PC-Compounds ::= { { id { id cid 24881333 }, 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, 61, 62 }, element { br, o, o, o, o, n, n, n, n, 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, 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, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 18, 58, 19, 24, 10, 62, 8, 17, 20, 19, 23, 50, 9, 29, 24, 60, 12, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 19, 43, 44, 24, 45, 46, 18, 47, 48, 22, 49, 21, 29, 25, 26, 30, 31, 27, 28, 27, 51, 28, 52, 53, 54, 55, 32, 56, 33, 57, 34, 34, 59, 61 }, order { single, single, single, double, double, 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, double, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 17, bottom 22, below 49, 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, 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, 61, 62 }, conformers { { x { { 9522, 10, -4 }, { -38047, 10, -4 }, { 13261, 10, -4 }, { 73085, 10, -4 }, { 84791, 10, -4 }, { -52849, 10, -4 }, { 2104, 10, -4 }, { -64945, 10, -4 }, { -68042, 10, -4 }, { 81537, 10, -4 }, { 41221, 10, -4 }, { 5516, 10, -3 }, { 38127, 10, -4 }, { 58382, 10, -4 }, { 24394, 10, -4 }, { 7237, 10, -3 }, { -46808, 10, -4 }, { -40275, 10, -4 }, { 12776, 10, -4 }, { -47875, 10, -4 }, { -35109, 10, -4 }, { -27061, 10, -4 }, { -10419, 10, -4 }, { 75645, 10, -4 }, { -25457, 10, -4 }, { -32417, 10, -4 }, { -13111, 10, -4 }, { -20072, 10, -4 }, { -57691, 10, -4 }, { -16703, 10, -4 }, { -25234, 10, -4 }, { -4518, 10, -4 }, { -1305, 10, -3 }, { -2693, 10, -4 }, { 33802, 10, -4 }, { 40574, 10, -4 }, { 55762, 10, -4 }, { 62665, 10, -4 }, { 38672, 10, -4 }, { 45759, 10, -4 }, { 50956, 10, -4 }, { 57517, 10, -4 }, { 24146, 10, -4 }, { 22895, 10, -4 }, { 73281, 10, -4 }, { 7989, 10, -3 }, { -54926, 10, -4 }, { -39981, 10, -4 }, { -47229, 10, -4 }, { 3199, 10, -4 }, { -27373, 10, -4 }, { -39862, 10, -4 }, { -6141, 10, -4 }, { -18116, 10, -4 }, { -57897, 10, -4 }, { -18026, 10, -4 }, { -33216, 10, -4 }, { -32602, 10, -4 }, { -11632, 10, -4 }, { 84765, 10, -4 }, { 6735, 10, -4 }, { 7696, 10, -3 } }, y { { -6208, 10, -4 }, { -34851, 10, -4 }, { 28508, 10, -4 }, { -25383, 10, -4 }, { -32857, 10, -4 }, { -5237, 10, -4 }, { 29526, 10, -4 }, { -8567, 10, -4 }, { 295, 10, -4 }, { -19471, 10, -4 }, { 1957, 10, -3 }, { 16178, 10, -4 }, { 3448, 10, -3 }, { 1333, 10, -4 }, { 38222, 10, -4 }, { -2297, 10, -4 }, { -13148, 10, -4 }, { -2609, 10, -3 }, { 31436, 10, -4 }, { 5819, 10, -4 }, { 11876, 10, -4 }, { -23776, 10, -4 }, { 23583, 10, -4 }, { -16945, 10, -4 }, { 1294, 10, -3 }, { 16665, 10, -4 }, { 18794, 10, -4 }, { 22518, 10, -4 }, { 9174, 10, -4 }, { -17219, 10, -4 }, { -282, 10, -2 }, { -15088, 10, -4 }, { -26068, 10, -4 }, { -19512, 10, -4 }, { 13538, 10, -4 }, { 16859, 10, -4 }, { 18708, 10, -4 }, { 22248, 10, -4 }, { 37161, 10, -4 }, { 40403, 10, -4 }, { -4781, 10, -4 }, { -1259, 10, -4 }, { 35867, 10, -4 }, { 49039, 10, -4 }, { -121, 10, -4 }, { 3842, 10, -4 }, { -15781, 10, -4 }, { -713, 10, -3 }, { -31281, 10, -4 }, { 32743, 10, -4 }, { 9214, 10, -4 }, { 16134, 10, -4 }, { 19212, 10, -4 }, { 26243, 10, -4 }, { 17376, 10, -4 }, { -13885, 10, -4 }, { -33309, 10, -4 }, { -423, 10, -2 }, { -29503, 10, -4 }, { -12579, 10, -4 }, { -17918, 10, -4 }, { -35591, 10, -4 } }, z { { 10213, 10, -4 }, { 19041, 10, -4 }, { -12767, 10, -4 }, { -12504, 10, -4 }, { 10749, 10, -4 }, { 2665, 10, -4 }, { 7866, 10, -4 }, { -2124, 10, -4 }, { -11524, 10, -4 }, { 8191, 10, -4 }, { 2379, 10, -4 }, { -2954, 10, -4 }, { 723, 10, -4 }, { -102, 10, -3 }, { 6286, 10, -4 }, { -5981, 10, -4 }, { 13104, 10, -4 }, { 7976, 10, -4 }, { -867, 10, -4 }, { -3517, 10, -4 }, { -604, 10, -4 }, { 992, 10, -4 }, { 5013, 10, -4 }, { -3938, 10, -4 }, { -10617, 10, -4 }, { 12218, 10, -4 }, { -7807, 10, -4 }, { 15026, 10, -4 }, { -12502, 10, -4 }, { 7648, 10, -4 }, { -12109, 10, -4 }, { 1201, 10, -4 }, { -18556, 10, -4 }, { -11901, 10, -4 }, { -2968, 10, -4 }, { 12986, 10, -4 }, { -13607, 10, -4 }, { 2253, 10, -4 }, { -9899, 10, -4 }, { 5914, 10, -4 }, { -63, 10, -2 }, { 9607, 10, -4 }, { 16992, 10, -4 }, { 5306, 10, -4 }, { -16691, 10, -4 }, { -878, 10, -4 }, { 20028, 10, -4 }, { 19108, 10, -4 }, { 1269, 10, -4 }, { 17458, 10, -4 }, { -20654, 10, -4 }, { 20125, 10, -4 }, { -16057, 10, -4 }, { 25049, 10, -4 }, { -19525, 10, -4 }, { 1791, 10, -3 }, { -17425, 10, -4 }, { 15968, 10, -4 }, { -28761, 10, -4 }, { 14884, 10, -4 }, { -1707, 10, -3 }, { 15821, 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 "017BA8B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700245, 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 { 60896, 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 { "10254770 206 18341601587267963402", "11756154 67 18410299073871485524", "12402354 99 17677042439955686386", "12422481 6 18197504123778112269", "12655364 131 17915760694906217947", "13165053 137 18124318199156783018", "15183329 4 18341899567951490750", "15230672 131 18115298973613252424", "16728300 4 18126292071768463183", "20721686 56 18411418448736496671", "21057603 238 17749110019888224131", "21279426 13 18263641925716399049", "23559900 14 18196086866608178897", "32027 91 18341328989382408112", "3383291 50 18273493464213046438", "338550 245 18045219598668190957", "373842 8 18343308054862295998", "4144715 1 18044664328142558578", "5265222 85 17617106144895878629", "6437827 68 18338516468671413093", "9896288 288 17773039644187723008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65726, 10, -2 }, { 1949, 10, -2 }, { 505, 10, -2 }, { 144, 10, -2 }, { 3958, 10, -2 }, { 62, 10, -2 }, { 1, 10, -2 }, { -141, 10, -1 }, { -78, 10, -2 }, { 412, 10, -2 }, { 55, 10, -2 }, { -103, 10, -2 }, { -62, 10, -2 }, { 33, 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 { 136392, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3808, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 71, 62, 47, 103, 14, 3, 49, 93, 119, 84, 94, 102, 42, 80, 83, 50, 99, 10, 125, 64, 36, 106, 96, 9, 54, 81, 67, 20, 116, 17, 51, 113, 90, 61, 72, 105, 21, 70, 118, 66, 5, 111, 38, 48, 123, 34, 109, 79, 58, 46, 77, 12, 60, 88, 26, 2, 98, 76, 101, 122, 115, 40, 112, 108, 32, 117, 120, 100, 104, 95, 75, 121, 97, 35, 4, 7, 110, 87, 37, 92, 43, 33, 59, 24, 114, 91, 23, 8, 124, 65, 22, 6, 30, 68, 44, 107, 52, 15, 85, 19, 13, 41, 31, 56, 73, 11, 29, 27, 55, 74, 57, 28, 69, 63, 78, 39, 45, 25, 16, 82, 89, 18, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.11", "10 -0.39", "15 0.06", "16 0.06", "17 0.26", "18 0.42", "19 0.57", "2 -0.68", "20 -0.2", "21 0.05", "22 -0.14", "23 0.12", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.44", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 0.31", "60 0.37", "61 0.15", "62 0.4", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { "12", "1 1 hydrophobe", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 11 13 15 hydrophobe", "3 12 14 16 hydrophobe", "5 6 8 9 20 29 rings", "6 21 23 25 26 27 28 rings", "6 22 30 31 32 33 34 rings" } } }, count { heavy-atom 34, 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 9 } } }