PC-Compounds ::= { { id { id cid 53383616 }, 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, 63, 64 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29 }, aid2 { 10, 13, 4, 29, 27, 26, 6, 7, 12, 30, 8, 31, 32, 10, 33, 34, 9, 35, 36, 10, 11, 13, 14, 37, 38, 39, 20, 40, 41, 42, 16, 17, 43, 44, 18, 45, 46, 19, 47, 48, 21, 49, 50, 22, 51, 52, 25, 53, 23, 54, 55, 24, 56, 57, 28, 58, 59, 26, 29, 27, 60, 27, 61, 62, 63, 64 }, order { single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 12, below 30, parity any, type tetrahedral }, planar { left 20, ltop 13, lbottom 53, right 25, rtop 60, rbottom 27, parity opposite, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 4176, 10, -3 }, { -3613, 10, -4 }, { -8034, 10, -4 }, { 3761, 10, -4 }, { 75886, 10, -4 }, { 76138, 10, -4 }, { 6556, 10, -3 }, { 62453, 10, -4 }, { 51449, 10, -4 }, { 53175, 10, -4 }, { 3793, 10, -3 }, { 8978, 10, -3 }, { 32468, 10, -4 }, { 31135, 10, -4 }, { -56487, 10, -4 }, { -68639, 10, -4 }, { -49472, 10, -4 }, { -75131, 10, -4 }, { -36876, 10, -4 }, { 18611, 10, -4 }, { -87049, 10, -4 }, { -29988, 10, -4 }, { -94105, 10, -4 }, { -17632, 10, -4 }, { 13973, 10, -4 }, { -4824, 10, -4 }, { -387, 10, -4 }, { -105506, 10, -4 }, { -16335, 10, -4 }, { 72936, 10, -4 }, { 7909, 10, -3 }, { 83708, 10, -4 }, { 6953, 10, -3 }, { 63505, 10, -4 }, { 60851, 10, -4 }, { 62512, 10, -4 }, { 97005, 10, -4 }, { 89658, 10, -4 }, { 93358, 10, -4 }, { 37749, 10, -4 }, { 22425, 10, -4 }, { 27748, 10, -4 }, { -49294, 10, -4 }, { -59604, 10, -4 }, { -65533, 10, -4 }, { -7596, 10, -3 }, { -56505, 10, -4 }, { -46742, 10, -4 }, { -78463, 10, -4 }, { -67745, 10, -4 }, { -39578, 10, -4 }, { -29918, 10, -4 }, { 11964, 10, -4 }, { -83604, 10, -4 }, { -94301, 10, -4 }, { -37107, 10, -4 }, { -2737, 10, -3 }, { -86815, 10, -4 }, { -98009, 10, -4 }, { 20515, 10, -4 }, { -113182, 10, -4 }, { -101874, 10, -4 }, { -11018, 10, -3 }, { -23025, 10, -4 } }, y { { -1281, 10, -4 }, { -47169, 10, -4 }, { -5685, 10, -4 }, { -35597, 10, -4 }, { 11622, 10, -4 }, { 21551, 10, -4 }, { 244, 10, -4 }, { 28326, 10, -4 }, { 18395, 10, -4 }, { 5985, 10, -4 }, { 18889, 10, -4 }, { 5794, 10, -4 }, { 6703, 10, -4 }, { 30214, 10, -4 }, { -149, 10, -4 }, { 6623, 10, -4 }, { -10067, 10, -4 }, { 16588, 10, -4 }, { -16284, 10, -4 }, { 2153, 10, -4 }, { 23636, 10, -4 }, { -26278, 10, -4 }, { 33503, 10, -4 }, { -32615, 10, -4 }, { -9946, 10, -4 }, { -27048, 10, -4 }, { -13892, 10, -4 }, { 41054, 10, -4 }, { -45269, 10, -4 }, { 17277, 10, -4 }, { 16132, 10, -4 }, { 29307, 10, -4 }, { -722, 10, -3 }, { -4826, 10, -4 }, { 36029, 10, -4 }, { 33304, 10, -4 }, { 1375, 10, -3 }, { -985, 10, -4 }, { 187, 10, -4 }, { 38868, 10, -4 }, { 33422, 10, -4 }, { 2736, 10, -3 }, { 7544, 10, -4 }, { -5395, 10, -4 }, { 11832, 10, -4 }, { -993, 10, -4 }, { -18035, 10, -4 }, { -4934, 10, -4 }, { 11335, 10, -4 }, { 24063, 10, -4 }, { -21387, 10, -4 }, { -8292, 10, -4 }, { 9308, 10, -4 }, { 28987, 10, -4 }, { 16139, 10, -4 }, { -34223, 10, -4 }, { -21367, 10, -4 }, { 40773, 10, -4 }, { 28107, 10, -4 }, { -17181, 10, -4 }, { 34135, 10, -4 }, { 46898, 10, -4 }, { 47932, 10, -4 }, { -53659, 10, -4 } }, z { { 2402, 10, -4 }, { 6615, 10, -4 }, { -10368, 10, -4 }, { 4417, 10, -4 }, { 10565, 10, -4 }, { -1384, 10, -4 }, { 8391, 10, -4 }, { -3764, 10, -4 }, { -2968, 10, -4 }, { 2718, 10, -4 }, { -7046, 10, -4 }, { 13053, 10, -4 }, { -3573, 10, -4 }, { -13649, 10, -4 }, { 3893, 10, -4 }, { -2483, 10, -4 }, { -5441, 10, -4 }, { 7163, 10, -4 }, { 687, 10, -4 }, { -5672, 10, -4 }, { 642, 10, -4 }, { -8687, 10, -4 }, { 9968, 10, -4 }, { -2802, 10, -4 }, { -221, 10, -3 }, { -1215, 10, -4 }, { -4843, 10, -4 }, { 3314, 10, -4 }, { 2276, 10, -4 }, { 19516, 10, -4 }, { -10471, 10, -4 }, { 284, 10, -4 }, { 1407, 10, -4 }, { 17882, 10, -4 }, { 3876, 10, -4 }, { -13521, 10, -4 }, { 15154, 10, -4 }, { 21651, 10, -4 }, { 4352, 10, -4 }, { -14714, 10, -4 }, { -7841, 10, -4 }, { -23663, 10, -4 }, { 6968, 10, -4 }, { 13009, 10, -4 }, { -1162, 10, -3 }, { -5424, 10, -4 }, { -8155, 10, -4 }, { -14744, 10, -4 }, { 16194, 10, -4 }, { 10298, 10, -4 }, { 10024, 10, -4 }, { 3486, 10, -4 }, { -10439, 10, -4 }, { -8295, 10, -4 }, { -2762, 10, -4 }, { -11282, 10, -4 }, { -18137, 10, -4 }, { 13743, 10, -4 }, { 18678, 10, -4 }, { 2532, 10, -4 }, { -294, 10, -4 }, { -5199, 10, -4 }, { 10428, 10, -4 }, { 3491, 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 "032E91C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 29541, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35617, 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 { "10533779 1 18342734075802851153", "11475781 23 18059585710475042644", "12107183 9 18261105335670115062", "12522641 68 18060701702331060695", "131240 88 18339652144773264993", "13248334 5 18123191200071173607", "13383668 40 18270685265162558606", "15152005 290 18412262840224658271", "15183329 4 17897146130842409654", "15439362 3 18341616984188286455", "15890870 6 18412263926735807321", "19302320 297 18187090555105978813", "19304671 126 17988373551122398165", "20580484 21 18266743467656018063", "20691028 202 18338796831589282221", "21130935 74 18119239817784791034", "21362267 2 17900257500517522557", "23522609 53 17460609253932444548", "23523787 8 15697993016995777951", "23523788 1 13695863680621646203", "23559900 14 17756130543396409054", "23569914 152 17914643595550902340", "25242607 90 10953748828667785221", "2835820 83 8574417731114526457", "3918712 181 18342457024283655441", "393628 194 18410293645059717205", "4073 2 17244698207521395154", "4760202 70 10087631642020918970", "5104073 3 17753882016247602946", "54039377 194 8502366746751036185", "7226269 152 18201725110120196114", "99344 41 18410293606014081569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57422, 10, -2 }, { 3108, 10, -2 }, { 582, 10, -2 }, { 101, 10, -2 }, { 403, 10, -1 }, { 425, 10, -2 }, { 2, 10, -2 }, { -4907, 10, -2 }, { 105, 10, -1 }, { 1014, 10, -2 }, { 36, 10, -2 }, { -74, 10, -2 }, { -3, 10, -1 }, { -265, 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 { 117947, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 66, 47, 33, 67, 31, 9, 51, 41, 77, 20, 39, 46, 63, 78, 96, 6, 83, 15, 92, 82, 54, 25, 35, 50, 27, 26, 64, 17, 75, 90, 11, 8, 53, 37, 22, 7, 55, 88, 73, 52, 89, 71, 93, 74, 45, 80, 28, 85, 84, 91, 44, 12, 16, 60, 70, 49, 95, 61, 68, 34, 76, 24, 86, 62, 29, 43, 97, 42, 48, 10, 32, 79, 38, 59, 72, 40, 87, 57, 23, 19, 56, 36, 14, 58, 30, 69, 94, 2, 3, 13, 21, 4, 18, 65, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.28", "10 -0.04", "11 -0.18", "13 0.09", "14 0.18", "2 -0.02", "20 -0.11", "22 0.18", "24 -0.18", "25 -0.14", "26 0.2", "27 0.64", "29 -0.01", "3 -0.57", "4 -0.41", "53 0.15", "60 0.15", "64 0.15", "7 0.18", "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 { 118, 10, -1 } }, { 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 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 1 9 10 11 13 rings", "5 2 4 24 26 29 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }