PC-Compounds ::= { { id { id cid 68633474 }, 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 { s, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 17, 18, 18, 19, 10, 11, 8, 9, 12, 15, 16, 16, 35, 36, 18, 20, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 14, 15, 31, 16, 32, 17, 33, 34, 20, 21, 22, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 31463, 10, -4 }, { 29152, 10, -4 }, { -38124, 10, -4 }, { -22681, 10, -4 }, { 867, 10, -4 }, { -13812, 10, -4 }, { 28039, 10, -4 }, { -16366, 10, -4 }, { -37068, 10, -4 }, { -24517, 10, -4 }, { -44116, 10, -4 }, { -14828, 10, -4 }, { -3541, 10, -4 }, { -18276, 10, -4 }, { 3902, 10, -4 }, { -10172, 10, -4 }, { 16079, 10, -4 }, { 29416, 10, -4 }, { 27035, 10, -4 }, { 26672, 10, -4 }, { 259, 10, -2 }, { 24979, 10, -4 }, { -6109, 10, -4 }, { -1599, 10, -3 }, { -38654, 10, -4 }, { -41468, 10, -4 }, { -20522, 10, -4 }, { -24091, 10, -4 }, { -43813, 10, -4 }, { -54637, 10, -4 }, { -721, 10, -4 }, { -26931, 10, -4 }, { 16254, 10, -4 }, { 15951, 10, -4 }, { -18919, 10, -4 }, { -7825, 10, -4 }, { 1672, 10, -3 }, { 34423, 10, -4 }, { 25623, 10, -4 }, { 15567, 10, -4 }, { 248, 10, -2 }, { 3322, 10, -3 } }, y { { 1956, 10, -3 }, { -1089, 10, -4 }, { -27349, 10, -4 }, { -3935, 10, -4 }, { 30741, 10, -4 }, { 39836, 10, -4 }, { -7248, 10, -4 }, { -16754, 10, -4 }, { -3129, 10, -4 }, { -2823, 10, -3 }, { -15337, 10, -4 }, { 763, 10, -3 }, { 8745, 10, -4 }, { 18057, 10, -4 }, { 204, 10, -2 }, { 29295, 10, -4 }, { 21943, 10, -4 }, { 2796, 10, -4 }, { -17601, 10, -4 }, { -18932, 10, -4 }, { -27832, 10, -4 }, { -31568, 10, -4 }, { -17453, 10, -4 }, { -17651, 10, -4 }, { -2867, 10, -4 }, { 589, 10, -3 }, { -37804, 10, -4 }, { -28251, 10, -4 }, { -15281, 10, -4 }, { -15364, 10, -4 }, { 807, 10, -4 }, { 1753, 10, -3 }, { 32055, 10, -4 }, { 15045, 10, -4 }, { 37552, 10, -4 }, { 48001, 10, -4 }, { -26394, 10, -4 }, { -27356, 10, -4 }, { -37949, 10, -4 }, { -36442, 10, -4 }, { -29785, 10, -4 }, { -38449, 10, -4 } }, z { { 7625, 10, -4 }, { -14986, 10, -4 }, { 43, 10, -4 }, { 183, 10, -3 }, { 374, 10, -4 }, { -1604, 10, -3 }, { 10097, 10, -4 }, { -1587, 10, -4 }, { -922, 10, -4 }, { 4267, 10, -4 }, { 4888, 10, -4 }, { 1344, 10, -4 }, { 9388, 10, -4 }, { -7186, 10, -4 }, { 8537, 10, -4 }, { -7296, 10, -4 }, { 17024, 10, -4 }, { 1728, 10, -4 }, { -10862, 10, -4 }, { 2861, 10, -4 }, { -21448, 10, -4 }, { 10322, 10, -4 }, { 2185, 10, -4 }, { -12514, 10, -4 }, { -11774, 10, -4 }, { 3492, 10, -4 }, { 774, 10, -4 }, { 15226, 10, -4 }, { 15851, 10, -4 }, { 1866, 10, -4 }, { 16234, 10, -4 }, { -13714, 10, -4 }, { 21243, 10, -4 }, { 25538, 10, -4 }, { -2448, 10, -3 }, { -16125, 10, -4 }, { -27244, 10, -4 }, { -2831, 10, -3 }, { -17279, 10, -4 }, { 7582, 10, -4 }, { 21122, 10, -4 }, { 8191, 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 "0417438200000001" }, { 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 { 607901, 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 { 45671, 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 { "10064457 181 17124231370420877944", "10616163 171 17183907415732218011", "12506688 2 18342459265633376976", "12553582 1 18336269045471314675", "13533116 47 17845097432242477475", "14223421 5 18412823577747624190", "15635459 17 18271250528890047938", "15664445 248 18190473833403273485", "17093844 170 18266171914830180249", "17492 54 17611487606544985820", "1813 80 17968380168942809961", "20600515 1 17623839133787518280", "20642791 105 17683511841444986795", "20645477 70 18129093605825890399", "20905425 154 18410284809741640026", "21197605 99 16754661408790557931", "21285901 2 18336531790354253717", "21315764 371 16055456461334811759", "2255824 54 17832149698697460365", "23184049 29 18339640015030746346", "23557571 272 18199743636028084490", "23559900 14 18411415081877873156", "3027735 51 16030690602127350964", "3060560 45 17615407395103900412", "314173 41 18263655128746540835", "38695281 34 17397550187152181837", "6443956 14 18125726931144110193", "81228 2 18334020475441647681", "9709674 26 18269546140096102404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43466, 10, -2 }, { 679, 10, -2 }, { 484, 10, -2 }, { 151, 10, -2 }, { 338, 10, -2 }, { 1, 10, 0 }, { 43, 10, -2 }, { -508, 10, -2 }, { 3, 10, -2 }, { 39, 10, -2 }, { 74, 10, -2 }, { -121, 10, -2 }, { 1, 10, -1 }, { 183, 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 { 889435, 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 { 2542, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 185, 11, 144, 205, 95, 177, 161, 227, 135, 245, 100, 184, 58, 45, 126, 201, 90, 115, 241, 82, 53, 231, 127, 202, 33, 235, 255, 121, 214, 86, 129, 228, 139, 5, 251, 28, 80, 118, 207, 12, 236, 165, 190, 122, 166, 89, 153, 192, 260, 141, 197, 253, 46, 152, 78, 249, 117, 203, 222, 155, 223, 13, 258, 101, 187, 109, 194, 18, 186, 182, 35, 104, 88, 221, 248, 212, 178, 42, 191, 114, 224, 87, 108, 66, 179, 71, 240, 164, 134, 174, 219, 79, 211, 193, 84, 116, 171, 220, 136, 59, 209, 200, 261, 167, 180, 21, 105, 143, 239, 130, 163, 110, 98, 113, 256, 237, 189, 234, 77, 225, 24, 62, 257, 150, 217, 31, 73, 52, 133, 218, 83, 32, 125, 94, 229, 204, 30, 19, 247, 103, 216, 27, 93, 69, 246, 55, 233, 215, 41, 65, 49, 250, 37, 38, 142, 213, 173, 4, 252, 25, 40, 112, 157, 154, 47, 232, 50, 128, 43, 146, 230, 106, 119, 188, 137, 64, 170, 206, 81, 259, 74, 172, 67, 26, 243, 238, 156, 2, 57, 131, 147, 151, 7, 34, 14, 175, 102, 168, 22, 181, 61, 242, 97, 63, 75, 208, 39, 195, 183, 198, 107, 120, 111, 196, 48, 199, 244, 54, 3, 124, 96, 68, 210, 254, 160, 51, 60, 23, 226, 140, 148, 70, 16, 176, 92, 15, 132, 158, 56, 99, 6, 138, 8, 159, 76, 85, 72, 29, 44, 10, 169, 36, 123, 17, 91, 145, 9, 162, 149, 20 } } } } }, 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 { "26", "1 -0.29", "10 0.28", "11 0.28", "12 0.1", "13 -0.15", "14 -0.15", "15 0.17", "16 0.41", "17 0.37", "18 0.43", "19 -0.14", "2 -0.08", "20 0.05", "21 0.18", "22 0.18", "3 -0.56", "31 0.15", "32 0.15", "35 0.4", "36 0.4", "4 -0.84", "5 -0.62", "6 -0.9", "7 -0.57", "8 0.37", "9 0.37" } }, { 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 { 52, 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 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "5 2 7 18 19 20 rings", "6 3 4 8 9 10 11 rings", "6 5 12 13 14 15 16 rings" } } }, count { heavy-atom 22, 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 } } }