PC-Compounds ::= { { id { id cid 55401795 }, 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, 50, 51 }, element { o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 22, 25, 23, 26, 14, 15, 16, 6, 7, 17, 18, 8, 18, 10, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 17, 41, 42, 19, 20, 21, 22, 43, 24, 44, 23, 24, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 44148, 10, -4 }, { -39544, 10, -4 }, { -57129, 10, -4 }, { 382, 10, -2 }, { 13502, 10, -4 }, { 3334, 10, -4 }, { 11247, 10, -4 }, { -1227, 10, -4 }, { 18993, 10, -4 }, { 15034, 10, -4 }, { 32361, 10, -4 }, { 25703, 10, -4 }, { 43933, 10, -4 }, { 30822, 10, -4 }, { 48294, 10, -4 }, { 37118, 10, -4 }, { 26607, 10, -4 }, { -567, 10, -3 }, { -18868, 10, -4 }, { -22885, 10, -4 }, { -27695, 10, -4 }, { -35732, 10, -4 }, { -44558, 10, -4 }, { -40538, 10, -4 }, { -29925, 10, -4 }, { -65525, 10, -4 }, { 18751, 10, -4 }, { 111, 10, -2 }, { 61, 10, -2 }, { 1195, 10, -3 }, { 35055, 10, -4 }, { 31076, 10, -4 }, { 33956, 10, -4 }, { 21266, 10, -4 }, { 41335, 10, -4 }, { 52595, 10, -4 }, { 22315, 10, -4 }, { 37794, 10, -4 }, { 51293, 10, -4 }, { 57271, 10, -4 }, { 29401, 10, -4 }, { 25037, 10, -4 }, { -15759, 10, -4 }, { -2484, 10, -3 }, { -46851, 10, -4 }, { -34647, 10, -4 }, { -27267, 10, -4 }, { -21149, 10, -4 }, { -7512, 10, -3 }, { -61491, 10, -4 }, { -67591, 10, -4 } }, y { { 18508, 10, -4 }, { -18506, 10, -4 }, { -605, 10, -3 }, { -3356, 10, -4 }, { 17463, 10, -4 }, { 8963, 10, -4 }, { 27396, 10, -4 }, { 2546, 10, -3 }, { -14395, 10, -4 }, { -23089, 10, -4 }, { -18101, 10, -4 }, { -25442, 10, -4 }, { -8745, 10, -4 }, { -12775, 10, -4 }, { -8834, 10, -4 }, { 10585, 10, -4 }, { 15961, 10, -4 }, { 1438, 10, -3 }, { 9117, 10, -4 }, { -226, 10, -3 }, { 15367, 10, -4 }, { -7388, 10, -4 }, { -1139, 10, -4 }, { 10237, 10, -4 }, { -24287, 10, -4 }, { 928, 10, -4 }, { -3787, 10, -4 }, { -15611, 10, -4 }, { -1878, 10, -3 }, { -32915, 10, -4 }, { -28523, 10, -4 }, { -17438, 10, -4 }, { -31312, 10, -4 }, { -31839, 10, -4 }, { 1467, 10, -4 }, { -11637, 10, -4 }, { -8102, 10, -4 }, { -1565, 10, -3 }, { -18849, 10, -4 }, { -2584, 10, -4 }, { 26126, 10, -4 }, { 10277, 10, -4 }, { -6857, 10, -4 }, { 24245, 10, -4 }, { 15605, 10, -4 }, { -33019, 10, -4 }, { -17454, 10, -4 }, { -27953, 10, -4 }, { -4342, 10, -4 }, { 638, 10, -4 }, { 1114, 10, -3 } }, z { { -384, 10, -4 }, { 12256, 10, -4 }, { -5292, 10, -4 }, { 4968, 10, -4 }, { 8263, 10, -4 }, { 10275, 10, -4 }, { -447, 10, -4 }, { -4551, 10, -4 }, { -15973, 10, -4 }, { -402, 10, -3 }, { -2244, 10, -3 }, { 6658, 10, -4 }, { -18813, 10, -4 }, { 13521, 10, -4 }, { -4144, 10, -4 }, { 5954, 10, -4 }, { 15337, 10, -4 }, { 2034, 10, -4 }, { 18, 10, -3 }, { 7177, 10, -4 }, { -863, 10, -3 }, { 5368, 10, -4 }, { -3442, 10, -4 }, { -10442, 10, -4 }, { 2106, 10, -3 }, { -14473, 10, -4 }, { -1329, 10, -3 }, { -23512, 10, -4 }, { 652, 10, -4 }, { -7828, 10, -4 }, { -20401, 10, -4 }, { -33326, 10, -4 }, { 2511, 10, -4 }, { 14401, 10, -4 }, { -21866, 10, -4 }, { -24899, 10, -4 }, { 1843, 10, -3 }, { 21486, 10, -4 }, { -907, 10, -4 }, { -3265, 10, -4 }, { 18362, 10, -4 }, { 24499, 10, -4 }, { 13935, 10, -4 }, { -1422, 10, -3 }, { -17439, 10, -4 }, { 25685, 10, -4 }, { 29198, 10, -4 }, { 15623, 10, -4 }, { -14708, 10, -4 }, { -24653, 10, -4 }, { -11093, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034D5D4300000005" }, { 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 { 746338, 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 { 30451, 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 18410297973399885047", "12553582 1 18264787483899266539", "12596602 18 15554439730189347291", "12778500 126 15482405152786473083", "13150687 139 18267594684022059988", "13224815 77 18201157654909429454", "13402501 40 18409728477968941875", "13464513 79 18131631162962255574", "13533116 47 17203604913140487985", "1361 2 18201994435331018655", "13617811 41 17385438800990314133", "14251740 57 17489587848654088367", "14251757 17 18334007268622414843", "14251764 30 16342317752610558470", "14386348 63 18407477769387971795", "14617045 38 18334298656405042187", "14840074 17 17988923396724469437", "15183329 4 18337100169499849165", "15635459 17 18342457015112958498", "15664445 248 18259990383566838884", "17357779 13 18200326437193714730", "17492 54 18338537312849015796", "20403669 9 18411417293616907053", "20511986 3 16081370790623042415", "20645477 70 18201994439150939364", "21197605 99 17912074259556374255", "2215653 11 18409156728249893341", "22849339 104 17749678480078620435", "23557571 272 18335983073521589324", "23559900 14 18188766270887374113", "239999 70 18342454846734488884", "2871803 45 18410292489127288976", "3004659 81 17604419692250507850", "3737641 26 16341753681823718414", "463206 1 18129932511823222143", "5895379 119 16227163696272625356", "59755656 215 18334849524683881933", "6669772 16 18271804671094068678", "6823239 73 18335704970157100674", "9709674 26 18261948674115543505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49255, 10, -2 }, { 1211, 10, -2 }, { 29, 10, -1 }, { 179, 10, -2 }, { 106, 10, -1 }, { 15, 10, -2 }, { 24, 10, -2 }, { -284, 10, -2 }, { 381, 10, -2 }, { -145, 10, -2 }, { -56, 10, -2 }, { -48, 10, -2 }, { -96, 10, -2 }, { 231, 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 { 102743, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2771, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 114, 53, 113, 84, 17, 21, 67, 70, 117, 64, 51, 92, 27, 58, 45, 18, 59, 106, 47, 78, 103, 10, 16, 22, 98, 19, 87, 62, 81, 4, 60, 90, 39, 7, 93, 32, 115, 37, 68, 69, 72, 95, 65, 66, 34, 116, 63, 15, 55, 41, 108, 83, 80, 74, 118, 49, 100, 23, 3, 33, 36, 99, 6, 89, 96, 50, 107, 29, 30, 91, 109, 14, 82, 24, 40, 101, 111, 52, 44, 112, 48, 12, 104, 105, 28, 43, 110, 94, 102, 13, 11, 26, 25, 31, 85, 61, 56, 35, 76, 86, 1, 77, 9, 79, 75, 20, 88, 2, 54, 73, 38, 71, 42, 46, 8, 57, 97 } } } } }, 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 { "24", "1 -0.57", "14 0.3", "15 0.3", "16 0.57", "17 0.32", "18 0.46", "19 0.05", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "4 -0.66", "43 0.15", "44 0.15", "45 0.15", "5 0.58", "6 -0.71", "7 -0.42", "8 -0.23" } }, { 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 { 76, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 6 8 18 cation", "5 5 6 7 8 18 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 1 } } }