PC-Compounds ::= { { id { id cid 3032325 }, 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 }, element { p, p, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 3, 5, 6, 9, 4, 7, 8, 10, 27, 28, 47, 48, 49, 50, 12, 13, 15, 14, 16, 17, 29, 30, 18, 31, 32, 19, 21, 20, 22, 33, 34, 35, 36, 37, 38, 23, 39, 24, 40, 25, 41, 26, 42, 27, 43, 28, 44, 27, 45, 28, 46 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 13, lbottom 15, right 12, rtop 14, rbottom 16, 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, 50 }, conformers { { x { { 69201, 10, -4 }, { -69201, 10, -4 }, { 59903, 10, -4 }, { -59903, 10, -4 }, { 83921, 10, -4 }, { 65349, 10, -4 }, { -83921, 10, -4 }, { -65347, 10, -4 }, { 68405, 10, -4 }, { -68407, 10, -4 }, { 4077, 10, -4 }, { -4078, 10, -4 }, { -813, 10, -4 }, { 813, 10, -4 }, { 18839, 10, -4 }, { -18841, 10, -4 }, { -3152, 10, -4 }, { 3158, 10, -4 }, { 25512, 10, -4 }, { -25513, 10, -4 }, { 25506, 10, -4 }, { -25507, 10, -4 }, { 39406, 10, -4 }, { -39407, 10, -4 }, { 394, 10, -2 }, { -394, 10, -2 }, { 46349, 10, -4 }, { -4635, 10, -3 }, { 6393, 10, -4 }, { -1008, 10, -3 }, { 10078, 10, -4 }, { -6395, 10, -4 }, { -10422, 10, -4 }, { -6984, 10, -4 }, { 6146, 10, -4 }, { 6987, 10, -4 }, { -6137, 10, -4 }, { 10433, 10, -4 }, { 20204, 10, -4 }, { -20205, 10, -4 }, { 20203, 10, -4 }, { -20204, 10, -4 }, { 44767, 10, -4 }, { -44767, 10, -4 }, { 44356, 10, -4 }, { -44356, 10, -4 }, { 91659, 10, -4 }, { 69346, 10, -4 }, { -91659, 10, -4 }, { -69346, 10, -4 } }, y { { 18, 10, -3 }, { -625, 10, -4 }, { -282, 10, -4 }, { 583, 10, -4 }, { 3087, 10, -4 }, { 14224, 10, -4 }, { -3186, 10, -4 }, { -15043, 10, -4 }, { -11948, 10, -4 }, { 10986, 10, -4 }, { -5268, 10, -4 }, { 5575, 10, -4 }, { -19592, 10, -4 }, { 19929, 10, -4 }, { -3956, 10, -4 }, { 426, 10, -3 }, { -25806, 10, -4 }, { 25364, 10, -4 }, { -3021, 10, -4 }, { 4007, 10, -4 }, { -3696, 10, -4 }, { 332, 10, -3 }, { -1779, 10, -4 }, { 2764, 10, -4 }, { -2456, 10, -4 }, { 2077, 10, -4 }, { -1497, 10, -4 }, { 1799, 10, -4 }, { -25742, 10, -4 }, { -20199, 10, -4 }, { 20859, 10, -4 }, { 26379, 10, -4 }, { -20171, 10, -4 }, { -36, 10, -1 }, { -26409, 10, -4 }, { 35607, 10, -4 }, { 25642, 10, -4 }, { 19409, 10, -4 }, { -3229, 10, -4 }, { 4751, 10, -4 }, { -4432, 10, -4 }, { 3522, 10, -4 }, { -1033, 10, -4 }, { 2551, 10, -4 }, { -224, 10, -3 }, { 1318, 10, -4 }, { 2844, 10, -4 }, { 16433, 10, -4 }, { -3286, 10, -4 }, { -17739, 10, -4 } }, z { { -7857, 10, -4 }, { -7835, 10, -4 }, { 539, 10, -3 }, { 5366, 10, -4 }, { -1796, 10, -4 }, { -14895, 10, -4 }, { -1618, 10, -4 }, { -1407, 10, -3 }, { -16668, 10, -4 }, { -17315, 10, -4 }, { 554, 10, -3 }, { 5234, 10, -4 }, { 6474, 10, -4 }, { 5366, 10, -4 }, { 5502, 10, -4 }, { 5271, 10, -4 }, { -7236, 10, -4 }, { -867, 10, -3 }, { 17559, 10, -4 }, { 1736, 10, -3 }, { -6592, 10, -4 }, { -679, 10, -3 }, { 1752, 10, -3 }, { 17392, 10, -4 }, { -663, 10, -3 }, { -6758, 10, -4 }, { 5426, 10, -4 }, { 5332, 10, -4 }, { 1202, 10, -3 }, { 12289, 10, -4 }, { 11142, 10, -4 }, { 10554, 10, -4 }, { -1314, 10, -3 }, { -6091, 10, -4 }, { -12981, 10, -4 }, { -8096, 10, -4 }, { -14445, 10, -4 }, { -14245, 10, -4 }, { 27037, 10, -4 }, { 26811, 10, -4 }, { -16046, 10, -4 }, { -16271, 10, -4 }, { 26942, 10, -4 }, { 2684, 10, -3 }, { -1627, 10, -3 }, { -1637, 10, -3 }, { -7819, 10, -4 }, { -23576, 10, -4 }, { -7646, 10, -4 }, { -22611, 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 "002E450500000001" }, { 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 { 136651, 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 { 6097, 10, -2 } }, { 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 12179848303432270878", "10299344 5 15697999639033552191", "10835480 77 16225766319761745481", "10906281 52 18042131968670553489", "11524674 6 11095878281232030637", "11991303 11 18336546109264301607", "12011746 2 18410292510174747433", "12166972 35 16343702149091907024", "12236239 1 17632576046381384481", "13617811 41 18410577275861674372", "13673619 4 15841551868492232248", "13685833 64 14908183045106883704", "13782708 43 16916793942154775934", "13911987 19 18259703393487382247", "14251764 18 14261346968398431680", "14251764 46 18202002131811568578", "14341114 176 15626218043867960065", "15048467 5 15574714694303226488", "15131766 46 15287355244122218358", "15461852 350 16588313812886792051", "15849732 13 18410293631177029421", "17980427 23 17749683886872727477", "18222031 100 18412259528008476785", "18681886 176 18201147845673487691", "20511986 3 15647047196402566784", "21150785 3 18409730668322881580", "21267235 1 15985105219132470065", "21315759 40 18060143115910585970", "23522609 53 17273167689974050128", "23559900 14 16988551446659005426", "23569943 247 17415294840457078958", "23576562 1 17969786465715323501", "283562 15 18268998591700713368", "3009799 131 17967250896869455005", "3633792 109 16878220853780623634", "4093350 32 11675144956801973200", "59755656 215 17346599664117771895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53697, 10, -2 }, { 21, 10, 0 }, { 166, 10, -2 }, { 162, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 2, 10, -1 }, { 4, 10, -2 }, { -891, 10, -2 }, { 0, 10, 0 }, { -52, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -38, 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 { 1102412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 6, 4, 7, 2, 3 } } } } }, 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 { "38", "1 1.51", "10 -0.7", "11 -0.17", "12 -0.17", "13 0.14", "14 0.14", "15 0.03", "16 0.03", "19 -0.15", "2 1.51", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "3 -0.35", "39 0.15", "4 -0.35", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "48 0.5", "49 0.5", "5 -0.77", "50 0.5", "6 -0.77", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 8, 10, 0 } }, { 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 { "12", "1 10 acceptor", "1 17 hydrophobe", "1 18 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 5 6 9 anion", "4 2 7 8 10 anion", "6 15 19 21 23 25 27 rings", "6 16 20 22 24 26 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }