PC-Compound ::= { id { id cid 53700977 }, 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 }, element { s, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 9, 12, 14, 18, 24, 30, 24, 9, 13, 7, 8, 32, 33, 10, 11, 9, 17, 15, 34, 16, 35, 13, 19, 20, 15, 16, 36, 37, 24, 38, 21, 39, 40, 22, 41, 23, 42, 25, 26, 23, 43, 44, 27, 45, 28, 46, 29, 47, 29, 48, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 9, right 17, rtop 24, rbottom 38, parity any, 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 }, conformers { { x { { -34069, 10, -4 }, { 37235, 10, -4 }, { -53862, 10, -4 }, { -48589, 10, -4 }, { -18494, 10, -4 }, { -16106, 10, -4 }, { -1866, 10, -4 }, { -26341, 10, -4 }, { -25428, 10, -4 }, { 3854, 10, -4 }, { 5556, 10, -4 }, { -28186, 10, -4 }, { -19976, 10, -4 }, { 24415, 10, -4 }, { 16995, 10, -4 }, { 18695, 10, -4 }, { -35702, 10, -4 }, { 4424, 10, -3 }, { -30659, 10, -4 }, { -14043, 10, -4 }, { 58193, 10, -4 }, { -24665, 10, -4 }, { -16462, 10, -4 }, { -46569, 10, -4 }, { 60938, 10, -4 }, { 68419, 10, -4 }, { 73909, 10, -4 }, { 8139, 10, -3 }, { 84134, 10, -4 }, { -64965, 10, -4 }, { -71992, 10, -4 }, { -17101, 10, -4 }, { -18123, 10, -4 }, { -1831, 10, -4 }, { 1238, 10, -4 }, { 21397, 10, -4 }, { 23838, 10, -4 }, { -35664, 10, -4 }, { 39265, 10, -4 }, { 44886, 10, -4 }, { -37053, 10, -4 }, { -7615, 10, -4 }, { -26449, 10, -4 }, { -11884, 10, -4 }, { 53054, 10, -4 }, { 66407, 10, -4 }, { 76046, 10, -4 }, { 89352, 10, -4 }, { 94233, 10, -4 }, { -6136, 10, -3 }, { -71916, 10, -4 }, { -75495, 10, -4 }, { -65113, 10, -4 }, { -80552, 10, -4 } }, y { { 14737, 10, -4 }, { -11508, 10, -4 }, { -25707, 10, -4 }, { -3285, 10, -4 }, { 9228, 10, -4 }, { -15821, 10, -4 }, { -14668, 10, -4 }, { -10525, 10, -4 }, { 3897, 10, -4 }, { -25099, 10, -4 }, { -3175, 10, -4 }, { 27949, 10, -4 }, { 2302, 10, -3 }, { -12548, 10, -4 }, { -24039, 10, -4 }, { -2115, 10, -4 }, { -18662, 10, -4 }, { 52, 10, -3 }, { 41686, 10, -4 }, { 32185, 10, -4 }, { -373, 10, -4 }, { 5054, 10, -3 }, { 45873, 10, -4 }, { -14565, 10, -4 }, { 4096, 10, -4 }, { -5679, 10, -4 }, { 3259, 10, -4 }, { -6518, 10, -4 }, { -2048, 10, -4 }, { -23709, 10, -4 }, { -36943, 10, -4 }, { -10483, 10, -4 }, { -26328, 10, -4 }, { -34095, 10, -4 }, { 5011, 10, -4 }, { -32194, 10, -4 }, { 7105, 10, -4 }, { -29178, 10, -4 }, { 9211, 10, -4 }, { 1959, 10, -4 }, { 45401, 10, -4 }, { 28646, 10, -4 }, { 61214, 10, -4 }, { 52909, 10, -4 }, { 8227, 10, -4 }, { -9219, 10, -4 }, { 6732, 10, -4 }, { -10657, 10, -4 }, { -2703, 10, -4 }, { -19825, 10, -4 }, { -16508, 10, -4 }, { -41043, 10, -4 }, { -44305, 10, -4 }, { -35781, 10, -4 } }, z { { -16187, 10, -4 }, { -538, 10, -4 }, { 8188, 10, -4 }, { 9519, 10, -4 }, { 3619, 10, -4 }, { -19032, 10, -4 }, { -14101, 10, -4 }, { -9169, 10, -4 }, { -6168, 10, -4 }, { -6818, 10, -4 }, { -16826, 10, -4 }, { -6798, 10, -4 }, { 3388, 10, -4 }, { -499, 10, -3 }, { -2263, 10, -4 }, { -12271, 10, -4 }, { -3921, 10, -4 }, { -3674, 10, -4 }, { -8336, 10, -4 }, { 12339, 10, -4 }, { 1775, 10, -4 }, { 656, 10, -4 }, { 10867, 10, -4 }, { 5338, 10, -4 }, { 147, 10, -2 }, { -6088, 10, -4 }, { 19762, 10, -4 }, { -1026, 10, -4 }, { 11899, 10, -4 }, { 17001, 10, -4 }, { 19156, 10, -4 }, { -28582, 10, -4 }, { -21527, 10, -4 }, { -4615, 10, -4 }, { -22523, 10, -4 }, { 341, 10, -3 }, { -14746, 10, -4 }, { -6723, 10, -4 }, { 832, 10, -4 }, { -14542, 10, -4 }, { -16285, 10, -4 }, { 2035, 10, -3 }, { -358, 10, -4 }, { 17766, 10, -4 }, { 20935, 10, -4 }, { -16165, 10, -4 }, { 29828, 10, -4 }, { -7145, 10, -4 }, { 15841, 10, -4 }, { 26591, 10, -4 }, { 12541, 10, -4 }, { 9626, 10, -4 }, { 23445, 10, -4 }, { 25862, 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 "0333697100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 875096, 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 { 35595, 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 { "100830 39 18272362037426923144", "10290309 65 18059014973794127094", "10369192 42 16558755623994694390", "10816530 145 17988643051076692291", "11135609 187 17910100323137823925", "11443803 9 15503763106970460149", "12218070 45 17416685954789641935", "12596602 18 17895185602593157402", "12741549 16 17967532415887381981", "13073987 5 18337105675690386934", "13540713 4 18056773030539807806", "13560911 43 18263368143569746396", "14068700 675 17895198860772272807", "14395042 24 18334871493943436545", "14739800 52 18127951046168012370", "14856354 85 18341048631255515398", "15347590 135 18333733537039963018", "17627616 140 18120374517769120956", "18603816 31 14129068001863970977", "20721686 146 13829314718600555763", "21033648 144 18119804708108576980", "21639891 77 18261107504992772197", "22956985 138 17614285893844903383", "23576562 1 11239702098209561442", "24771293 8 17988369179204659401", "25019877 29 16630256904310336295", "2747138 104 18410018762287820330", "3418910 222 18334867155889415516", "392239 28 18410862100200518003", "4144715 1 18194969539450329270", "469060 322 18338255807195571849", "484985 159 10953748750846781901", "5104073 3 18190452771685409442", "58902169 19 12751235931240253410", "9896288 288 18336549309072218539", "9981440 41 18268145366366377315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61923, 10, -2 }, { 1996, 10, -2 }, { 533, 10, -2 }, { 178, 10, -2 }, { 3968, 10, -2 }, { 723, 10, -2 }, { 25, 10, -2 }, { -1177, 10, -2 }, { 1248, 10, -2 }, { -1282, 10, -2 }, { 157, 10, -2 }, { -83, 10, -2 }, { -55, 10, -2 }, { 36, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1328263, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 149, 60, 98, 126, 120, 122, 115, 188, 182, 58, 235, 55, 233, 163, 102, 54, 88, 10, 141, 206, 56, 70, 211, 191, 7, 219, 133, 170, 137, 144, 132, 52, 95, 181, 80, 35, 31, 165, 187, 208, 230, 236, 167, 199, 203, 131, 27, 150, 108, 44, 173, 209, 71, 41, 239, 46, 94, 128, 127, 176, 179, 195, 84, 38, 117, 225, 14, 223, 158, 107, 123, 64, 62, 227, 192, 61, 185, 138, 160, 101, 154, 49, 91, 213, 197, 121, 186, 65, 28, 216, 22, 74, 237, 143, 23, 174, 26, 224, 32, 166, 214, 9, 189, 15, 119, 207, 238, 53, 153, 155, 39, 43, 37, 202, 97, 196, 164, 204, 172, 59, 175, 66, 142, 68, 139, 231, 178, 93, 194, 86, 81, 152, 136, 82, 221, 222, 228, 146, 184, 63, 215, 45, 100, 13, 124, 226, 24, 129, 116, 156, 75, 130, 159, 200, 51, 96, 21, 183, 99, 157, 151, 57, 168, 161, 217, 135, 36, 42, 125, 134, 104, 69, 73, 90, 205, 48, 190, 140, 78, 145, 198, 234, 83, 171, 33, 212, 72, 112, 148, 220, 118, 169, 210, 111, 201, 5, 106, 113, 17, 162, 147, 77, 34, 50, 18, 12, 92, 76, 105, 30, 229, 89, 114, 180, 85, 29, 103, 40, 16, 232, 25, 6, 193, 110, 218, 177, 67, 3, 8, 20, 2, 47, 11, 4, 19, 109, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.04", "13 0.23", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.42", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.71", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 0.28", "7 -0.14", "8 -0.09", "9 0.33" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 9 12 13 rings", "6 12 13 19 20 22 23 rings", "6 21 25 26 27 28 29 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }