PC-Compounds ::= { { id { id cid 3236902 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 8, 20, 16, 25, 31, 28, 32, 6, 9, 11, 12, 10, 16, 38, 19, 10, 14, 12, 13, 33, 34, 15, 17, 18, 35, 36, 37, 39, 40, 41, 19, 23, 42, 24, 43, 22, 21, 22, 25, 27, 44, 26, 45, 26, 46, 29, 47, 28, 48, 30, 30, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -2871, 10, -3 }, { 3692, 10, -4 }, { -46019, 10, -4 }, { -7798, 10, -3 }, { 45672, 10, -4 }, { 43957, 10, -4 }, { 10662, 10, -4 }, { -1504, 10, -3 }, { 34079, 10, -4 }, { 24515, 10, -4 }, { 58999, 10, -4 }, { 30754, 10, -4 }, { 65647, 10, -4 }, { 33693, 10, -4 }, { 24874, 10, -4 }, { 854, 10, -4 }, { 73131, 10, -4 }, { 64207, 10, -4 }, { -1252, 10, -3 }, { -33887, 10, -4 }, { -48121, 10, -4 }, { -24099, 10, -4 }, { 79295, 10, -4 }, { 7037, 10, -3 }, { -53741, 10, -4 }, { 77914, 10, -4 }, { -56267, 10, -4 }, { -7003, 10, -3 }, { -67505, 10, -4 }, { -7565, 10, -3 }, { -40783, 10, -4 }, { -91963, 10, -4 }, { 58623, 10, -4 }, { 6477, 10, -3 }, { 40745, 10, -4 }, { 23769, 10, -4 }, { 35674, 10, -4 }, { 7919, 10, -4 }, { 15298, 10, -4 }, { 23704, 10, -4 }, { 31445, 10, -4 }, { 74269, 10, -4 }, { 58592, 10, -4 }, { -25014, 10, -4 }, { 85169, 10, -4 }, { 69345, 10, -4 }, { 82724, 10, -4 }, { -52129, 10, -4 }, { -71948, 10, -4 }, { -86254, 10, -4 }, { -33967, 10, -4 }, { -35227, 10, -4 }, { -48894, 10, -4 }, { -94061, 10, -4 }, { -96752, 10, -4 }, { -96329, 10, -4 } }, y { { -8968, 10, -4 }, { 5975, 10, -4 }, { 24121, 10, -4 }, { -16329, 10, -4 }, { -12565, 10, -4 }, { -1058, 10, -3 }, { -8643, 10, -4 }, { -10154, 10, -4 }, { -12203, 10, -4 }, { -9859, 10, -4 }, { -14784, 10, -4 }, { -8911, 10, -4 }, { -1832, 10, -4 }, { -14145, 10, -4 }, { -6429, 10, -4 }, { -1043, 10, -4 }, { 5051, 10, -4 }, { 3063, 10, -4 }, { -2224, 10, -4 }, { -435, 10, -4 }, { 1817, 10, -4 }, { 4159, 10, -4 }, { 17058, 10, -4 }, { 1507, 10, -3 }, { 13987, 10, -4 }, { 22067, 10, -4 }, { -8374, 10, -4 }, { -6394, 10, -4 }, { 15966, 10, -4 }, { 5777, 10, -4 }, { 33386, 10, -4 }, { -13622, 10, -4 }, { -21734, 10, -4 }, { -19937, 10, -4 }, { -21722, 10, -4 }, { -17518, 10, -4 }, { -4721, 10, -4 }, { -12474, 10, -4 }, { -11564, 10, -4 }, { 4286, 10, -4 }, { -10289, 10, -4 }, { 1249, 10, -4 }, { -2367, 10, -4 }, { 10977, 10, -4 }, { 22506, 10, -4 }, { 18941, 10, -4 }, { 31408, 10, -4 }, { -1798, 10, -3 }, { 25422, 10, -4 }, { 7987, 10, -4 }, { 40152, 10, -4 }, { 28262, 10, -4 }, { 39294, 10, -4 }, { -5454, 10, -4 }, { -22598, 10, -4 }, { -11852, 10, -4 } }, z { { -8419, 10, -4 }, { 19212, 10, -4 }, { 8393, 10, -4 }, { -11178, 10, -4 }, { 3258, 10, -4 }, { 16439, 10, -4 }, { 2522, 10, -4 }, { -622, 10, -3 }, { -3923, 10, -4 }, { 5281, 10, -4 }, { -1862, 10, -4 }, { 17563, 10, -4 }, { -567, 10, -3 }, { -18548, 10, -4 }, { 30845, 10, -4 }, { 9268, 10, -4 }, { 3782, 10, -4 }, { -1858, 10, -3 }, { 4233, 10, -4 }, { 717, 10, -4 }, { -324, 10, -4 }, { 9004, 10, -4 }, { 255, 10, -4 }, { -22107, 10, -4 }, { 3529, 10, -4 }, { -12689, 10, -4 }, { -5262, 10, -4 }, { -6347, 10, -4 }, { 2446, 10, -4 }, { -2492, 10, -4 }, { -1092, 10, -4 }, { -12031, 10, -4 }, { -10303, 10, -4 }, { 5925, 10, -4 }, { -22052, 10, -4 }, { -21734, 10, -4 }, { -23732, 10, -4 }, { -6499, 10, -4 }, { 32109, 10, -4 }, { 32705, 10, -4 }, { 38735, 10, -4 }, { 13894, 10, -4 }, { -26107, 10, -4 }, { 17333, 10, -4 }, { 7588, 10, -4 }, { -32202, 10, -4 }, { -1544, 10, -3 }, { -8254, 10, -4 }, { 5441, 10, -4 }, { -3067, 10, -4 }, { 4135, 10, -4 }, { -9009, 10, -4 }, { -5466, 10, -4 }, { -1902, 10, -3 }, { -16078, 10, -4 }, { -2144, 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 "0031642600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 981881, 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 { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 17703793648074868803", "10162869 55 16008750255796841427", "10533779 1 17898858109555945916", "11135926 11 9007063440124480657", "11315181 36 18113900469024030003", "11646440 116 15574719088809066732", "12089408 11 18408882915669028843", "12838862 33 14129049344963756707", "13617811 41 17346601881280894968", "13668630 136 14117790310986803701", "13673619 4 13901912181215693874", "13782708 43 11743838019989359784", "14251764 18 18334297569609303469", "14444916 359 15410899569926198893", "14461889 52 13479134570892798736", "15183329 4 18341338833420777756", "15361156 5 18202279251744598191", "15419008 47 17274815836149532025", "15554971 5 18409726235943213995", "1577012 14 18336265657074440497", "15840311 113 17821729442971659086", "16096371 109 15936129656350518224", "16728433 281 17843406181522713889", "16994733 274 18187366506596276848", "17686467 74 18334856160640651289", "1818759 1 15410897392446630287", "18608769 82 17917706920655820863", "19301679 30 8718291026446778108", "20105231 36 15913331303495179015", "2026 5 13685477677096915612", "20554085 129 14345788374901382520", "21150785 3 18409166619274700351", "21267235 1 15985105223454168379", "21344244 181 14117526437455940564", "21779490 94 17274241967957228104", "21792934 111 13984651547401501214", "22224240 67 16370725941552989986", "23522609 53 18265912258309017313", "23559900 14 16558454353540220530", "397638 26 12757151294406263537", "4073 2 18333736822742860507", "4173938 188 16805614711358164737", "445580 126 17312818299906497512", "445580 167 18334856125747922829", "4616759 239 13623534524814097677", "4760202 170 16225756437854615703", "4874694 18 14562524086263482307", "5265222 85 18130505326820916447", "5372103 7 17631163282169320648", "5776283 40 18271524303011191067", "6057620 51 18407755937540915275", "70634741 139 17168150087594433275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61514, 10, -2 }, { 2881, 10, -2 }, { 22, 10, -1 }, { 186, 10, -2 }, { 984, 10, -2 }, { 176, 10, -2 }, { -52, 10, -2 }, { 762, 10, -2 }, { 1237, 10, -2 }, { -14, 10, -2 }, { 1, 10, -1 }, { -218, 10, -2 }, { -4, 10, -1 }, { -348, 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 { 1343342, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3353, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 31, 109, 40, 73, 94, 150, 15, 128, 123, 43, 21, 136, 143, 82, 147, 44, 80, 106, 33, 53, 36, 155, 89, 115, 92, 42, 124, 137, 52, 88, 142, 84, 37, 24, 9, 30, 18, 141, 145, 87, 125, 116, 117, 59, 72, 28, 156, 62, 151, 51, 39, 85, 48, 4, 153, 27, 134, 97, 122, 110, 35, 112, 19, 60, 157, 17, 83, 105, 95, 126, 130, 61, 3, 66, 32, 99, 102, 74, 13, 100, 69, 149, 46, 121, 154, 119, 45, 144, 7, 79, 57, 90, 132, 103, 54, 148, 63, 71, 34, 55, 98, 146, 101, 127, 78, 140, 86, 10, 49, 138, 14, 77, 64, 113, 65, 93, 6, 12, 96, 58, 135, 8, 75, 68, 16, 104, 25, 70, 56, 111, 131, 107, 129, 152, 26, 2, 50, 23, 114, 41, 108, 120, 38, 47, 81, 118, 91, 29, 22, 11, 133, 139, 67, 20, 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 { "42", "1 -0.02", "10 0.06", "11 0.4", "12 0.11", "13 -0.14", "14 0.18", "15 0.18", "16 0.72", "17 -0.15", "18 -0.15", "19 0.2", "2 -0.57", "20 0.09", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "38 0.37", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "6 -0.71", "7 -0.49", "8 -0.41", "9 -0.33" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 1 8 19 20 22 rings", "5 5 6 9 10 12 rings", "6 13 17 18 23 24 26 rings", "6 21 25 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }