PC-Compounds ::= { { id { id cid 22828618 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 8, 9, 11, 12, 34, 16, 18, 16, 7, 8, 11, 9, 13, 16, 10, 19, 14, 15, 11, 12, 20, 17, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 35, 36, 37 }, order { single, single, double, 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, single, single } }, stereo { tetrahedral { center 7, above 6, top 13, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 17, below 21, 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 }, conformers { { x { { 10381, 10, -4 }, { 3686, 10, -4 }, { 32809, 10, -4 }, { -2129, 10, -3 }, { -29203, 10, -4 }, { -4, 10, -2 }, { -11924, 10, -4 }, { 1144, 10, -3 }, { -6069, 10, -4 }, { 20088, 10, -4 }, { 6823, 10, -4 }, { 299, 10, -2 }, { -19276, 10, -4 }, { -3065, 10, -4 }, { -14593, 10, -4 }, { -21854, 10, -4 }, { 4287, 10, -3 }, { -30322, 10, -4 }, { 12353, 10, -4 }, { 24719, 10, -4 }, { 25816, 10, -4 }, { -13114, 10, -4 }, { -28603, 10, -4 }, { -21975, 10, -4 }, { 2789, 10, -4 }, { 2502, 10, -4 }, { -12252, 10, -4 }, { -10155, 10, -4 }, { -24617, 10, -4 }, { -15762, 10, -4 }, { 47779, 10, -4 }, { 49927, 10, -4 }, { 4114, 10, -3 }, { 39196, 10, -4 }, { -28786, 10, -4 }, { -28133, 10, -4 }, { -4067, 10, -3 } }, y { { 21055, 10, -4 }, { -20858, 10, -4 }, { -14724, 10, -4 }, { -15965, 10, -4 }, { -842, 10, -4 }, { -207, 10, -3 }, { 5552, 10, -4 }, { 5939, 10, -4 }, { 16346, 10, -4 }, { -5343, 10, -4 }, { -11666, 10, -4 }, { -2565, 10, -4 }, { 1138, 10, -3 }, { 11232, 10, -4 }, { 29057, 10, -4 }, { -3853, 10, -4 }, { 3324, 10, -4 }, { -25997, 10, -4 }, { 7707, 10, -4 }, { -11473, 10, -4 }, { 4093, 10, -4 }, { 18575, 10, -4 }, { 16367, 10, -4 }, { 3478, 10, -4 }, { 18556, 10, -4 }, { 1835, 10, -4 }, { 9642, 10, -4 }, { 36237, 10, -4 }, { 26695, 10, -4 }, { 34236, 10, -4 }, { -3701, 10, -4 }, { 5232, 10, -4 }, { 12682, 10, -4 }, { -12672, 10, -4 }, { -35126, 10, -4 }, { -28072, 10, -4 }, { -2268, 10, -3 } }, z { { 2561, 10, -4 }, { -4369, 10, -4 }, { -10747, 10, -4 }, { 4526, 10, -4 }, { -11039, 10, -4 }, { 9441, 10, -4 }, { 4579, 10, -4 }, { 13054, 10, -4 }, { -503, 10, -3 }, { 7294, 10, -4 }, { 286, 10, -3 }, { -3864, 10, -4 }, { 16831, 10, -4 }, { -19246, 10, -4 }, { -6171, 10, -4 }, { -1732, 10, -4 }, { 1551, 10, -4 }, { -501, 10, -4 }, { 23805, 10, -4 }, { 15176, 10, -4 }, { -11501, 10, -4 }, { 22329, 10, -4 }, { 13955, 10, -4 }, { 23954, 10, -4 }, { -24951, 10, -4 }, { -19388, 10, -4 }, { -24982, 10, -4 }, { -13175, 10, -4 }, { -9911, 10, -4 }, { 3409, 10, -4 }, { 838, 10, -3 }, { -6604, 10, -4 }, { 6941, 10, -4 }, { -17786, 10, -4 }, { 5312, 10, -4 }, { -11016, 10, -4 }, { 751, 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 "015C564A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 642878, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 39501, 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 { "10863032 1 17845662451699884248", "10948715 1 17902792955420068213", "11132069 177 18410296891363239968", "11206711 2 18338508647303507788", "12138202 97 17972025951414990173", "12173636 292 18048872996539360540", "12423570 1 13936286676674636553", "13024252 1 15864077537530514585", "13299463 15 18341039710291052780", "14181834 199 17468178385850090703", "14251745 187 18341606010371797026", "144361 1 17967810586916292485", "14614273 12 18263357001906907798", "15001771 113 18341617074302588209", "16945 1 18335691715882880073", "17357779 13 18270102639035395959", "18186145 218 18129668470334750994", "19868273 325 18334013903888028597", "20525323 117 17894917265589270896", "20645477 70 17542492186982572159", "21501502 16 18046896091875148594", "21524375 3 17029932408336446996", "22112679 90 18121248547375040889", "22802520 49 18056762023012848470", "2334 1 18120366816216356265", "23402539 116 18187354468050365510", "23419403 2 17983269793448993609", "23557571 272 18334294292638972566", "23559900 14 18055912088283864498", "2748010 2 18193260013342689145", "7364860 26 17762058039960724713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34582, 10, -2 }, { 495, 10, -2 }, { 266, 10, -2 }, { 135, 10, -2 }, { 339, 10, -2 }, { 28, 10, -2 }, { -8, 10, -2 }, { -218, 10, -2 }, { -47, 10, -2 }, { -163, 10, -2 }, { -46, 10, -2 }, { -23, 10, -2 }, { 41, 10, -2 }, { 29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 707133, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 4, 9, 5, 8, 11, 13, 7, 6, 2, 3, 12, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.45", "10 0.05", "11 0.58", "12 0.28", "16 0.66", "18 0.28", "2 -0.57", "3 -0.68", "34 0.4", "4 -0.43", "5 -0.57", "6 -0.59", "7 0.36", "8 0.44", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "3 9 14 15 hydrophobe", "4 6 8 10 11 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }