PC-Compounds ::= { { id { id cid 70442662 }, 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 }, element { o, o, o, o, o, o, 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, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 7, 17, 8, 14, 18, 17, 20, 22, 8, 9, 10, 11, 25, 26, 27, 28, 29, 30, 12, 13, 15, 31, 16, 32, 15, 16, 33, 34, 19, 20, 35, 36, 21, 37, 22, 38, 39, 23, 24, 40, 41, 42 }, order { single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -47885, 10, -4 }, { -34145, 10, -4 }, { 27324, 10, -4 }, { -32935, 10, -4 }, { 5146, 10, -3 }, { 59843, 10, -4 }, { -3701, 10, -3 }, { -28803, 10, -4 }, { -29683, 10, -4 }, { -43054, 10, -4 }, { -14028, 10, -4 }, { -8092, 10, -4 }, { -6068, 10, -4 }, { 13763, 10, -4 }, { 5803, 10, -4 }, { 7828, 10, -4 }, { -4427, 10, -3 }, { 34857, 10, -4 }, { -56664, 10, -4 }, { 47871, 10, -4 }, { -55993, 10, -4 }, { 57054, 10, -4 }, { 62295, 10, -4 }, { 70534, 10, -4 }, { -23694, 10, -4 }, { -22631, 10, -4 }, { -36705, 10, -4 }, { -48486, 10, -4 }, { -35438, 10, -4 }, { -50315, 10, -4 }, { -14107, 10, -4 }, { -10572, 10, -4 }, { 10372, 10, -4 }, { 13652, 10, -4 }, { 29622, 10, -4 }, { 36909, 10, -4 }, { -66245, 10, -4 }, { -65097, 10, -4 }, { -46573, 10, -4 }, { 59468, 10, -4 }, { 74428, 10, -4 }, { 73591, 10, -4 } }, y { { -261, 10, -4 }, { 5934, 10, -4 }, { 12762, 10, -4 }, { -17714, 10, -4 }, { 14892, 10, -4 }, { -10286, 10, -4 }, { 8906, 10, -4 }, { 7918, 10, -4 }, { 4119, 10, -4 }, { 22797, 10, -4 }, { 9187, 10, -4 }, { 2089, 10, -3 }, { -1314, 10, -4 }, { 11589, 10, -4 }, { 22092, 10, -4 }, { -114, 10, -4 }, { -13195, 10, -4 }, { 765, 10, -4 }, { -21041, 10, -4 }, { 387, 10, -3 }, { -34203, 10, -4 }, { -7705, 10, -4 }, { -14739, 10, -4 }, { -25149, 10, -4 }, { 12256, 10, -4 }, { -4065, 10, -4 }, { 848, 10, -4 }, { 25905, 10, -4 }, { 30356, 10, -4 }, { 22822, 10, -4 }, { 2922, 10, -3 }, { -10458, 10, -4 }, { 31239, 10, -4 }, { -8411, 10, -4 }, { -6437, 10, -4 }, { -3508, 10, -4 }, { -1599, 10, -3 }, { -3996, 10, -3 }, { -39545, 10, -4 }, { -11262, 10, -4 }, { -3027, 10, -3 }, { -28829, 10, -4 } }, z { { 4866, 10, -4 }, { -17046, 10, -4 }, { -5473, 10, -4 }, { 2455, 10, -4 }, { 7008, 10, -4 }, { 17326, 10, -4 }, { 6805, 10, -4 }, { -6126, 10, -4 }, { 19292, 10, -4 }, { 8655, 10, -4 }, { -5945, 10, -4 }, { -1213, 10, -4 }, { -10515, 10, -4 }, { -5628, 10, -4 }, { -1055, 10, -4 }, { -10359, 10, -4 }, { 2811, 10, -4 }, { -3774, 10, -4 }, { 1044, 10, -4 }, { 3145, 10, -4 }, { -1151, 10, -4 }, { 5729, 10, -4 }, { -6162, 10, -4 }, { -4688, 10, -4 }, { 2356, 10, -3 }, { 17604, 10, -4 }, { 27054, 10, -4 }, { -344, 10, -4 }, { 10755, 10, -4 }, { 16864, 10, -4 }, { 2284, 10, -4 }, { -14287, 10, -4 }, { 2621, 10, -4 }, { -14253, 10, -4 }, { 2636, 10, -4 }, { -13632, 10, -4 }, { 155, 10, -3 }, { -2449, 10, -4 }, { -1714, 10, -4 }, { -16025, 10, -4 }, { -13425, 10, -4 }, { 5044, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432DEA600000001" }, { 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 { 750004, 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 { 45683, 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 { "10 15 16702303472628676448", "10319926 262 18131359570241043548", "12422481 6 17775002350237232046", "12596602 18 18273214209860535016", "12895836 83 8646499505284697263", "13073987 5 18271526489513885520", "13533116 47 18265334095554572096", "13782708 43 18040433321361892758", "14211702 104 18336834185694994306", "14251740 57 18408603695470955824", "14251764 30 18413388718319223354", "14420673 8 18340492153722258814", "14528608 73 8790881883196993936", "14556957 393 15140969404951536094", "15183329 4 13984657040558826870", "15188451 53 18342454880899204423", "15348495 7 18273494576709530152", "15537594 2 17603868849888852794", "15880784 105 18412548716999593768", "17627616 140 17749380408752692835", "17780758 139 18273496749762515145", "17844677 252 17894912910835707916", "17857418 61 18186800309240916867", "17913733 40 15841559560884609422", "1813 80 17894634755768094260", "18222031 100 16950280719998844788", "18927931 339 18114468859561636565", "19784866 240 18114464560810790423", "20028762 73 18410292523683076546", "20621476 66 9511192853927019599", "21033648 29 15482406265567806401", "21424621 283 10663824078657512294", "21637258 2 17749099007127106360", "21682296 61 18410860940796984750", "23522609 53 17972351493363475796", "23559900 14 18113052761969211924", "25122255 55 18409174285902379382", "270888 7 10087656883390645143", "2748736 6 10663807573700041522", "2767999 5 11887662954217478394", "2838139 119 9295278431592145614", "312425 54 18342458093603080312", "392239 28 16200148837264720179", "4409770 3 18043242441066107309", "465052 167 18342741810964162934", "474113 269 18200587125257265831", "5104073 3 18202281407686273240", "543368 44 10519982647644619099", "559249 180 18334575733635590521", "5718773 13 18265893734727031223", "57724786 102 11311514479753101996", "5924683 9 18411140260100643145", "636775 72 9222931661754724582", "636775 8 18340779127259877142", "76465 3 18262519307549387133", "7970288 3 18408884048913017798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45869, 10, -2 }, { 175, 10, -1 }, { 29, 10, -1 }, { 124, 10, -2 }, { 2139, 10, -2 }, { 166, 10, -2 }, { -25, 10, -2 }, { 1433, 10, -2 }, { -36, 10, -1 }, { -268, 10, -2 }, { -4, 10, -2 }, { -7, 10, -2 }, { -13, 10, -2 }, { -13, 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 { 95391, 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 { 2589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 155, 66, 159, 165, 111, 44, 11, 198, 49, 74, 203, 126, 71, 152, 61, 115, 105, 77, 195, 162, 68, 129, 24, 179, 174, 142, 8, 143, 204, 150, 173, 28, 40, 25, 137, 186, 134, 70, 99, 21, 182, 51, 180, 156, 140, 42, 81, 197, 127, 79, 176, 177, 146, 184, 192, 114, 144, 46, 120, 26, 93, 67, 141, 27, 149, 158, 34, 107, 35, 121, 205, 98, 187, 122, 160, 189, 209, 171, 206, 76, 45, 151, 18, 164, 32, 139, 170, 63, 97, 106, 64, 38, 96, 15, 161, 90, 199, 62, 110, 20, 185, 103, 191, 22, 41, 124, 109, 101, 196, 188, 80, 108, 36, 166, 19, 92, 104, 193, 59, 128, 33, 83, 73, 53, 55, 102, 58, 54, 85, 131, 200, 181, 95, 148, 84, 88, 56, 207, 60, 135, 201, 163, 91, 47, 119, 78, 130, 82, 208, 125, 9, 50, 86, 138, 12, 175, 6, 190, 194, 16, 123, 72, 87, 154, 172, 147, 69, 183, 65, 167, 178, 29, 2, 157, 112, 94, 133, 17, 136, 23, 48, 153, 52, 118, 10, 30, 37, 89, 132, 210, 31, 202, 113, 7, 3, 75, 145, 39, 43, 168, 4, 5, 117, 100, 57, 116, 14, 13, 169 } } } } }, 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 { "32", "1 -0.43", "11 0.09", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.71", "18 0.34", "19 -0.14", "2 -0.57", "20 0.51", "21 -0.3", "22 0.56", "23 -0.14", "24 -0.3", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.57", "7 0.34", "8 0.42" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 21 hydrophobe", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 7 9 10 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 24, 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 2 } } }