PC-Compounds ::= { { id { id cid 2554 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18 }, aid2 { 14, 4, 5, 14, 14, 29, 30, 6, 10, 7, 11, 8, 12, 9, 13, 9, 19, 20, 15, 21, 16, 22, 17, 23, 18, 24, 17, 25, 18, 26, 27, 28 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 10649, 10, -4 }, { -3, 10, -4 }, { -11919, 10, -4 }, { 1215, 10, -3 }, { -12113, 10, -4 }, { 15118, 10, -4 }, { -1509, 10, -3 }, { 6693, 10, -4 }, { -6674, 10, -4 }, { 21492, 10, -4 }, { -21272, 10, -4 }, { 27308, 10, -4 }, { -27213, 10, -4 }, { 361, 10, -4 }, { 33466, 10, -4 }, { -33173, 10, -4 }, { 36384, 10, -4 }, { -36162, 10, -4 }, { 11881, 10, -4 }, { -11844, 10, -4 }, { 1943, 10, -3 }, { -19093, 10, -4 }, { 29876, 10, -4 }, { -2981, 10, -3 }, { 40472, 10, -4 }, { -40052, 10, -4 }, { 45713, 10, -4 }, { -45435, 10, -4 }, { -12478, 10, -4 }, { -20495, 10, -4 } }, y { { 29296, 10, -4 }, { 8924, 10, -4 }, { 28293, 10, -4 }, { 1984, 10, -4 }, { 1925, 10, -4 }, { -10876, 10, -4 }, { -1092, 10, -3 }, { -18018, 10, -4 }, { -18031, 10, -4 }, { 8267, 10, -4 }, { 8106, 10, -4 }, { -1698, 10, -3 }, { -17062, 10, -4 }, { 22626, 10, -4 }, { 2018, 10, -4 }, { 1821, 10, -4 }, { -10609, 10, -4 }, { -10763, 10, -4 }, { -2402, 10, -3 }, { -24043, 10, -4 }, { 18059, 10, -4 }, { 17811, 10, -4 }, { -26824, 10, -4 }, { -26897, 10, -4 }, { 7029, 10, -4 }, { 6743, 10, -4 }, { -15494, 10, -4 }, { -15689, 10, -4 }, { 38055, 10, -4 }, { 22987, 10, -4 } }, z { { -7569, 10, -4 }, { -2539, 10, -4 }, { -9143, 10, -4 }, { 798, 10, -4 }, { 767, 10, -4 }, { -4121, 10, -4 }, { -4135, 10, -4 }, { -13758, 10, -4 }, { -13783, 10, -4 }, { 9279, 10, -4 }, { 953, 10, -3 }, { -624, 10, -4 }, { -493, 10, -4 }, { -6127, 10, -4 }, { 12779, 10, -4 }, { 13183, 10, -4 }, { 7815, 10, -4 }, { 814, 10, -3 }, { -21198, 10, -4 }, { -21226, 10, -4 }, { 13545, 10, -4 }, { 13943, 10, -4 }, { -4498, 10, -4 }, { -4369, 10, -4 }, { 19393, 10, -4 }, { 19993, 10, -4 }, { 10458, 10, -4 }, { 10906, 10, -4 }, { -11865, 10, -4 }, { -10099, 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 "000009FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 963002, 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 { 25393, 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 { "11086676 242 18409450288900428674", "11132069 177 18201433658071574178", "11578080 2 16443334399432483244", "12035758 1 18191305979676033833", "12251169 10 18201718457352998042", "12382932 28 18131071515216335867", "12403814 3 18340471327478334930", "12553582 1 18334583455264440010", "12644460 14 18046375142739282977", "12696612 119 18340495555088398415", "12716301 132 17976529516835310858", "13140716 1 18198623237647293858", "13172582 1 18341896298584527703", "14178342 30 18271823289165783299", "14817 1 12417244829310282045", "15852999 172 17543054689599355876", "15881359 60 18199447914386091167", "16945 1 18337390547136408999", "17804303 29 18059588935763723566", "19930374 2 18268142063663107743", "20361792 2 17968095339058304675", "20559304 39 18196384816841091969", "20871998 184 18339635629716227820", "21421861 104 17687207669615332115", "22149856 69 17199990785173847683", "22959321 45 18341894125637063530", "23184049 59 18272088296741956667", "2334 1 18342737437790994294", "23388829 49 17984127438341021871", "23419403 2 15834168738216889839", "23463225 33 18412547651536402555", "2748010 2 18126287432691521974", "5845 1 8640062714569841637", "6786 2 15657726418252651894", "6992083 37 18271236235328349871", "81228 2 17973740085932445737", "90316 7 18262237703248923545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 541, 10, -2 }, { 271, 10, -2 }, { 13, 10, -1 }, { 13, 10, -2 }, { 158, 10, -2 }, { 1, 10, -2 }, { -183, 10, -2 }, { 306, 10, -2 }, { -3, 10, -2 }, { -133, 10, -2 }, { -5, 10, -2 }, { 3, 10, -2 }, { 6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7865, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1868, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.69", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.29", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.8", "30 0.37", "4 0.12", "5 0.12", "6 0.03", "7 0.03", "8 -0.18", "9 -0.18" } }, { 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 { 12, 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 { "5", "1 1 acceptor", "1 3 donor", "6 4 6 10 12 15 17 rings", "6 5 7 11 13 16 18 rings", "7 2 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 } } }