PC-Compounds ::= { { id { id cid 54266936 }, 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 }, element { s, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 24, 22, 24, 9, 13, 14, 21, 13, 23, 20, 24, 9, 10, 11, 29, 30, 31, 32, 33, 34, 35, 36, 37, 13, 15, 16, 17, 18, 17, 38, 18, 39, 40, 41, 20, 25, 26, 23, 42, 43, 23, 44, 45, 27, 46, 28, 47, 28, 48, 49 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 33798, 10, -4 }, { 54368, 10, -4 }, { -39806, 10, -4 }, { 19612, 10, -4 }, { -40218, 10, -4 }, { 46026, 10, -4 }, { 28077, 10, -4 }, { -5805, 10, -3 }, { -53451, 10, -4 }, { -57269, 10, -4 }, { -49782, 10, -4 }, { -20182, 10, -4 }, { -34413, 10, -4 }, { 6562, 10, -4 }, { -11184, 10, -4 }, { -15808, 10, -4 }, { 2188, 10, -4 }, { -2436, 10, -4 }, { 17515, 10, -4 }, { 1637, 10, -3 }, { 29274, 10, -4 }, { 51039, 10, -4 }, { 42596, 10, -4 }, { 37812, 10, -4 }, { 6544, 10, -4 }, { 3788, 10, -4 }, { -5794, 10, -4 }, { -7176, 10, -4 }, { -68522, 10, -4 }, { -54589, 10, -4 }, { -59598, 10, -4 }, { -63222, 10, -4 }, { -61182, 10, -4 }, { -46968, 10, -4 }, { -53656, 10, -4 }, { -50196, 10, -4 }, { -39275, 10, -4 }, { -14445, 10, -4 }, { -22618, 10, -4 }, { 8799, 10, -4 }, { 917, 10, -4 }, { 25996, 10, -4 }, { 30914, 10, -4 }, { 60519, 10, -4 }, { 46294, 10, -4 }, { 7547, 10, -4 }, { 2599, 10, -4 }, { -14419, 10, -4 }, { -16852, 10, -4 } }, y { { -27571, 10, -4 }, { -7631, 10, -4 }, { 4803, 10, -4 }, { 21707, 10, -4 }, { 23905, 10, -4 }, { 17479, 10, -4 }, { -9451, 10, -4 }, { -10591, 10, -4 }, { 226, 10, -3 }, { -9027, 10, -4 }, { -2264, 10, -3 }, { 17514, 10, -4 }, { 16002, 10, -4 }, { 20331, 10, -4 }, { 23808, 10, -4 }, { 12631, 10, -4 }, { 25216, 10, -4 }, { 14038, 10, -4 }, { -26818, 10, -4 }, { -1646, 10, -3 }, { 21859, 10, -4 }, { 9675, 10, -4 }, { 16419, 10, -4 }, { -14416, 10, -4 }, { -34815, 10, -4 }, { -14044, 10, -4 }, { -32214, 10, -4 }, { -21968, 10, -4 }, { -12376, 10, -4 }, { 1191, 10, -4 }, { 1071, 10, -3 }, { -468, 10, -4 }, { -17955, 10, -4 }, { -7544, 10, -4 }, { -31862, 10, -4 }, { -23761, 10, -4 }, { -21675, 10, -4 }, { 27687, 10, -4 }, { 7776, 10, -4 }, { 3042, 10, -3 }, { 1022, 10, -3 }, { 15754, 10, -4 }, { 32169, 10, -4 }, { 15112, 10, -4 }, { 10378, 10, -4 }, { -42829, 10, -4 }, { -6076, 10, -4 }, { -38278, 10, -4 }, { -20076, 10, -4 } }, z { { 7827, 10, -4 }, { -3159, 10, -4 }, { -276, 10, -4 }, { 9154, 10, -4 }, { -13118, 10, -4 }, { 15248, 10, -4 }, { -9613, 10, -4 }, { 3593, 10, -4 }, { -3345, 10, -4 }, { 18764, 10, -4 }, { -944, 10, -4 }, { -1884, 10, -4 }, { -5839, 10, -4 }, { 5536, 10, -4 }, { -10485, 10, -4 }, { 10429, 10, -4 }, { -6776, 10, -4 }, { 14139, 10, -4 }, { 2209, 10, -4 }, { -7113, 10, -4 }, { -1343, 10, -4 }, { -7147, 10, -4 }, { 3483, 10, -4 }, { -2341, 10, -4 }, { 5792, 10, -4 }, { -13044, 10, -4 }, { -225, 10, -4 }, { -9523, 10, -4 }, { 853, 10, -4 }, { -14202, 10, -4 }, { -13, 10, -4 }, { 22114, 10, -4 }, { 23758, 10, -4 }, { 22179, 10, -4 }, { 3518, 10, -4 }, { -11828, 10, -4 }, { 1984, 10, -4 }, { -201, 10, -2 }, { 17369, 10, -4 }, { -13642, 10, -4 }, { 23743, 10, -4 }, { -9812, 10, -4 }, { -4663, 10, -4 }, { -7796, 10, -4 }, { -16979, 10, -4 }, { 13047, 10, -4 }, { -2033, 10, -3 }, { 2415, 10, -4 }, { -14092, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033C0C3800000001" }, { 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 { 632358, 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 { 40674, 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 { "10864689 126 18195813964179741871", "11112241 14 16700028673276015592", "11135609 12 17968672587876044745", "11578080 2 17315055685429902733", "12422481 6 18341620377306486139", "13402501 40 18410015463710401139", "1361 2 18261959677500885900", "14787075 74 18343300366332759423", "17492 54 18338524019619045316", "19591789 44 18411133653760446973", "20764821 26 17901401296449630871", "21197605 99 18198907100499460814", "21585482 310 17533230884915010083", "22393880 68 18267307530000610396", "23559900 14 17977372837732241050", "3298306 158 18411411825965627985", "338550 245 18336265759578636548", "392239 28 18412831265602213395", "4340502 62 18130502033003129904", "463206 1 18269838786462214759", "484989 97 18410303497408446166", "59755656 215 18410006646533134045", "6669772 16 18128521855569148896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55547, 10, -2 }, { 1208, 10, -2 }, { 439, 10, -2 }, { 128, 10, -2 }, { 829, 10, -2 }, { 153, 10, -2 }, { 25, 10, -2 }, { 99, 10, -2 }, { 142, 10, -2 }, { -101, 10, -2 }, { 6, 10, -2 }, { 42, 10, -2 }, { -21, 10, -2 }, { 109, 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 { 1151186, 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 { 3187, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 126, 17, 183, 175, 162, 122, 37, 65, 136, 73, 43, 68, 186, 160, 189, 116, 50, 195, 34, 156, 138, 132, 164, 26, 7, 176, 98, 106, 79, 139, 131, 127, 80, 74, 134, 165, 118, 174, 35, 88, 45, 91, 87, 12, 143, 137, 69, 70, 55, 6, 152, 81, 62, 158, 141, 140, 4, 124, 2, 72, 42, 49, 85, 121, 168, 190, 146, 5, 110, 77, 39, 102, 114, 75, 23, 32, 112, 120, 95, 24, 52, 86, 157, 46, 56, 11, 57, 71, 113, 185, 29, 142, 90, 196, 84, 92, 89, 103, 193, 100, 99, 47, 93, 16, 104, 191, 19, 171, 148, 107, 153, 172, 51, 192, 188, 111, 8, 179, 78, 58, 161, 40, 101, 150, 61, 125, 63, 64, 170, 123, 149, 155, 177, 28, 144, 180, 166, 36, 178, 54, 115, 151, 76, 105, 38, 21, 53, 130, 154, 30, 182, 31, 96, 27, 82, 128, 18, 184, 181, 83, 48, 10, 3, 20, 66, 173, 145, 108, 67, 44, 41, 135, 13, 147, 133, 9, 59, 22, 119, 14, 129, 169, 97, 109, 25, 33, 167, 187, 163, 194, 15, 60, 117, 159, 94 } } } } }, 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 { "33", "1 -0.08", "12 0.09", "13 0.63", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.04", "2 -0.29", "20 0.23", "21 0.34", "22 0.29", "23 0.45", "24 0.43", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.43", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.57", "9 0.28" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 8 10 11 hydrophobe", "5 1 7 19 20 24 rings", "6 12 14 15 16 17 18 rings", "6 19 20 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 3 } } }