 121, 50, 34, 45, 42, 146, 26, 76, 92, 65, 59, 155, 69, 41, 36, 25, 167, 71, 28, 144, 118, 89, 165, 85, 17, 157, 14, 87, 139, 82, 136, 37, 54, 125, 122, 70, 119, 158, 107, 12, 143, 10, 93, 88, 108, 27, 113, 152, 23, 133, 123, 149, 135, 55, 33, 99, 117, 142, 46, 90, 64, 103, 38, 22, 16, 114, 126, 110, 154, 131, 56, 74, 147, 84, 128, 78, 101, 30, 73, 32, 104, 51, 19, 21, 77, 4, 66, 156, 115, 102, 132, 47, 18, 127, 48, 97, 43, 35, 75, 91, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "12 0.14", "14 -0.12", "16 0.05", "17 0.62", "18 0.03", "19 0.12", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.55", "50 0.37", "51 0.15", "52 0.15", "53 0.45", "54 0.15", "55 0.15" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 2 acceptor", "1 20 hydrophobe", "1 3 donor", "6 18 19 21 22 23 24 rings", "6 3 14 16 17 18 19 rings" } } }, count { heavy-atom 24, 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 15 } } }