PC-Compounds ::= { { id { id cid 70322424 }, 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, 52 }, element { o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 9, 9, 10, 37, 15, 22, 44, 23, 26, 6, 7, 8, 28, 9, 29, 30, 11, 13, 12, 14, 15, 31, 32, 16, 33, 17, 34, 18, 35, 19, 36, 38, 39, 20, 40, 21, 41, 20, 42, 21, 43, 47, 48, 23, 45, 46, 24, 25, 49, 27, 50, 27, 51, 52 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 52 }, conformers { { x { { -12934, 10, -4 }, { -1209, 10, -4 }, { 24967, 10, -4 }, { 34604, 10, -4 }, { -18849, 10, -4 }, { -23193, 10, -4 }, { -12785, 10, -4 }, { -29986, 10, -4 }, { -12164, 10, -4 }, { 10612, 10, -4 }, { -16872, 10, -4 }, { -38818, 10, -4 }, { -3154, 10, -4 }, { -31338, 10, -4 }, { 20688, 10, -4 }, { -11328, 10, -4 }, { -49002, 10, -4 }, { 2391, 10, -4 }, { -41523, 10, -4 }, { -1696, 10, -4 }, { -50356, 10, -4 }, { 349, 10, -2 }, { 39543, 10, -4 }, { 48448, 10, -4 }, { 5255, 10, -3 }, { 38816, 10, -4 }, { 47689, 10, -4 }, { -10755, 10, -4 }, { -26365, 10, -4 }, { -31937, 10, -4 }, { 7774, 10, -4 }, { 14876, 10, -4 }, { -24536, 10, -4 }, { -38281, 10, -4 }, { 127, 10, -4 }, { -24539, 10, -4 }, { -1447, 10, -4 }, { 16213, 10, -4 }, { 29299, 10, -4 }, { -14554, 10, -4 }, { -55916, 10, -4 }, { 9886, 10, -4 }, { -42582, 10, -4 }, { 16869, 10, -4 }, { 43641, 10, -4 }, { 30714, 10, -4 }, { 2611, 10, -4 }, { -58295, 10, -4 }, { 5219, 10, -3 }, { 59522, 10, -4 }, { 34727, 10, -4 }, { 50748, 10, -4 } }, y { { 37118, 10, -4 }, { 24485, 10, -4 }, { 14527, 10, -4 }, { -13582, 10, -4 }, { 2748, 10, -4 }, { 17048, 10, -4 }, { 1812, 10, -4 }, { -7509, 10, -4 }, { 27448, 10, -4 }, { 32764, 10, -4 }, { 10656, 10, -4 }, { -10175, 10, -4 }, { -7885, 10, -4 }, { -1422, 10, -3 }, { 28185, 10, -4 }, { 9804, 10, -4 }, { -19554, 10, -4 }, { -8737, 10, -4 }, { -23601, 10, -4 }, { 108, 10, -4 }, { -26268, 10, -4 }, { 10146, 10, -4 }, { -3922, 10, -4 }, { -6265, 10, -4 }, { -19365, 10, -4 }, { -2619, 10, -3 }, { -29576, 10, -4 }, { -169, 10, -4 }, { 17116, 10, -4 }, { 20384, 10, -4 }, { 43178, 10, -4 }, { 32201, 10, -4 }, { 18154, 10, -4 }, { -5022, 10, -4 }, { -14834, 10, -4 }, { -12218, 10, -4 }, { 16445, 10, -4 }, { 28825, 10, -4 }, { 34963, 10, -4 }, { 16647, 10, -4 }, { -21595, 10, -4 }, { -1629, 10, -3 }, { -28822, 10, -4 }, { 8331, 10, -4 }, { 16781, 10, -4 }, { 10589, 10, -4 }, { -565, 10, -4 }, { -3356, 10, -3 }, { 1771, 10, -4 }, { -21613, 10, -4 }, { -33783, 10, -4 }, { -3986, 10, -3 } }, z { { -192, 10, -4 }, { 15324, 10, -4 }, { 7777, 10, -4 }, { -7305, 10, -4 }, { 4858, 10, -4 }, { 8851, 10, -4 }, { -9105, 10, -4 }, { 671, 10, -3 }, { 7338, 10, -4 }, { 15484, 10, -4 }, { -19086, 10, -4 }, { -375, 10, -3 }, { -11894, 10, -4 }, { 18863, 10, -4 }, { 5041, 10, -4 }, { -31856, 10, -4 }, { -2059, 10, -4 }, { -24665, 10, -4 }, { 20555, 10, -4 }, { -34646, 10, -4 }, { 10094, 10, -4 }, { -1929, 10, -4 }, { 761, 10, -4 }, { 11114, 10, -4 }, { 1333, 10, -3 }, { -485, 10, -3 }, { 5238, 10, -4 }, { 11708, 10, -4 }, { 19368, 10, -4 }, { 3132, 10, -4 }, { 1361, 10, -3 }, { 25561, 10, -4 }, { -17432, 10, -4 }, { -13278, 10, -4 }, { -421, 10, -3 }, { 271, 10, -2 }, { 21517, 10, -4 }, { -4955, 10, -4 }, { 5322, 10, -4 }, { -3965, 10, -3 }, { -10183, 10, -4 }, { -26841, 10, -4 }, { 3002, 10, -3 }, { 7458, 10, -4 }, { -1813, 10, -4 }, { -12067, 10, -4 }, { -44593, 10, -4 }, { 11414, 10, -4 }, { 17367, 10, -4 }, { 21344, 10, -4 }, { -11434, 10, -4 }, { 6783, 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 "043108F800000001" }, { 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 { 634904, 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 { 40598, 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 { "10764073 3 18341900637182472477", "107951 10 17763176943150084081", "12422481 6 17274274854679138979", "12553582 1 17988632022238706580", "12633257 1 18199207108423233545", "13947930 73 18042958955933672930", "14910302 57 17604131667395650050", "15475509 35 17757577500525100347", "15475509 8 17022893559103753471", "15664445 248 16517085335724242436", "19315092 285 18040158439698207654", "19319366 153 17908990147169029260", "21315759 227 18261945263864440690", "23419403 2 18337095869952431469", "23559900 14 17822284730028008927", "345986 75 17631745970494085409", "469060 322 17560499751612998231", "484985 159 17682953298281154410", "9981440 41 17270305488721882773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53483, 10, -2 }, { 1038, 10, -2 }, { 41, 10, -1 }, { 268, 10, -2 }, { 538, 10, -2 }, { 183, 10, -2 }, { -259, 10, -2 }, { -1216, 10, -2 }, { 502, 10, -2 }, { 67, 10, -2 }, { 222, 10, -2 }, { -12, 10, -1 }, { 38, 10, -2 }, { 135, 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 { 1131944, 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 { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 45, 19, 54, 3, 38, 41, 12, 23, 83, 59, 37, 52, 2, 46, 14, 32, 28, 18, 66, 7, 76, 84, 4, 73, 35, 33, 40, 31, 79, 82, 65, 63, 36, 58, 51, 49, 61, 10, 25, 24, 15, 64, 81, 13, 55, 27, 56, 9, 39, 57, 47, 71, 68, 30, 8, 42, 53, 29, 11, 72, 74, 78, 5, 16, 60, 44, 50, 48, 20, 6, 34, 80, 43, 70, 26, 69, 62, 67, 77, 21, 22, 75 } } } } }, 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 { "43", "1 -0.57", "10 0.3", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 0.41", "23 0.17", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "3 -0.9", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.36", "47 0.15", "48 0.15", "49 0.15", "5 0.29", "50 0.15", "51 0.15", "52 0.15", "6 0.06", "7 -0.14", "8 -0.14", "9 0.57" } }, { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 23 24 25 26 27 rings", "6 7 11 13 16 18 20 rings", "6 8 12 14 17 19 21 rings" } } }, count { heavy-atom 27, 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 } } }