PC-Compounds ::= { { id { id cid 2729 }, 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, 39 }, element { cl, s, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21 }, aid2 { 16, 10, 11, 9, 18, 19, 6, 7, 8, 8, 9, 22, 23, 10, 12, 11, 13, 26, 24, 25, 14, 15, 16, 27, 17, 28, 20, 29, 21, 30, 20, 21, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 6, lbottom 7, right 8, rtop 5, rbottom 26, parity any, type planar } }, 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, 39 }, conformers { { x { { -41034, 10, -4 }, { -19129, 10, -4 }, { 44418, 10, -4 }, { -1866, 10, -4 }, { 22293, 10, -4 }, { -16126, 10, -4 }, { 228, 10, -3 }, { 7616, 10, -4 }, { 30118, 10, -4 }, { -24747, 10, -4 }, { -5048, 10, -4 }, { -21403, 10, -4 }, { 13052, 10, -4 }, { -38232, 10, -4 }, { -128, 10, -3 }, { -34849, 10, -4 }, { 16676, 10, -4 }, { 51968, 10, -4 }, { 48985, 10, -4 }, { -43241, 10, -4 }, { 9549, 10, -4 }, { 25007, 10, -4 }, { 25189, 10, -4 }, { 26819, 10, -4 }, { 27904, 10, -4 }, { 4832, 10, -4 }, { -15052, 10, -4 }, { 18246, 10, -4 }, { -45002, 10, -4 }, { -6765, 10, -4 }, { 24902, 10, -4 }, { 50752, 10, -4 }, { 48757, 10, -4 }, { 62648, 10, -4 }, { 45758, 10, -4 }, { 59945, 10, -4 }, { 45759, 10, -4 }, { -53728, 10, -4 }, { 12336, 10, -4 } }, y { { 34406, 10, -4 }, { -18675, 10, -4 }, { 15804, 10, -4 }, { 1107, 10, -4 }, { 7818, 10, -4 }, { 4986, 10, -4 }, { -13159, 10, -4 }, { 10669, 10, -4 }, { 18626, 10, -4 }, { -3451, 10, -4 }, { -22872, 10, -4 }, { 16637, 10, -4 }, { -17331, 10, -4 }, { 61, 10, -4 }, { -36368, 10, -4 }, { 20004, 10, -4 }, { -30793, 10, -4 }, { 26001, 10, -4 }, { 15069, 10, -4 }, { 11752, 10, -4 }, { -40293, 10, -4 }, { -1625, 10, -4 }, { 7942, 10, -4 }, { 18803, 10, -4 }, { 28523, 10, -4 }, { 21146, 10, -4 }, { 23137, 10, -4 }, { -10656, 10, -4 }, { -6282, 10, -4 }, { -4399, 10, -3 }, { -33881, 10, -4 }, { 35975, 10, -4 }, { 26412, 10, -4 }, { 23553, 10, -4 }, { 23684, 10, -4 }, { 14721, 10, -4 }, { 5821, 10, -4 }, { 14255, 10, -4 }, { -50774, 10, -4 } }, z { { 11488, 10, -4 }, { -14641, 10, -4 }, { -5115, 10, -4 }, { 1882, 10, -4 }, { 1781, 10, -4 }, { 172, 10, -4 }, { 2666, 10, -4 }, { 1483, 10, -4 }, { -5671, 10, -4 }, { -7086, 10, -4 }, { -4417, 10, -4 }, { 6012, 10, -4 }, { 10681, 10, -4 }, { -8725, 10, -4 }, { -3717, 10, -4 }, { 4379, 10, -4 }, { 11362, 10, -4 }, { -12414, 10, -4 }, { 8773, 10, -4 }, { -3026, 10, -4 }, { 4132, 10, -4 }, { -3012, 10, -4 }, { 12324, 10, -4 }, { -16143, 10, -4 }, { -144, 10, -3 }, { 604, 10, -4 }, { 12003, 10, -4 }, { 17466, 10, -4 }, { -14407, 10, -4 }, { -9209, 10, -4 }, { 17749, 10, -4 }, { -8033, 10, -4 }, { -22882, 10, -4 }, { -12525, 10, -4 }, { 14734, 10, -4 }, { 916, 10, -3 }, { 13656, 10, -4 }, { -4409, 10, -4 }, { 4692, 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 "00000AA900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 71808, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20326, 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 { "10382601 240 18042126470595326304", "107951 10 18339654441831454894", "10937287 8 18410856564225141104", "11578080 2 16523628323536838641", "12553582 1 17617372879776469819", "12644460 14 18121514448800167713", "12788726 201 17831016089514440002", "12954195 1 18268712899197921614", "13140716 1 18339075965338974139", "13540713 5 18057031420942657213", "14713325 29 18117285967287134666", "14790565 3 18410577275418900408", "14955137 171 17906183849586194898", "15463212 79 18190170368568267408", "15664445 248 17696203504054129734", "16752209 62 18049145959270406154", "1813 80 17543073381350002755", "18785283 64 18191594038272509009", "20642791 178 18267863882789247850", "21033650 10 17985857975661016740", "21524375 3 18260544558585004320", "2255824 54 18266175020002150059", "22907989 373 17687197795321072428", "23366157 5 18117840988751733955", "23419403 2 17478107839053496991", "23557571 272 17621028094708995152", "23558518 356 18337114570029443934", "23559900 14 17272290128658630775", "25147074 1 18057593288522193373", "283562 15 18266176330346989931", "3091708 16 9263902758606653706", "3759504 43 18188211030035719578", "394222 165 18334574594894530778", "474 4 18334009471671702808", "53917941 68 18192700362014153380", "6034566 193 17823711947871784996", "6138700 20 18194407698041692638", "633830 44 18412268307143169444", "7364860 26 18194961850920429027", "81228 2 17546159061806209547", "9709674 26 18126855030638301636", "9981440 41 18409166614863715217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43291, 10, -2 }, { 859, 10, -2 }, { 492, 10, -2 }, { 118, 10, -2 }, { 462, 10, -2 }, { 338, 10, -2 }, { 8, 10, -2 }, { -1177, 10, -2 }, { 9, 10, -1 }, { 161, 10, -2 }, { -68, 10, -2 }, { 13, 10, -2 }, { 1, 10, -2 }, { -27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 907561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2465, 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 { 2, 4, 9, 8, 3, 1, 7, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.1", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 0.27", "19 0.27", "2 -0.2", "20 -0.15", "21 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.81", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.06", "5 0.14", "6 0.03", "7 0.03", "8 -0.29", "9 0.27" } }, { 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 { 32, 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 { "4", "1 3 cation", "6 2 4 6 7 10 11 rings", "6 6 10 12 14 16 20 rings", "6 7 11 13 15 17 21 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }