PC-Compounds ::= { { id { id cid 6436079 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, parity same, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -7637, 10, -3 }, { 44463, 10, -4 }, { 58032, 10, -4 }, { 56716, 10, -4 }, { 33015, 10, -4 }, { 47076, 10, -4 }, { 34419, 10, -4 }, { 46643, 10, -4 }, { 4116, 10, -3 }, { 20565, 10, -4 }, { 2399, 10, -3 }, { 8481, 10, -4 }, { -4442, 10, -4 }, { -4302, 10, -4 }, { -16374, 10, -4 }, { -29677, 10, -4 }, { -40842, 10, -4 }, { -54598, 10, -4 }, { -56619, 10, -4 }, { -65528, 10, -4 }, { -65806, 10, -4 }, { 65454, 10, -4 }, { 62071, 10, -4 }, { 53228, 10, -4 }, { 66513, 10, -4 }, { 44491, 10, -4 }, { 52191, 10, -4 }, { 55783, 10, -4 }, { 47638, 10, -4 }, { 3846, 10, -3 }, { 39175, 10, -4 }, { 49431, 10, -4 }, { 32287, 10, -4 }, { 2138, 10, -3 }, { 18455, 10, -4 }, { 2885, 10, -3 }, { 17035, 10, -4 }, { 7682, 10, -4 }, { -13954, 10, -4 }, { 435, 10, -4 }, { 1476, 10, -4 }, { -16216, 10, -4 }, { -30658, 10, -4 }, { -3956, 10, -3 }, { -5245, 10, -3 }, { -5186, 10, -3 }, { -67218, 10, -4 }, { -75413, 10, -4 }, { -56158, 10, -4 } }, y { { 22256, 10, -4 }, { -7139, 10, -4 }, { 269, 10, -4 }, { 15208, 10, -4 }, { 452, 10, -4 }, { 21247, 10, -4 }, { 13219, 10, -4 }, { -21275, 10, -4 }, { -8572, 10, -4 }, { -6904, 10, -4 }, { 21184, 10, -4 }, { -1348, 10, -4 }, { -8086, 10, -4 }, { -22712, 10, -4 }, { -2066, 10, -4 }, { -7799, 10, -4 }, { -64, 10, -3 }, { -5544, 10, -4 }, { -20058, 10, -4 }, { 1986, 10, -4 }, { 1632, 10, -3 }, { -3868, 10, -4 }, { -132, 10, -3 }, { 17205, 10, -4 }, { 20033, 10, -4 }, { 31356, 10, -4 }, { 22336, 10, -4 }, { -25822, 10, -4 }, { -20917, 10, -4 }, { -28129, 10, -4 }, { 1127, 10, -4 }, { -13283, 10, -4 }, { -14814, 10, -4 }, { -17241, 10, -4 }, { 277, 10, -2 }, { 27598, 10, -4 }, { 14999, 10, -4 }, { 8927, 10, -4 }, { -27705, 10, -4 }, { -23962, 10, -4 }, { -2844, 10, -3 }, { 8491, 10, -4 }, { -18218, 10, -4 }, { 9807, 10, -4 }, { -22152, 10, -4 }, { -26646, 10, -4 }, { -22825, 10, -4 }, { -2484, 10, -4 }, { 21471, 10, -4 } }, z { { -7403, 10, -4 }, { -5109, 10, -4 }, { -3603, 10, -4 }, { -5958, 10, -4 }, { 2005, 10, -4 }, { 4143, 10, -4 }, { 638, 10, -3 }, { 818, 10, -4 }, { -20144, 10, -4 }, { 3478, 10, -4 }, { 13876, 10, -4 }, { 1619, 10, -4 }, { 2927, 10, -4 }, { 6749, 10, -4 }, { 954, 10, -4 }, { 1987, 10, -4 }, { -256, 10, -4 }, { 557, 10, -4 }, { 4267, 10, -4 }, { -1775, 10, -4 }, { -5512, 10, -4 }, { -10549, 10, -4 }, { 6495, 10, -4 }, { -16155, 10, -4 }, { -5015, 10, -4 }, { 751, 10, -4 }, { 13794, 10, -4 }, { -3192, 10, -4 }, { 11729, 10, -4 }, { -1641, 10, -4 }, { -24829, 10, -4 }, { -25579, 10, -4 }, { -21721, 10, -4 }, { 6625, 10, -4 }, { 7044, 10, -4 }, { 2133, 10, -3 }, { 19604, 10, -4 }, { -186, 10, -3 }, { 742, 10, -3 }, { 1656, 10, -3 }, { -606, 10, -4 }, { -1784, 10, -4 }, { 4688, 10, -4 }, { -2941, 10, -4 }, { 1418, 10, -3 }, { -3079, 10, -4 }, { 4624, 10, -4 }, { -945, 10, -4 }, { -6524, 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 "006234EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522835, 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 { 25373, 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 { "10066227 112 18412261723385656613", "10378564 45 18272368654969011616", "10763959 59 18408603686433135049", "12730499 353 18341056328026319730", "12838862 33 17703500070112498032", "13533116 47 18261391114209636786", "14211702 104 10951756522130148157", "14251757 52 17458352974114785708", "14528608 73 18411697703674122707", "14931854 50 18272382970733481500", "14933364 13 18409450293501350937", "15183329 4 17704357658510672281", "15778101 99 18335702729101946065", "17844677 252 18341056289302632995", "18335252 114 18200866297788237037", "19377110 9 14562525155283161501", "20157964 124 18202285805426679406", "20281389 69 18114179705948155029", "20645477 70 18059866073451167462", "21033648 29 18336536218033025585", "21279426 13 18413390925889968481", "221357 26 18202283589244939616", "22289505 5 18272652372446418432", "23081809 10 17748820826554108635", "23559900 14 18201718508771085122", "29717793 49 17489592237936428460", "3004659 81 18341898489650851490", "3014965 18 18341330002735843655", "4073 2 18040720307093309899", "5104073 3 17894344459239813619", "59682541 35 8358255909413514132", "59682541 52 17561083587796882477", "59755656 215 18411137992173476575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 1983, 10, -2 }, { 236, 10, -2 }, { 105, 10, -2 }, { 2911, 10, -2 }, { 4, 10, -1 }, { 26, 10, -2 }, { 707, 10, -2 }, { 476, 10, -2 }, { 2, 10, -2 }, { -32, 10, -2 }, { -91, 10, -2 }, { 7, 10, -2 }, { 193, 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 { 85281, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 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, 13, 14, 24, 23, 25, 8, 3, 16, 2, 9, 17, 22, 4, 20, 6, 15, 18, 10, 21, 7, 11, 19, 12, 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 { "24", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }