PC-Compounds ::= { { id { id cid 68467183 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 15, 42, 15, 21, 44, 23, 45, 7, 11, 29, 12, 14, 35, 8, 15, 26, 9, 27, 28, 10, 14, 12, 17, 13, 30, 31, 18, 16, 32, 33, 34, 21, 22, 19, 36, 20, 37, 20, 38, 39, 24, 23, 40, 25, 25, 41, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 15, below 26, parity clockwise, 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 }, conformers { { x { { -12316, 10, -4 }, { -5263, 10, -4 }, { 41403, 10, -4 }, { 68985, 10, -4 }, { 5487, 10, -4 }, { -44254, 10, -4 }, { -5923, 10, -4 }, { -18627, 10, -4 }, { -30609, 10, -4 }, { -43127, 10, -4 }, { 18016, 10, -4 }, { -51507, 10, -4 }, { 29991, 10, -4 }, { -31614, 10, -4 }, { -7784, 10, -4 }, { 43043, 10, -4 }, { -48147, 10, -4 }, { -64709, 10, -4 }, { -61334, 10, -4 }, { -6947, 10, -3 }, { 48123, 10, -4 }, { 50054, 10, -4 }, { 62143, 10, -4 }, { 60215, 10, -4 }, { 67224, 10, -4 }, { -3731, 10, -4 }, { -16675, 10, -4 }, { -20594, 10, -4 }, { 5233, 10, -4 }, { 18583, 10, -4 }, { 18593, 10, -4 }, { 29829, 10, -4 }, { 29339, 10, -4 }, { -24502, 10, -4 }, { -47763, 10, -4 }, { -41968, 10, -4 }, { -7105, 10, -3 }, { -6526, 10, -3 }, { -79682, 10, -4 }, { 461, 10, -2 }, { 64289, 10, -4 }, { -1337, 10, -3 }, { 76637, 10, -4 }, { 46425, 10, -4 }, { 64034, 10, -4 } }, y { { -8323, 10, -4 }, { -22102, 10, -4 }, { 24269, 10, -4 }, { -20977, 10, -4 }, { -402, 10, -4 }, { 16323, 10, -4 }, { 1902, 10, -4 }, { 5406, 10, -4 }, { 7868, 10, -4 }, { 1176, 10, -4 }, { 1294, 10, -4 }, { 6668, 10, -4 }, { -1147, 10, -4 }, { 17122, 10, -4 }, { -10814, 10, -4 }, { 365, 10, -4 }, { -9059, 10, -4 }, { 242, 10, -3 }, { -13409, 10, -4 }, { -7743, 10, -4 }, { 13009, 10, -4 }, { -11057, 10, -4 }, { -9834, 10, -4 }, { 14233, 10, -4 }, { 2813, 10, -4 }, { 10199, 10, -4 }, { 14381, 10, -4 }, { -2688, 10, -4 }, { 623, 10, -3 }, { 11427, 10, -4 }, { -5691, 10, -4 }, { 5792, 10, -4 }, { -11197, 10, -4 }, { 24221, 10, -4 }, { 21999, 10, -4 }, { -13608, 10, -4 }, { 6824, 10, -4 }, { -21301, 10, -4 }, { -11275, 10, -4 }, { -20924, 10, -4 }, { 24021, 10, -4 }, { -16569, 10, -4 }, { 3828, 10, -4 }, { 32068, 10, -4 }, { -28843, 10, -4 } }, z { { 18216, 10, -4 }, { 1636, 10, -4 }, { -6587, 10, -4 }, { 8633, 10, -4 }, { -11277, 10, -4 }, { 13001, 10, -4 }, { -2445, 10, -4 }, { -10609, 10, -4 }, { -2329, 10, -4 }, { -3339, 10, -4 }, { -4074, 10, -4 }, { 6389, 10, -4 }, { -13263, 10, -4 }, { 7802, 10, -4 }, { 5654, 10, -4 }, { -5865, 10, -4 }, { -1162, 10, -3 }, { 8256, 10, -4 }, { -9867, 10, -4 }, { -75, 10, -4 }, { -2887, 10, -4 }, { -1996, 10, -4 }, { 4853, 10, -4 }, { 3962, 10, -4 }, { 7831, 10, -4 }, { 4405, 10, -4 }, { -16634, 10, -4 }, { -17756, 10, -4 }, { -19021, 10, -4 }, { 95, 10, -4 }, { 4369, 10, -4 }, { -2177, 10, -3 }, { -17641, 10, -4 }, { 11791, 10, -4 }, { 20592, 10, -4 }, { -19307, 10, -4 }, { 15877, 10, -4 }, { -16225, 10, -4 }, { 1114, 10, -4 }, { -4285, 10, -4 }, { 635, 10, -3 }, { 23423, 10, -4 }, { 13164, 10, -4 }, { -3666, 10, -4 }, { 5767, 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 "0414B9EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 4489, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61046, 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 { "10 15 17418089940578883508", "10595046 47 18202567267560432871", "11135926 11 18040149609794398099", "11315181 36 18272932739722187917", "11524674 6 15791733022871690435", "11724838 91 18271803562459997100", "11991303 11 16515978059096724699", "12166972 35 18259705605586080828", "12236239 1 18411421713618413237", "12596602 18 18413669093509895840", "13533116 47 18334857191485406962", "13668630 136 16805045125010207835", "13914758 101 17385716968425721845", "14251758 9 16515405174930588074", "14251764 18 18411418427942103380", "14849402 71 18129379461506395192", "14856354 85 17703507787899658599", "14933364 13 17346602975774810180", "15183329 4 18410295817679489978", "15716309 27 18412262835423184887", "1577012 14 18413395336489663292", "19377110 9 18201438060555405759", "20567600 75 15285353998913605171", "21315764 268 18261108591092237300", "23081809 10 18260276239035248804", "23536379 177 18131634469406526502", "23559900 14 17895759628856187293", "23569917 315 18113345219077611499", "23569943 247 17751913623824853890", "23622692 88 16370728140613155266", "29717793 49 11097850775364423696", "34797466 226 16056887969840080492", "3663271 9 18272651229710408442", "4073 2 18042408100876603642", "4325135 7 18131914875305710789", "4340502 62 17489588944208560334", "59755656 215 15719386218330898290", "9996256 80 18343299275358156013" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 2119, 10, -2 }, { 18, 10, -1 }, { 121, 10, -2 }, { 859, 10, -2 }, { 1, 10, -1 }, { 8, 10, -2 }, { -198, 10, -2 }, { 318, 10, -2 }, { 98, 10, -2 }, { 23, 10, -2 }, { -31, 10, -2 }, { -6, 10, -2 }, { -167, 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 { 1040041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 218, 15, 41, 71, 240, 11, 116, 224, 21, 188, 90, 121, 92, 168, 81, 195, 101, 176, 70, 228, 10, 231, 8, 131, 109, 59, 222, 122, 38, 3, 103, 62, 192, 118, 88, 68, 80, 223, 164, 63, 198, 189, 214, 200, 18, 69, 105, 54, 249, 217, 14, 171, 113, 45, 234, 157, 100, 46, 17, 146, 243, 136, 183, 73, 39, 145, 144, 36, 83, 169, 163, 114, 4, 22, 74, 225, 32, 143, 156, 87, 117, 193, 19, 196, 55, 94, 165, 126, 159, 226, 160, 56, 167, 119, 91, 85, 23, 86, 79, 2, 58, 111, 186, 112, 53, 98, 89, 201, 43, 221, 33, 30, 239, 25, 50, 139, 124, 227, 123, 129, 179, 194, 102, 31, 199, 235, 158, 211, 93, 12, 110, 47, 191, 148, 150, 57, 210, 135, 190, 125, 132, 137, 229, 64, 154, 216, 245, 40, 153, 142, 177, 65, 29, 133, 244, 141, 247, 42, 162, 20, 166, 48, 149, 120, 97, 175, 35, 16, 213, 72, 204, 242, 205, 187, 66, 61, 9, 138, 219, 107, 60, 182, 232, 99, 151, 208, 206, 24, 161, 184, 152, 26, 95, 134, 203, 170, 241, 127, 7, 147, 230, 44, 13, 76, 28, 185, 181, 67, 82, 155, 51, 75, 27, 96, 52, 84, 173, 246, 130, 77, 34, 140, 233, 197, 115, 215, 207, 128, 5, 220, 104, 236, 174, 212, 248, 78, 108, 209, 106, 238, 6, 178, 37, 172, 237, 180, 202, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.65", "11 0.27", "12 -0.15", "13 0.14", "14 -0.3", "15 0.66", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "29 0.36", "3 -0.53", "34 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.5", "43 0.15", "44 0.45", "45 0.45", "5 -0.9", "6 0.03", "7 0.33", "8 0.18", "9 -0.18" } }, { 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 { 7, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 1 2 15 anion", "5 6 9 10 12 14 rings", "6 10 12 17 18 19 20 rings", "6 16 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }