PC-Compounds ::= { { id { id cid 71382556 }, 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 }, element { o, o, o, o, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 5, 10, 8, 9, 8, 18, 6, 7, 8, 20, 21, 22, 23, 24, 25, 11, 12, 26, 13, 14, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 17, 18, 17, 35, 36, 19, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -7178, 10, -4 }, { -20717, 10, -4 }, { -17191, 10, -4 }, { 24595, 10, -4 }, { -17636, 10, -4 }, { -3079, 10, -3 }, { -14828, 10, -4 }, { -18318, 10, -4 }, { -21959, 10, -4 }, { 5501, 10, -4 }, { -36478, 10, -4 }, { -16923, 10, -4 }, { 10387, 10, -4 }, { 1352, 10, -3 }, { 2329, 10, -3 }, { 26423, 10, -4 }, { 3131, 10, -3 }, { 28386, 10, -4 }, { 38605, 10, -4 }, { -30792, 10, -4 }, { -32321, 10, -4 }, { -39372, 10, -4 }, { -12786, 10, -4 }, { -23508, 10, -4 }, { -6431, 10, -4 }, { -15677, 10, -4 }, { -3987, 10, -3 }, { -37845, 10, -4 }, { -4303, 10, -3 }, { -6417, 10, -4 }, { -17836, 10, -4 }, { -22511, 10, -4 }, { 4264, 10, -4 }, { 9954, 10, -4 }, { 32694, 10, -4 }, { 41445, 10, -4 }, { 48695, 10, -4 }, { 36996, 10, -4 }, { 37367, 10, -4 } }, y { { -15696, 10, -4 }, { 7862, 10, -4 }, { -321, 10, -4 }, { 24499, 10, -4 }, { -15616, 10, -4 }, { -18164, 10, -4 }, { -26639, 10, -4 }, { -1987, 10, -4 }, { 21089, 10, -4 }, { -13306, 10, -4 }, { 23633, 10, -4 }, { 31113, 10, -4 }, { -253, 10, -4 }, { -23935, 10, -4 }, { 2174, 10, -4 }, { -21508, 10, -4 }, { -8455, 10, -4 }, { 15784, 10, -4 }, { 19726, 10, -4 }, { -28101, 10, -4 }, { -11009, 10, -4 }, { -17487, 10, -4 }, { -36225, 10, -4 }, { -2808, 10, -3 }, { -24348, 10, -4 }, { 22249, 10, -4 }, { 16466, 10, -4 }, { 33738, 10, -4 }, { 22368, 10, -4 }, { 29223, 10, -4 }, { 41382, 10, -4 }, { 30226, 10, -4 }, { 7972, 10, -4 }, { -34177, 10, -4 }, { -29792, 10, -4 }, { -6869, 10, -4 }, { 17986, 10, -4 }, { 14085, 10, -4 }, { 30334, 10, -4 } }, z { { -10811, 10, -4 }, { -3502, 10, -4 }, { 17733, 10, -4 }, { -843, 10, -3 }, { -119, 10, -3 }, { -8484, 10, -4 }, { 901, 10, -3 }, { 5646, 10, -4 }, { 1821, 10, -4 }, { -618, 10, -3 }, { 5577, 10, -4 }, { -8452, 10, -4 }, { -5633, 10, -4 }, { -2018, 10, -4 }, { -924, 10, -4 }, { 2694, 10, -4 }, { 3239, 10, -4 }, { -353, 10, -4 }, { 10257, 10, -4 }, { -13111, 10, -4 }, { -16646, 10, -4 }, { -1712, 10, -4 }, { 4111, 10, -4 }, { 15563, 10, -4 }, { 15656, 10, -4 }, { 10744, 10, -4 }, { 1313, 10, -3 }, { 9547, 10, -4 }, { -3113, 10, -4 }, { -10867, 10, -4 }, { -4783, 10, -4 }, { -17833, 10, -4 }, { -9164, 10, -4 }, { -2613, 10, -4 }, { 5856, 10, -4 }, { 6819, 10, -4 }, { 6442, 10, -4 }, { 19483, 10, -4 }, { 12634, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0441361C00000001" }, { 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 { 619041, 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 { 30447, 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 { "10498660 4 18120940765544327004", "10670039 82 18191313882706152028", "10871710 139 18050017880296603549", "10967382 1 17906171746130432278", "12403260 363 18194673762089825269", "12507560 14 17619061737867796842", "12633257 1 18191014621683610728", "13140716 1 18338797814598105808", "13583140 156 17677898912110632953", "14026960 21 18265910072608025833", "14142880 1 18128827519643135649", "14178342 30 18334849546069015376", "14223421 5 18339367460648647650", "15442244 35 18338229354597646198", "16945 1 18408048415749240302", "18186145 218 17769094540858650789", "18219364 16 17831590777386770809", "192875 21 18192971902599483454", "20344682 10 17903365040916666594", "21501502 16 18411134723207414038", "21524375 3 18121505648517627359", "22094290 62 18266739078283532204", "2334 1 18339928224421095196", "23402539 116 17768802423042872662", "23419403 2 14745439570177568091", "23558518 356 18407758140410647635", "238 59 17468728837686649349", "2748010 2 18340214071722116046", "350125 39 18413113848532650282", "3524813 1 17901951833377750797", "474 4 17981329989140358449", "589210 1 18410012130588835182", "5939293 188 17618498788025008856", "69090 78 18194961842873754805", "7164475 11 18342726417258574823", "74978 22 18269278975876874238", "7832392 63 18267863870089247742", "81228 2 18334861657876705465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36753, 10, -2 }, { 605, 10, -2 }, { 386, 10, -2 }, { 108, 10, -2 }, { 131, 10, -2 }, { 106, 10, -2 }, { 19, 10, -2 }, { 305, 10, -2 }, { 95, 10, -2 }, { -91, 10, -2 }, { -21, 10, -2 }, { -29, 10, -2 }, { 3, 10, -2 }, { 1, 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 { 754537, 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 { 2131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 169, 211, 84, 68, 47, 144, 15, 143, 85, 163, 205, 140, 181, 96, 122, 164, 80, 41, 209, 135, 74, 60, 187, 14, 137, 167, 110, 10, 210, 57, 40, 212, 123, 206, 91, 152, 86, 127, 70, 108, 103, 149, 195, 83, 107, 173, 183, 5, 90, 197, 109, 64, 160, 179, 139, 78, 147, 204, 189, 8, 182, 171, 146, 157, 196, 69, 11, 20, 21, 24, 111, 216, 128, 30, 9, 148, 94, 71, 58, 28, 199, 214, 145, 176, 65, 190, 208, 19, 129, 186, 180, 194, 12, 88, 150, 203, 81, 198, 156, 6, 51, 184, 33, 44, 42, 185, 178, 79, 61, 217, 48, 76, 17, 200, 31, 27, 126, 201, 114, 165, 67, 188, 132, 121, 102, 155, 213, 105, 97, 52, 3, 138, 191, 106, 53, 134, 161, 82, 141, 77, 26, 72, 118, 104, 92, 62, 207, 177, 116, 133, 166, 98, 130, 136, 18, 4, 125, 124, 49, 56, 45, 75, 50, 34, 39, 154, 22, 175, 159, 168, 2, 32, 37, 172, 93, 29, 89, 142, 25, 87, 202, 73, 131, 7, 99, 193, 95, 170, 115, 158, 120, 174, 101, 112, 63, 43, 100, 162, 35, 192, 55, 113, 16, 54, 117, 119, 23, 153, 151, 36, 66, 38, 13, 215, 46, 59 } } } } }, 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 { "19", "1 -0.36", "10 0.08", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 0.42", "19 0.06", "2 -0.43", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 0.34", "8 0.66", "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 { 6, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 6 7 hydrophobe", "3 9 11 12 hydrophobe", "6 10 13 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 } } }