PC-Compounds ::= { { id { id cid 11141755 }, 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, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 35, 23, 55, 23, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 33, 34, 12, 36, 13, 14, 37, 38, 16, 41, 42, 15, 39, 40, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 31, right 10, rtop 12, rbottom 36, parity same, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 12, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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 }, conformers { { x { { 48842, 10, -4 }, { -60138, 10, -4 }, { -5603, 10, -3 }, { 36481, 10, -4 }, { 37237, 10, -4 }, { 34639, 10, -4 }, { 49024, 10, -4 }, { 30178, 10, -4 }, { 49622, 10, -4 }, { 17362, 10, -4 }, { -30444, 10, -4 }, { 582, 10, -3 }, { -16537, 10, -4 }, { -38952, 10, -4 }, { -15653, 10, -4 }, { -2773, 10, -4 }, { -2075, 10, -4 }, { -9433, 10, -4 }, { 995, 10, -4 }, { -4739, 10, -4 }, { -11168, 10, -4 }, { -9837, 10, -4 }, { -5242, 10, -3 }, { 28414, 10, -4 }, { 37917, 10, -4 }, { 27856, 10, -4 }, { 27677, 10, -4 }, { 44149, 10, -4 }, { 58448, 10, -4 }, { 48435, 10, -4 }, { 37942, 10, -4 }, { 58186, 10, -4 }, { 50665, 10, -4 }, { 40536, 10, -4 }, { 49816, 10, -4 }, { 15143, 10, -4 }, { -29182, 10, -4 }, { -35824, 10, -4 }, { -11007, 10, -4 }, { -11287, 10, -4 }, { -391, 10, -4 }, { 8835, 10, -4 }, { -40658, 10, -4 }, { -33745, 10, -4 }, { -20683, 10, -4 }, { -787, 10, -3 }, { 3155, 10, -4 }, { 5768, 10, -4 }, { -9782, 10, -4 }, { 8541, 10, -4 }, { 6492, 10, -4 }, { -1122, 10, -3 }, { -19068, 10, -4 }, { -1677, 10, -3 }, { -68856, 10, -4 } }, y { { -7875, 10, -4 }, { -3014, 10, -4 }, { -9086, 10, -4 }, { -4115, 10, -4 }, { 10881, 10, -4 }, { -12851, 10, -4 }, { 15268, 10, -4 }, { -26739, 10, -4 }, { 3029, 10, -3 }, { -30393, 10, -4 }, { 2409, 10, -4 }, { -2097, 10, -3 }, { 8755, 10, -4 }, { 2835, 10, -4 }, { 23379, 10, -4 }, { -24878, 10, -4 }, { 20983, 10, -4 }, { 28934, 10, -4 }, { -4561, 10, -4 }, { -17962, 10, -4 }, { 1689, 10, -3 }, { 5516, 10, -4 }, { -3697, 10, -4 }, { -5819, 10, -4 }, { 1634, 10, -3 }, { 14018, 10, -4 }, { -8245, 10, -4 }, { -13818, 10, -4 }, { 12101, 10, -4 }, { 103, 10, -2 }, { -34164, 10, -4 }, { 32845, 10, -4 }, { 35643, 10, -4 }, { 33841, 10, -4 }, { -2547, 10, -4 }, { -40668, 10, -4 }, { -802, 10, -3 }, { 7456, 10, -4 }, { 27, 10, -2 }, { 742, 10, -3 }, { -21662, 10, -4 }, { -10502, 10, -4 }, { 13228, 10, -4 }, { -2402, 10, -4 }, { 30097, 10, -4 }, { -34464, 10, -4 }, { 127, 10, -2 }, { 27459, 10, -4 }, { 3973, 10, -3 }, { -1211, 10, -4 }, { -5839, 10, -4 }, { -22508, 10, -4 }, { 23767, 10, -4 }, { 355, 10, -3 }, { -7313, 10, -4 } }, z { { -1748, 10, -3 }, { 4882, 10, -4 }, { -16629, 10, -4 }, { -11312, 10, -4 }, { -8119, 10, -4 }, { 1159, 10, -4 }, { 589, 10, -4 }, { -2511, 10, -4 }, { 2872, 10, -4 }, { -4041, 10, -4 }, { -17084, 10, -4 }, { -226, 10, -3 }, { -15627, 10, -4 }, { -4394, 10, -4 }, { -12194, 10, -4 }, { 941, 10, -3 }, { 8722, 10, -4 }, { -1679, 10, -4 }, { 24342, 10, -4 }, { 20751, 10, -4 }, { 19932, 10, -4 }, { 2692, 10, -3 }, { -6248, 10, -4 }, { -18539, 10, -4 }, { -17623, 10, -4 }, { -3382, 10, -4 }, { 8206, 10, -4 }, { 6556, 10, -4 }, { -4026, 10, -4 }, { 1034, 10, -3 }, { -417, 10, -3 }, { 9189, 10, -4 }, { -6618, 10, -4 }, { 7838, 10, -4 }, { -25557, 10, -4 }, { -6812, 10, -4 }, { -20267, 10, -4 }, { -25215, 10, -4 }, { -8404, 10, -4 }, { -25177, 10, -4 }, { -1129, 10, -3 }, { -1854, 10, -4 }, { -1387, 10, -4 }, { 3696, 10, -4 }, { -19125, 10, -4 }, { 8521, 10, -4 }, { 3927, 10, -4 }, { 12847, 10, -4 }, { -465, 10, -4 }, { 17274, 10, -4 }, { 33765, 10, -4 }, { 28235, 10, -4 }, { 22875, 10, -4 }, { 35061, 10, -4 }, { 3563, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AA027B0000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 171983, 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 { 35579, 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 { "11135609 12 10879999026331547166", "11374522 184 17771898609411844688", "12166972 35 18270673144353541354", "13135754 10 15554170255815680627", "1361 2 18336829796291068108", "14251732 17 9079116670338335895", "14251757 17 17822013090658398191", "14251764 3 15719683060684652885", "14251764 30 16558742395727785199", "14787075 74 18260265252835940327", "14932701 244 17560507418445755962", "14957384 54 12686536190799285274", "15848702 105 18114457881609611379", "17492 54 18186802491353244303", "19930381 70 18409727327123701252", "20429585 67 18333737897021929377", "21095088 737 18412552007176527148", "21591331 117 17346594145675535871", "238 59 18263927644605679176", "57359948 33 15359909662950312351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1081, 10, -2 }, { 37, 10, -1 }, { 228, 10, -2 }, { 383, 10, -2 }, { 0, 10, 0 }, { 132, 10, -2 }, { -159, 10, -2 }, { -557, 10, -2 }, { -336, 10, -2 }, { 23, 10, -2 }, { 118, 10, -2 }, { -3, 10, -2 }, { 57, 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 { 862552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2789, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 137, 204, 6, 121, 253, 72, 184, 234, 170, 196, 70, 171, 2, 118, 58, 141, 85, 240, 1, 161, 236, 167, 36, 222, 67, 192, 210, 19, 206, 5, 197, 13, 82, 102, 77, 239, 28, 111, 43, 227, 68, 99, 30, 163, 100, 88, 245, 38, 218, 179, 52, 229, 198, 153, 128, 223, 18, 83, 48, 242, 173, 169, 144, 105, 35, 195, 32, 92, 136, 194, 147, 61, 225, 254, 220, 45, 44, 155, 4, 175, 91, 10, 34, 135, 216, 79, 31, 199, 134, 14, 219, 243, 106, 191, 75, 89, 193, 209, 166, 116, 129, 126, 87, 164, 201, 59, 145, 139, 122, 158, 130, 157, 176, 252, 177, 56, 64, 230, 84, 86, 228, 251, 127, 9, 96, 71, 246, 98, 182, 214, 33, 255, 69, 207, 21, 183, 49, 47, 180, 232, 39, 76, 224, 148, 205, 211, 138, 123, 187, 63, 93, 124, 8, 212, 66, 250, 146, 90, 200, 202, 213, 125, 113, 178, 140, 24, 221, 185, 156, 186, 73, 174, 74, 60, 81, 17, 159, 133, 55, 226, 22, 12, 165, 27, 244, 114, 23, 101, 110, 238, 107, 152, 249, 241, 29, 217, 120, 117, 42, 50, 20, 247, 131, 181, 190, 162, 25, 115, 208, 231, 143, 11, 108, 160, 112, 65, 154, 119, 142, 189, 132, 104, 16, 95, 203, 80, 237, 103, 51, 97, 40, 149, 215, 46, 168, 26, 233, 248, 109, 172, 7, 188, 62, 37, 94, 151, 53, 3, 54, 41, 57, 235, 150, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.29", "12 0.28", "13 0.14", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "31 0.15", "35 0.4", "36 0.15", "4 0.28", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.14", "8 -0.29" } }, { 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 { 14, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 11 13 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }