PC-Compounds ::= { { id { id cid 53015563 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 11, 12, 15, 6, 12, 16, 9, 15, 24, 7, 10, 13, 10, 14, 15, 17, 18, 19, 20, 12, 21, 22, 14, 23, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -31658, 10, -4 }, { -49606, 10, -4 }, { 2362, 10, -3 }, { -26475, 10, -4 }, { 33388, 10, -4 }, { -14908, 10, -4 }, { -1599, 10, -3 }, { 9288, 10, -4 }, { 47029, 10, -4 }, { -2049, 10, -4 }, { -41598, 10, -4 }, { -39646, 10, -4 }, { -4551, 10, -4 }, { 804, 10, -3 }, { 22427, 10, -4 }, { -24386, 10, -4 }, { 50457, 10, -4 }, { 56618, 10, -4 }, { 4794, 10, -3 }, { -704, 10, -4 }, { -39069, 10, -4 }, { -5213, 10, -3 }, { -5337, 10, -4 }, { 31835, 10, -4 }, { 1653, 10, -3 }, { -20136, 10, -4 }, { -17744, 10, -4 }, { -338, 10, -2 }, { 60715, 10, -4 }, { 43732, 10, -4 }, { 49496, 10, -4 }, { 66955, 10, -4 }, { 54188, 10, -4 }, { 56062, 10, -4 } }, y { { -20591, 10, -4 }, { 11976, 10, -4 }, { 15394, 10, -4 }, { 9797, 10, -4 }, { -2553, 10, -4 }, { 1266, 10, -4 }, { -12695, 10, -4 }, { -1452, 10, -4 }, { 2131, 10, -4 }, { 6703, 10, -4 }, { -8961, 10, -4 }, { 5062, 10, -4 }, { -2082, 10, -3 }, { -1521, 10, -3 }, { 4471, 10, -4 }, { 24117, 10, -4 }, { 11025, 10, -4 }, { -966, 10, -3 }, { 8121, 10, -4 }, { 17435, 10, -4 }, { -928, 10, -3 }, { -11739, 10, -4 }, { -31616, 10, -4 }, { -10847, 10, -4 }, { -21952, 10, -4 }, { 28544, 10, -4 }, { 25654, 10, -4 }, { 29272, 10, -4 }, { 14779, 10, -4 }, { 19658, 10, -4 }, { 5561, 10, -4 }, { -622, 10, -3 }, { -15898, 10, -4 }, { -16031, 10, -4 } }, z { { 4326, 10, -4 }, { 2541, 10, -4 }, { -10147, 10, -4 }, { 882, 10, -4 }, { 816, 10, -4 }, { -36, 10, -4 }, { 1362, 10, -4 }, { -2362, 10, -4 }, { -121, 10, -4 }, { -1841, 10, -4 }, { -4943, 10, -4 }, { 196, 10, -4 }, { 95, 10, -3 }, { -962, 10, -4 }, { -4323, 10, -4 }, { 3038, 10, -4 }, { 11765, 10, -4 }, { -1139, 10, -4 }, { -9262, 10, -4 }, { -2927, 10, -4 }, { -15594, 10, -4 }, { -3881, 10, -4 }, { 2053, 10, -4 }, { 6452, 10, -4 }, { -1559, 10, -4 }, { -6023, 10, -4 }, { 11602, 10, -4 }, { 5143, 10, -4 }, { 11017, 10, -4 }, { 12266, 10, -4 }, { 21214, 10, -4 }, { -2229, 10, -4 }, { -9812, 10, -4 }, { 7759, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0328F40B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 502193, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30464, 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 { "10062212 137 18336261335957727415", "11132069 177 18410015437813866885", "11315181 36 18187364367976246104", "11401426 45 18413386553296840959", "12107183 9 17759235194501902378", "12236239 1 17894349990830310912", "12251169 10 18187366523569832812", "12390115 104 18056775234259054209", "12403259 226 18269832163264182209", "12403260 363 18411698828633813965", "12507560 40 18272647987569275504", "12596602 18 17604423115482010536", "12670546 56 18410003347649870242", "13140716 1 18265905824932875409", "13214271 11 18342455967536466951", "13380535 76 18409452470712588655", "13403585 85 18342167921312612544", "13675066 3 18342177808295640018", "14251764 18 18408599263354798386", "14420673 8 18191868929893394002", "14573314 32 18272658922366289246", "15042514 8 18265057006146172099", "15196674 1 18409732906180242860", "15256400 18 18410013200341614494", "15536298 74 18341334383871588958", "16945 1 18337122185238165367", "17804303 29 18410296942997714932", "17862501 102 18334855021898993010", "1813 80 16732702727839228254", "19489759 90 18341891887658259680", "200 152 17703789236594822951", "20300324 65 18131629006719828967", "20510252 161 18272091612398414384", "20645477 56 18413111645156223292", "21033648 29 17846484964091949224", "21267235 1 18335148626143429139", "21524375 3 18409732845992782399", "2306618 200 18201168710487507267", "23402539 116 18341888602150735773", "23557571 272 18131356344689286871", "23559900 14 18343301483699385312", "2916195 48 17988633134202661408", "335352 9 18408606950623481125", "34934 24 18340482267171507237", "351380 180 18272929444765003064", "3545911 37 18410014303684102823", "4214541 1 18410293605760724564", "5104073 3 18261393411779367432", "559249 180 18334290946791279930", "573450 72 18261385676537888162", "58051976 378 18412827954356202893", "59755656 215 18339082566798595238", "69090 78 18273212019211208606", "7364860 26 18197500619069461807", "9709674 26 18341058462118865078", "9965369 4 18337105662367291010", "9981440 41 18335139770021170259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35258, 10, -2 }, { 1096, 10, -2 }, { 214, 10, -2 }, { 78, 10, -2 }, { 996, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { 126, 10, -2 }, { 122, 10, -2 }, { -166, 10, -2 }, { 2, 10, -1 }, { 39, 10, -2 }, { 11, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 725356, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2048, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 9, 8, 5, 12, 6, 2, 3, 10, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.33", "10 -0.15", "11 0.29", "12 0.57", "13 -0.15", "14 -0.15", "15 0.54", "16 0.3", "2 -0.57", "20 0.15", "23 0.15", "24 0.37", "25 0.15", "3 -0.57", "4 -0.48", "5 -0.73", "6 0.12", "7 0.1", "8 0.09", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 36, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 9 17 18 hydrophobe", "6 1 4 6 7 11 12 rings", "6 6 7 8 10 13 14 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 4 } } }