PC-Compounds ::= { { id { id cid 66218140 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 6, 8, 10, 23, 10, 5, 21, 22, 6, 7, 11, 12, 13, 16, 17, 18, 9, 14, 15, 10, 19, 20 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 11, parity any, 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 }, conformers { { x { { -7175, 10, -4 }, { 42064, 10, -4 }, { 28177, 10, -4 }, { -37937, 10, -4 }, { -26855, 10, -4 }, { -21013, 10, -4 }, { -32184, 10, -4 }, { 5712, 10, -4 }, { 19179, 10, -4 }, { 30033, 10, -4 }, { -1932, 10, -3 }, { -28711, 10, -4 }, { -17687, 10, -4 }, { 2794, 10, -4 }, { 6579, 10, -4 }, { -39434, 10, -4 }, { -24131, 10, -4 }, { -37176, 10, -4 }, { 22315, 10, -4 }, { 18489, 10, -4 }, { -34491, 10, -4 }, { -41624, 10, -4 }, { 4897, 10, -3 } }, y { { -14218, 10, -4 }, { -2313, 10, -4 }, { 14767, 10, -4 }, { 12546, 10, -4 }, { 415, 10, -3 }, { -3288, 10, -4 }, { -5219, 10, -4 }, { -1631, 10, -4 }, { -7628, 10, -4 }, { 2834, 10, -4 }, { 10764, 10, -4 }, { -9629, 10, -4 }, { 3702, 10, -4 }, { 5739, 10, -4 }, { 3601, 10, -4 }, { -12362, 10, -4 }, { -1088, 10, -3 }, { 445, 10, -4 }, { -14965, 10, -4 }, { -12569, 10, -4 }, { 19271, 10, -4 }, { 18008, 10, -4 }, { 4624, 10, -4 } }, z { { 5088, 10, -4 }, { -4575, 10, -4 }, { 1006, 10, -4 }, { 2176, 10, -4 }, { -2495, 10, -4 }, { 9581, 10, -4 }, { -1334, 10, -3 }, { 3698, 10, -4 }, { -104, 10, -4 }, { -1032, 10, -4 }, { -6909, 10, -4 }, { 14142, 10, -4 }, { 17339, 10, -4 }, { -3852, 10, -4 }, { 13287, 10, -4 }, { -9274, 10, -4 }, { -1812, 10, -3 }, { -21291, 10, -4 }, { 7412, 10, -4 }, { -9866, 10, -4 }, { 9016, 10, -4 }, { -56, 10, -2 }, { -5223, 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 "03F2689C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 53703, 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 { 30504, 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 { "11127187 94 15625932158534790605", "12251169 10 12324250468089854707", "124424 183 18113334211275754474", "12932764 1 17095235951737211858", "14325111 11 18408042918043018691", "14390081 3 18260265256840419099", "14445660 50 11025795375268859143", "15775835 57 18412261705809843231", "177051 138 10159699092501940288", "18186145 218 18334572434356973646", "190213 19 16630807707636839668", "20211469 26 8286193934176465577", "20281407 28 10087645900673719355", "20653085 51 18413392029522626683", "20671657 53 15195563515554769771", "20765181 27 17748820834605583022", "20871999 31 17417799661362288981", "21119208 17 17561082479779767861", "21293036 1 18131347539979741907", "23402539 116 18272927202965972468", "23402655 69 18201721717212030932", "23500284 214 17967821522308989369", "3248919 1 17489602176891911890", "528716 315 16917067776347801719", "6333449 129 18114181973089708603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19293, 10, -2 }, { 75, 10, -1 }, { 128, 10, -2 }, { 96, 10, -2 }, { 252, 10, -2 }, { 3, 10, -2 }, { -16, 10, -2 }, { 228, 10, -2 }, { -15, 10, -1 }, { -15, 10, -2 }, { 16, 10, -2 }, { -77, 10, -2 }, { -13, 10, -2 }, { -6, 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 { 340317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 127, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 205, 195, 68, 39, 168, 13, 236, 106, 151, 19, 139, 182, 11, 156, 159, 14, 146, 118, 158, 92, 189, 40, 113, 221, 7, 216, 181, 29, 225, 137, 230, 5, 123, 155, 4, 154, 217, 169, 70, 197, 75, 206, 149, 17, 170, 161, 104, 105, 21, 239, 9, 178, 125, 99, 148, 43, 109, 38, 30, 134, 234, 192, 53, 140, 49, 115, 12, 147, 84, 186, 117, 143, 46, 101, 187, 210, 37, 208, 228, 111, 183, 131, 176, 133, 112, 129, 172, 25, 196, 198, 65, 199, 209, 66, 177, 200, 211, 10, 103, 35, 231, 153, 98, 233, 97, 44, 223, 119, 194, 108, 61, 128, 87, 184, 90, 95, 164, 126, 202, 59, 203, 138, 96, 237, 226, 93, 215, 116, 135, 76, 57, 229, 201, 188, 50, 100, 62, 142, 23, 132, 63, 180, 145, 33, 167, 3, 51, 235, 60, 89, 22, 58, 83, 124, 213, 69, 152, 160, 193, 79, 86, 52, 179, 121, 204, 136, 227, 130, 173, 102, 78, 171, 141, 54, 190, 48, 91, 238, 82, 107, 212, 232, 191, 26, 175, 110, 150, 77, 27, 222, 174, 67, 114, 6, 42, 16, 15, 24, 218, 64, 56, 18, 94, 220, 207, 165, 1, 81, 127, 34, 73, 85, 157, 120, 20, 47, 31, 219, 144, 162, 88, 185, 32, 74, 36, 8, 55, 45, 214, 166, 80, 41, 122, 224, 28, 72, 71, 163 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.46", "10 0.66", "2 -0.65", "21 0.36", "22 0.36", "23 0.5", "3 -0.57", "4 -0.99", "5 0.27", "6 0.23", "8 0.23", "9 0.06" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion", "4 1 6 8 9 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }