PC-Compounds ::= { { id { id cid 70171739 }, 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, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 12, 12, 14, 9, 36, 10, 39, 13, 50, 19, 8, 19, 33, 9, 12, 26, 10, 27, 11, 28, 13, 29, 30, 31, 32, 15, 34, 35, 16, 37, 38, 17, 40, 41, 18, 42, 43, 20, 44, 45, 23, 21, 46, 47, 22, 48, 49, 24, 51, 52, 53, 54, 55, 25, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 2, below 30, parity counterclockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 25743, 10, -4 }, { 12052, 10, -4 }, { 33804, 10, -4 }, { 18916, 10, -4 }, { 14153, 10, -4 }, { 52076, 10, -4 }, { 46532, 10, -4 }, { 32239, 10, -4 }, { 26346, 10, -4 }, { 26171, 10, -4 }, { 19493, 10, -4 }, { 25351, 10, -4 }, { 20413, 10, -4 }, { 6841, 10, -4 }, { -7343, 10, -4 }, { -16758, 10, -4 }, { -31008, 10, -4 }, { -40466, 10, -4 }, { 55199, 10, -4 }, { -54823, 10, -4 }, { -64442, 10, -4 }, { -78755, 10, -4 }, { 69454, 10, -4 }, { -88454, 10, -4 }, { -102735, 10, -4 }, { 30635, 10, -4 }, { 16094, 10, -4 }, { 36371, 10, -4 }, { 8852, 10, -4 }, { 30935, 10, -4 }, { 30864, 10, -4 }, { 1543, 10, -3 }, { 50248, 10, -4 }, { 13112, 10, -4 }, { 6821, 10, -4 }, { 33695, 10, -4 }, { -7125, 10, -4 }, { -11149, 10, -4 }, { 9733, 10, -4 }, { -13135, 10, -4 }, { -16803, 10, -4 }, { -34661, 10, -4 }, { -30998, 10, -4 }, { -3665, 10, -3 }, { -40526, 10, -4 }, { -54837, 10, -4 }, { -58458, 10, -4 }, { -61152, 10, -4 }, { -64171, 10, -4 }, { 14879, 10, -4 }, { -79079, 10, -4 }, { -8191, 10, -3 }, { 72075, 10, -4 }, { 76171, 10, -4 }, { 70684, 10, -4 }, { -855, 10, -2 }, { -88039, 10, -4 }, { -103569, 10, -4 }, { -106106, 10, -4 }, { -109499, 10, -4 } }, y { { 5016, 10, -4 }, { -11307, 10, -4 }, { 11114, 10, -4 }, { 30703, 10, -4 }, { 23511, 10, -4 }, { -25393, 10, -4 }, { -2886, 10, -4 }, { -4196, 10, -4 }, { 8157, 10, -4 }, { 20229, 10, -4 }, { 16484, 10, -4 }, { -67, 10, -2 }, { 27766, 10, -4 }, { -17993, 10, -4 }, { -22797, 10, -4 }, { -11261, 10, -4 }, { -16284, 10, -4 }, { -4711, 10, -4 }, { -13657, 10, -4 }, { -9204, 10, -4 }, { 242, 10, -3 }, { -2592, 10, -4 }, { -9531, 10, -4 }, { 9018, 10, -4 }, { 4094, 10, -4 }, { -12848, 10, -4 }, { 601, 10, -3 }, { 23891, 10, -4 }, { 1422, 10, -3 }, { -14487, 10, -4 }, { 3006, 10, -3 }, { 36826, 10, -4 }, { 629, 10, -3 }, { -26662, 10, -4 }, { -11212, 10, -4 }, { 3171, 10, -4 }, { -2987, 10, -3 }, { -28164, 10, -4 }, { 27727, 10, -4 }, { -6097, 10, -4 }, { -3926, 10, -4 }, { -21572, 10, -4 }, { -23475, 10, -4 }, { 756, 10, -4 }, { 2358, 10, -4 }, { -15917, 10, -4 }, { -15063, 10, -4 }, { 8039, 10, -4 }, { 9317, 10, -4 }, { 30817, 10, -4 }, { -9342, 10, -4 }, { -8397, 10, -4 }, { -913, 10, -4 }, { -17795, 10, -4 }, { -6936, 10, -4 }, { 14719, 10, -4 }, { 15875, 10, -4 }, { -256, 10, -3 }, { -1361, 10, -4 }, { 12557, 10, -4 } }, z { { -13455, 10, -4 }, { -3002, 10, -4 }, { 2686, 10, -3 }, { 12075, 10, -4 }, { -29814, 10, -4 }, { 8378, 10, -4 }, { 6277, 10, -4 }, { 8195, 10, -4 }, { 15078, 10, -4 }, { 5682, 10, -4 }, { -7614, 10, -4 }, { -5254, 10, -4 }, { -1785, 10, -3 }, { -14397, 10, -4 }, { -11574, 10, -4 }, { -799, 10, -3 }, { -5526, 10, -4 }, { -2242, 10, -4 }, { 6544, 10, -4 }, { 617, 10, -4 }, { 3173, 10, -4 }, { 5245, 10, -4 }, { 4025, 10, -4 }, { 7421, 10, -4 }, { 9148, 10, -4 }, { 14759, 10, -4 }, { 18359, 10, -4 }, { 4072, 10, -4 }, { -6108, 10, -4 }, { -10607, 10, -4 }, { -20184, 10, -4 }, { -14271, 10, -4 }, { 4001, 10, -4 }, { -16788, 10, -4 }, { -23011, 10, -4 }, { 32469, 10, -4 }, { -3193, 10, -4 }, { -2034, 10, -3 }, { 13249, 10, -4 }, { 979, 10, -4 }, { -16145, 10, -4 }, { -14412, 10, -4 }, { 2752, 10, -4 }, { 6471, 10, -4 }, { -10632, 10, -4 }, { 9294, 10, -4 }, { -7918, 10, -4 }, { 11996, 10, -4 }, { -5349, 10, -4 }, { -36189, 10, -4 }, { 13884, 10, -4 }, { -3511, 10, -4 }, { 10231, 10, -4 }, { 6511, 10, -4 }, { -6525, 10, -4 }, { 16306, 10, -4 }, { -1122, 10, -4 }, { 178, 10, -2 }, { 276, 10, -4 }, { 10706, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EBC5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 323992, 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 { 6095, 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 { "10162869 55 18273206505407039871", "11135609 127 12607103137571887723", "12778500 126 18409729573359552218", "13150687 139 9222946024277388480", "13968360 50 12031792457329862996", "15183329 4 14548746123425425379", "15419008 145 18269551642255463081", "15840311 113 18412828014950338684", "17810953 82 18201157745531003913", "20715895 44 17775565364483468835", "20721686 124 15554450682408616356", "20721686 146 16916214628788089568", "20812841 46 18200876175870470755", "21150785 3 10879988056879974139", "21521239 73 11530751554472629160", "21774942 28 15984833579968731091", "22956985 138 11548948350651847470", "2838139 119 18201712952185664597", "3472631 163 16773793740716449959", "445580 126 17704071773061666427", "57359948 33 13326585008283792363", "57634706 306 11311184630998099674", "58260988 587 16081666590032629652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47429, 10, -2 }, { 2302, 10, -2 }, { 278, 10, -2 }, { 184, 10, -2 }, { 6949, 10, -2 }, { 123, 10, -2 }, { 54, 10, -2 }, { -37, 10, -2 }, { -1179, 10, -2 }, { -346, 10, -2 }, { 84, 10, -2 }, { -215, 10, -2 }, { 124, 10, -2 }, { -147, 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 { 914422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 49, 70, 42, 51, 27, 22, 13, 5, 45, 15, 30, 55, 14, 46, 17, 36, 58, 69, 24, 54, 57, 39, 32, 71, 56, 38, 29, 40, 11, 60, 4, 21, 34, 65, 64, 43, 61, 48, 67, 44, 23, 16, 59, 26, 41, 35, 53, 7, 37, 52, 63, 9, 28, 20, 66, 8, 68, 18, 19, 62, 10, 33, 50, 25, 12, 47, 6, 3, 2 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.28", "19 0.57", "2 -0.56", "23 0.06", "3 -0.68", "33 0.37", "36 0.4", "39 0.4", "4 -0.68", "5 -0.68", "50 0.4", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 142, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }