PC-Compounds ::= { { id { id cid 21334842 }, 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 }, element { p, o, o, o, o, n, 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, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 4, 5, 14, 15, 37, 38, 9, 18, 27, 15, 19, 33, 9, 10, 20, 21, 15, 22, 12, 13, 14, 16, 17, 16, 23, 17, 24, 25, 26, 28, 29, 30, 31, 32, 34, 35, 36 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 8, bottom 15, below 22, 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, 38 }, conformers { { x { { -40801, 10, -4 }, { 30281, 10, -4 }, { -56561, 10, -4 }, { -34787, 10, -4 }, { -3702, 10, -3 }, { 43982, 10, -4 }, { 21594, 10, -4 }, { 22223, 10, -4 }, { 29567, 10, -4 }, { 7235, 10, -4 }, { -20442, 10, -4 }, { -57, 10, -3 }, { 1201, 10, -4 }, { -35238, 10, -4 }, { 27372, 10, -4 }, { -14408, 10, -4 }, { -12638, 10, -4 }, { 50619, 10, -4 }, { 18393, 10, -4 }, { 24519, 10, -4 }, { 25786, 10, -4 }, { 25804, 10, -4 }, { 4021, 10, -4 }, { 7119, 10, -4 }, { -40154, 10, -4 }, { -38873, 10, -4 }, { 45723, 10, -4 }, { -20379, 10, -4 }, { -17219, 10, -4 }, { 61334, 10, -4 }, { 46871, 10, -4 }, { 49592, 10, -4 }, { 19131, 10, -4 }, { 8684, 10, -4 }, { 17876, 10, -4 }, { 26009, 10, -4 }, { -62151, 10, -4 }, { -36175, 10, -4 } }, y { { 6633, 10, -4 }, { 10211, 10, -4 }, { 6647, 10, -4 }, { 17933, 10, -4 }, { 7596, 10, -4 }, { -6828, 10, -4 }, { 18582, 10, -4 }, { -15869, 10, -4 }, { -4309, 10, -4 }, { -13994, 10, -4 }, { -10527, 10, -4 }, { -18915, 10, -4 }, { -7338, 10, -4 }, { -8667, 10, -4 }, { 8784, 10, -4 }, { -17183, 10, -4 }, { -5605, 10, -4 }, { 1153, 10, -4 }, { 31697, 10, -4 }, { -25362, 10, -4 }, { -17096, 10, -4 }, { -3615, 10, -4 }, { -24091, 10, -4 }, { -353, 10, -3 }, { -17107, 10, -4 }, { -8794, 10, -4 }, { -16677, 10, -4 }, { -21036, 10, -4 }, { -412, 10, -4 }, { -1092, 10, -4 }, { -1122, 10, -4 }, { 11889, 10, -4 }, { 16511, 10, -4 }, { 31181, 10, -4 }, { 38673, 10, -4 }, { 34957, 10, -4 }, { 13928, 10, -4 }, { 27388, 10, -4 } }, z { { -4237, 10, -4 }, { 15261, 10, -4 }, { -989, 10, -4 }, { 5511, 10, -4 }, { -18583, 10, -4 }, { -4089, 10, -4 }, { -4544, 10, -4 }, { 2824, 10, -4 }, { -4124, 10, -4 }, { 3056, 10, -4 }, { 3476, 10, -4 }, { -7405, 10, -4 }, { 13726, 10, -4 }, { 3691, 10, -4 }, { 3395, 10, -4 }, { -7196, 10, -4 }, { 13936, 10, -4 }, { -14273, 10, -4 }, { 563, 10, -4 }, { -2208, 10, -4 }, { 13148, 10, -4 }, { -14413, 10, -4 }, { -15786, 10, -4 }, { 22001, 10, -4 }, { -1295, 10, -4 }, { 1404, 10, -3 }, { -6096, 10, -4 }, { -15419, 10, -4 }, { 22313, 10, -4 }, { -14176, 10, -4 }, { -24308, 10, -4 }, { -12405, 10, -4 }, { -14175, 10, -4 }, { 5558, 10, -4 }, { -7826, 10, -4 }, { 7694, 10, -4 }, { -4444, 10, -4 }, { 3306, 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 "01458B3A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 18308, 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 { 45706, 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 { "10366900 7 17603586369736995651", "106641 1 14562828680532090831", "11552529 35 14562827585294819369", "11595378 159 15502367903343539397", "12596602 18 14057011524469813813", "12670546 177 17275096250152957039", "12892183 10 14201398248925644711", "13583140 156 18186528704595295499", "14115302 16 17418094351299748062", "14251752 14 18335145267948249086", "15210252 30 17895205406703801060", "15238133 3 17894904118979175704", "15295992 7 17968379047412689456", "15422964 175 8574719008992682330", "1601671 61 18334296444491376100", "17834072 8 18201443571124936830", "1813 80 12967131644354668523", "18186145 218 18272936058824929786", "192875 21 17203336615039039240", "19862831 5 17418372493450285475", "200 152 15770062713587244122", "20233049 118 18186243939831430036", "20645476 183 18272650168680296527", "21069387 34 15626235602153299062", "212847 35 18040714740741431442", "21475661 188 17895462683607671973", "221357 26 18411418380365342213", "22289505 5 18336546015053536966", "231179 274 18259981552665080811", "23227448 37 18339077228407499095", "23402539 116 15267071302545293506", "23557571 272 17915161636588070283", "23559900 14 16988564650074502546", "25 1 18260267430125883218", "3060560 45 18131072610876432910", "3524813 1 18114455695692804301", "474 4 18259424130666638539", "57100710 210 14692301569281806884", "7164475 11 17840861103380771302", "76465 3 13614248031803143470", "7832392 63 18340481257284655910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36142, 10, -2 }, { 952, 10, -2 }, { 241, 10, -2 }, { 13, 10, -1 }, { 315, 10, -2 }, { 156, 10, -2 }, { 3, 10, -2 }, { 32, 10, -1 }, { 294, 10, -2 }, { -71, 10, -2 }, { 5, 10, -2 }, { -7, 10, -2 }, { 2, 10, -2 }, { 44, 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 { 716257, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2157, 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 "2012.02.08" }, value ivec { 1, 14, 82, 9, 49, 67, 72, 53, 41, 20, 89, 31, 13, 64, 59, 83, 70, 26, 80, 73, 47, 25, 4, 98, 68, 15, 74, 97, 79, 88, 28, 66, 87, 35, 63, 58, 44, 69, 95, 46, 62, 43, 94, 34, 90, 32, 84, 42, 56, 45, 86, 40, 12, 8, 60, 17, 10, 52, 78, 85, 36, 2, 33, 22, 55, 61, 21, 92, 50, 11, 96, 54, 16, 77, 48, 76, 91, 65, 29, 23, 37, 3, 7, 6, 39, 93, 51, 5, 24, 81, 57, 38, 75, 19, 71, 18, 30, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 1.24", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.14", "15 0.57", "16 -0.15", "17 -0.15", "18 0.27", "19 0.3", "2 -0.57", "23 0.15", "24 0.15", "27 0.36", "28 0.15", "29 0.15", "3 -0.77", "33 0.37", "37 0.5", "38 0.5", "4 -0.77", "5 -0.7", "6 -0.9", "7 -0.73", "8 0.14", "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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "4 1 3 4 5 anion", "6 10 11 12 13 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }