PC-Compounds ::= { { id { id cid 60542126 }, 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, 53, 54, 55, 56 }, element { s, s, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 17, 19, 20, 14, 24, 27, 25, 28, 8, 14, 40, 18, 20, 9, 10, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 13, 36, 37, 38, 39, 15, 16, 41, 42, 43, 44, 18, 45, 46, 19, 47, 21, 22, 23, 24, 48, 26, 49, 25, 26, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 14, bottom 16, below 41, parity any, type tetrahedral } }, 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, 53, 54, 55, 56 }, conformers { { x { { -30899, 10, -4 }, { 16348, 10, -4 }, { -49861, 10, -4 }, { 3119, 10, -3 }, { 56909, 10, -4 }, { -313, 10, -2 }, { 833, 10, -4 }, { -3854, 10, -3 }, { -30649, 10, -4 }, { -42106, 10, -4 }, { -18465, 10, -4 }, { -29903, 10, -4 }, { -22281, 10, -4 }, { -37673, 10, -4 }, { -27863, 10, -4 }, { -29537, 10, -4 }, { -21934, 10, -4 }, { -7093, 10, -4 }, { -481, 10, -4 }, { 13369, 10, -4 }, { 2458, 10, -3 }, { 22506, 10, -4 }, { 37487, 10, -4 }, { 33339, 10, -4 }, { 46246, 10, -4 }, { 4832, 10, -3 }, { 17698, 10, -4 }, { 69763, 10, -4 }, { -47898, 10, -4 }, { -274, 10, -2 }, { -37243, 10, -4 }, { -49372, 10, -4 }, { -46966, 10, -4 }, { -13687, 10, -4 }, { -11031, 10, -4 }, { -232, 10, -2 }, { -33106, 10, -4 }, { -28478, 10, -4 }, { -13249, 10, -4 }, { -21192, 10, -4 }, { -1753, 10, -3 }, { -39658, 10, -4 }, { -27827, 10, -4 }, { -22379, 10, -4 }, { -25538, 10, -4 }, { -2424, 10, -3 }, { -4555, 10, -4 }, { 12296, 10, -4 }, { 3975, 10, -3 }, { 58051, 10, -4 }, { 17852, 10, -4 }, { 11532, 10, -4 }, { 13456, 10, -4 }, { 77053, 10, -4 }, { 72491, 10, -4 }, { 70483, 10, -4 } }, y { { 29173, 10, -4 }, { 35269, 10, -4 }, { 5116, 10, -4 }, { -23003, 10, -4 }, { -15035, 10, -4 }, { -7528, 10, -4 }, { 14666, 10, -4 }, { -19117, 10, -4 }, { -3199, 10, -3 }, { -17705, 10, -4 }, { -33339, 10, -4 }, { -19077, 10, -4 }, { -32012, 10, -4 }, { 3751, 10, -4 }, { 14627, 10, -4 }, { 1846, 10, -3 }, { 23599, 10, -4 }, { 25648, 10, -4 }, { 37681, 10, -4 }, { 18552, 10, -4 }, { 986, 10, -3 }, { -2532, 10, -4 }, { 13857, 10, -4 }, { -10927, 10, -4 }, { -6929, 10, -4 }, { 5464, 10, -4 }, { -26331, 10, -4 }, { -10195, 10, -4 }, { -19655, 10, -4 }, { -32402, 10, -4 }, { -4061, 10, -3 }, { -25486, 10, -4 }, { -8059, 10, -4 }, { -43057, 10, -4 }, { -25696, 10, -4 }, { -10523, 10, -4 }, { -18833, 10, -4 }, { -40574, 10, -4 }, { -32338, 10, -4 }, { -7477, 10, -4 }, { 11279, 10, -4 }, { 22066, 10, -4 }, { 9731, 10, -4 }, { 26205, 10, -4 }, { 2948, 10, -3 }, { 13157, 10, -4 }, { 47469, 10, -4 }, { -519, 10, -3 }, { 23238, 10, -4 }, { 919, 10, -3 }, { -36233, 10, -4 }, { -2718, 10, -3 }, { -19421, 10, -4 }, { -17898, 10, -4 }, { -1142, 10, -4 }, { -8838, 10, -4 } }, z { { 4304, 10, -4 }, { -8075, 10, -4 }, { 11631, 10, -4 }, { 11677, 10, -4 }, { 4775, 10, -4 }, { 5795, 10, -4 }, { -633, 10, -3 }, { 1064, 10, -4 }, { 3679, 10, -4 }, { -13773, 10, -4 }, { -5455, 10, -4 }, { -22877, 10, -4 }, { -20166, 10, -4 }, { 10741, 10, -4 }, { 14865, 10, -4 }, { 29511, 10, -4 }, { -10353, 10, -4 }, { -9048, 10, -4 }, { -10337, 10, -4 }, { -5598, 10, -4 }, { -2907, 10, -4 }, { 3152, 10, -4 }, { -6369, 10, -4 }, { 5751, 10, -4 }, { 229, 10, -3 }, { -3769, 10, -4 }, { 14895, 10, -4 }, { 926, 10, -4 }, { 6767, 10, -4 }, { 14145, 10, -4 }, { 205, 10, -3 }, { -1644, 10, -3 }, { -15667, 10, -4 }, { -3767, 10, -4 }, { -2926, 10, -4 }, { -21419, 10, -4 }, { -33355, 10, -4 }, { -23105, 10, -4 }, { -26362, 10, -4 }, { 4837, 10, -4 }, { 1356, 10, -3 }, { 31684, 10, -4 }, { 35914, 10, -4 }, { 32473, 10, -4 }, { -18871, 10, -4 }, { -12643, 10, -4 }, { -12438, 10, -4 }, { 5692, 10, -4 }, { -11345, 10, -4 }, { -6778, 10, -4 }, { 19568, 10, -4 }, { 5892, 10, -4 }, { 22259, 10, -4 }, { 3653, 10, -4 }, { 6456, 10, -4 }, { -9919, 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 "039BCCAE00000002" }, { 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 { 681683, 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 { 45676, 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 { "10483366 6 18192407742341173925", "10622 236 18126558157777086823", "11014199 57 18193838373412688154", "11552529 35 18059851774734639296", "11621639 254 17242201057647919724", "12422481 6 17847064355386434230", "12539773 59 18271818921225955715", "12553582 1 18260258659728474002", "12633257 1 17488482887150884353", "12788726 201 17844265127619967985", "13009979 54 18129101297838049807", "14068700 675 18130493237020234469", "14114206 34 17095516262630663732", "14117953 113 18339082580110823645", "14279260 333 18040988489779618906", "14674994 50 17987492919333209173", "14950920 106 17918275342218405040", "15403338 16 18120653797879951591", "15537594 2 18262536864932770068", "17492 89 18047758388476013851", "19311894 1 18263922301577913482", "20554085 129 16915679003632311625", "20764821 26 18124032325779964606", "208703 8 18334576884038609923", "21796203 349 17755343112197544656", "229767 44 18341621382244534667", "35225 105 17703500013797576183", "4017518 198 17986393291556790695", "4573279 73 18262808496873333884", "46194498 28 16735227373660375727", "463206 1 18261118503522607424", "484985 159 18335408050694550959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55636, 10, -2 }, { 117, 10, -1 }, { 515, 10, -2 }, { 186, 10, -2 }, { 1402, 10, -2 }, { 49, 10, -2 }, { 42, 10, -2 }, { -627, 10, -2 }, { 187, 10, -2 }, { -317, 10, -2 }, { -133, 10, -2 }, { -234, 10, -2 }, { -8, 10, -2 }, { -341, 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 { 113519, 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 { 3261, 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 { 2, 60, 67, 45, 155, 125, 59, 21, 8, 88, 149, 76, 105, 164, 168, 131, 129, 10, 71, 166, 13, 73, 92, 106, 23, 100, 4, 46, 167, 30, 170, 146, 42, 132, 38, 35, 160, 33, 47, 153, 5, 86, 57, 3, 18, 144, 15, 124, 7, 79, 150, 63, 173, 82, 1, 91, 58, 26, 27, 138, 32, 11, 172, 14, 70, 159, 119, 163, 37, 110, 96, 36, 122, 66, 157, 31, 81, 134, 56, 50, 19, 17, 156, 62, 94, 65, 140, 95, 136, 114, 142, 20, 25, 72, 78, 162, 121, 174, 128, 123, 103, 34, 145, 55, 80, 29, 9, 24, 6, 135, 130, 107, 108, 53, 115, 44, 117, 109, 93, 112, 52, 101, 147, 158, 154, 43, 84, 83, 28, 97, 12, 61, 75, 104, 141, 120, 171, 54, 69, 127, 118, 102, 49, 143, 89, 41, 74, 113, 48, 133, 90, 85, 126, 116, 68, 161, 39, 152, 40, 111, 137, 16, 169, 98, 165, 64, 87, 99, 148, 139, 77, 51, 22, 151 } } } } }, 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 { "27", "1 -0.46", "14 0.57", "15 0.29", "17 0.41", "18 0.05", "19 -0.11", "2 -0.08", "20 0.33", "21 0.05", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "3 -0.57", "4 -0.36", "40 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.73", "7 -0.57", "8 0.3" } }, { 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 { 102, 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 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 18 19 20 rings", "6 21 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }