PC-Compounds ::= { { id { id cid 33334 }, 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 }, element { s, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 10, 12, 21, 15, 8, 10, 10, 15, 25, 14, 15, 26, 8, 9, 11, 12, 22, 13, 23, 13, 24, 16, 17, 18, 27, 19, 28, 20, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 18053, 10, -4 }, { 66554, 10, -4 }, { -17697, 10, -4 }, { 11366, 10, -4 }, { -6568, 10, -4 }, { -29704, 10, -4 }, { 30777, 10, -4 }, { 25233, 10, -4 }, { 44665, 10, -4 }, { 6582, 10, -4 }, { 33919, 10, -4 }, { 53036, 10, -4 }, { 47755, 10, -4 }, { -43135, 10, -4 }, { -18001, 10, -4 }, { -5337, 10, -3 }, { -45767, 10, -4 }, { -66611, 10, -4 }, { -59007, 10, -4 }, { -69428, 10, -4 }, { 71347, 10, -4 }, { 48226, 10, -4 }, { 29898, 10, -4 }, { 54371, 10, -4 }, { -8155, 10, -4 }, { -28441, 10, -4 }, { -51284, 10, -4 }, { -38308, 10, -4 }, { -74726, 10, -4 }, { -61218, 10, -4 }, { -79738, 10, -4 }, { 68392, 10, -4 }, { 68413, 10, -4 }, { 82287, 10, -4 } }, y { { -1775, 10, -3 }, { 1248, 10, -4 }, { 118, 10, -2 }, { 716, 10, -3 }, { -8888, 10, -4 }, { -8244, 10, -4 }, { -6113, 10, -4 }, { 6722, 10, -4 }, { -8192, 10, -4 }, { -5063, 10, -4 }, { 17855, 10, -4 }, { 2995, 10, -4 }, { 15858, 10, -4 }, { -3795, 10, -4 }, { -462, 10, -4 }, { -13128, 10, -4 }, { 9804, 10, -4 }, { -8739, 10, -4 }, { 14194, 10, -4 }, { 4921, 10, -4 }, { -12182, 10, -4 }, { -18424, 10, -4 }, { 27947, 10, -4 }, { 24484, 10, -4 }, { -18924, 10, -4 }, { -18335, 10, -4 }, { -2379, 10, -3 }, { 17607, 10, -4 }, { -15957, 10, -4 }, { 24829, 10, -4 }, { 834, 10, -3 }, { -17522, 10, -4 }, { -17517, 10, -4 }, { -11701, 10, -4 } }, z { { 2, 10, -3 }, { -3, 10, -3 }, { 8, 10, -4 }, { 35, 10, -4 }, { 22, 10, -4 }, { 2, 10, -4 }, { 12, 10, -4 }, { 18, 10, -4 }, { -2, 10, -4 }, { 31, 10, -4 }, { 4, 10, -4 }, { -14, 10, -4 }, { -11, 10, -4 }, { -11, 10, -4 }, { 12, 10, -4 }, { -15, 10, -4 }, { -8, 10, -4 }, { -17, 10, -4 }, { -9, 10, -4 }, { -14, 10, -4 }, { -32, 10, -4 }, { -6, 10, -4 }, { 6, 10, -4 }, { -21, 10, -4 }, { 18, 10, -4 }, { 5, 10, -4 }, { -15, 10, -4 }, { -4, 10, -4 }, { -21, 10, -4 }, { -5, 10, -4 }, { -16, 10, -4 }, { -9128, 10, -4 }, { 9074, 10, -4 }, { -43, 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 "0000823600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 626648, 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 { 35639, 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 { "10595046 47 18412543219778947555", "11089746 13 17632854239444028465", "11315181 36 18201721761016084169", "11524674 6 16917348156213731255", "11719270 70 18201435857564750486", "12091667 2 18412545418950039043", "12107183 9 17690844458889321521", "12166972 35 18259988188574741412", "12236239 1 18272651263753693951", "12516196 113 18060699502895704649", "13167372 99 18412827958277026385", "13533116 47 17168132400259342122", "13785724 45 17763180246233642602", "14170010 4 18412824690576690024", "14251764 18 18334011705645475368", "14251764 46 18410854360621841251", "14528608 73 18413107290423336653", "14933364 13 18409450293195551709", "15183329 4 18408039589501256881", "15927050 60 18334573563961163019", "17844677 252 18411144640867447937", "18681886 176 18271519879305541930", "19489759 90 17312821576760731441", "20281389 69 18334010605443238317", "21267235 1 18410579482741251534", "21315763 129 18410856572799491845", "21315763 28 18411136957086169615", "220451 1 15936405658662784675", "22224240 67 14273738482172021272", "23035841 295 18260266347683042915", "23402539 116 18272928340821030805", "23536379 177 18410855460481583395", "23559900 14 18340199808563279873", "23622692 88 15213021565486204402", "29717793 49 17846503625719601092", "3004659 81 18334856121563920152", "335352 9 18410295818307335246", "34797466 226 17703518778488886061", "350125 39 18410572873071776940", "3545911 37 18410011030908343791", "4073 2 17968663825119530762", "4214541 1 18410575089759899457", "42788 4 18410856572556346471", "4325135 7 18412543219752541575", "4463277 17 18411136939410402253", "5104073 3 18261397698615534891", "542803 24 17530966894997070797", "54446538 1 18343021094711428489", "59755656 215 18408608033066353478", "59755656 520 17821725061435506851", "8209 1 18410573985156745407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40934, 10, -2 }, { 2041, 10, -2 }, { 166, 10, -2 }, { 6, 10, -1 }, { 771, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { 3, 10, -2 }, { -52, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 878112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2274, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 5, 7, 2, 8, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.44", "11 -0.15", "12 0.08", "13 -0.15", "14 0.12", "15 0.69", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.49", "6 -0.55", "7 0.04", "8 0.23", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "5 1 4 7 8 10 rings", "6 14 16 17 18 19 20 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 21, 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 5 } } }