PC-Compounds ::= { { id { id cid 60192569 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35 }, aid2 { 15, 56, 16, 18, 22, 32, 35, 9, 11, 16, 13, 14, 22, 18, 28, 54, 10, 13, 36, 12, 15, 37, 12, 14, 38, 18, 39, 40, 41, 21, 42, 43, 17, 19, 20, 44, 23, 45, 46, 24, 47, 48, 26, 49, 25, 24, 50, 51, 52, 53, 26, 27, 55, 29, 30, 32, 57, 58, 31, 59, 60, 33, 61, 34, 62, 63, 64, 65, 34, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 9, above 6, top 13, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 12, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 18, bottom 11, below 39, parity counterclockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 34554, 10, -4 }, { 24671, 10, -4 }, { 628, 10, -3 }, { -2527, 10, -3 }, { 23247, 10, -4 }, { 19717, 10, -4 }, { -648, 10, -3 }, { 10606, 10, -4 }, { 17431, 10, -4 }, { 20366, 10, -4 }, { 13935, 10, -4 }, { 19504, 10, -4 }, { 2552, 10, -4 }, { -1156, 10, -4 }, { 34276, 10, -4 }, { 24636, 10, -4 }, { 30272, 10, -4 }, { 1136, 10, -3 }, { 41304, 10, -4 }, { 19434, 10, -4 }, { -9306, 10, -4 }, { -20316, 10, -4 }, { 34498, 10, -4 }, { 2493, 10, -3 }, { -29238, 10, -4 }, { -23556, 10, -4 }, { -43562, 10, -4 }, { 3522, 10, -4 }, { -49161, 10, -4 }, { -51445, 10, -4 }, { -64287, 10, -4 }, { 12553, 10, -4 }, { -6637, 10, -3 }, { -71477, 10, -4 }, { 31976, 10, -4 }, { 23443, 10, -4 }, { 13076, 10, -4 }, { 17233, 10, -4 }, { 29607, 10, -4 }, { -74, 10, -3 }, { 912, 10, -4 }, { 42057, 10, -4 }, { 36462, 10, -4 }, { 34817, 10, -4 }, { 49133, 10, -4 }, { 46171, 10, -4 }, { 10015, 10, -4 }, { 17248, 10, -4 }, { -5466, 10, -4 }, { 28954, 10, -4 }, { 41643, 10, -4 }, { 30387, 10, -4 }, { 17017, 10, -4 }, { 15432, 10, -4 }, { -29507, 10, -4 }, { 43449, 10, -4 }, { -127, 10, -4 }, { -507, 10, -3 }, { -47095, 10, -4 }, { -44268, 10, -4 }, { -47135, 10, -4 }, { -68107, 10, -4 }, { -66391, 10, -4 }, { 678, 10, -3 }, { 16612, 10, -4 }, { -70901, 10, -4 }, { -69593, 10, -4 }, { -69888, 10, -4 }, { -8228, 10, -3 }, { 36472, 10, -4 }, { 26597, 10, -4 }, { 39959, 10, -4 } }, y { { 1651, 10, -4 }, { 19225, 10, -4 }, { -28536, 10, -4 }, { 14528, 10, -4 }, { -56838, 10, -4 }, { 9759, 10, -4 }, { 6302, 10, -4 }, { -3227, 10, -3 }, { 9925, 10, -4 }, { -467, 10, -3 }, { -2667, 10, -4 }, { -12713, 10, -4 }, { 1324, 10, -3 }, { -947, 10, -4 }, { -594, 10, -3 }, { 19744, 10, -4 }, { 31683, 10, -4 }, { -25216, 10, -4 }, { 38202, 10, -4 }, { 42361, 10, -4 }, { -6309, 10, -4 }, { 8079, 10, -4 }, { 49965, 10, -4 }, { 55045, 10, -4 }, { 17, 10, -2 }, { -4947, 10, -4 }, { 2913, 10, -4 }, { -44796, 10, -4 }, { 16919, 10, -4 }, { -7923, 10, -4 }, { 17373, 10, -4 }, { -56644, 10, -4 }, { -7208, 10, -4 }, { 6825, 10, -4 }, { -67817, 10, -4 }, { 17212, 10, -4 }, { -7752, 10, -4 }, { -4812, 10, -4 }, { -15689, 10, -4 }, { 1112, 10, -3 }, { 23965, 10, -4 }, { -2171, 10, -4 }, { -16385, 10, -4 }, { 28802, 10, -4 }, { 42021, 10, -4 }, { 31519, 10, -4 }, { 39509, 10, -4 }, { 44037, 10, -4 }, { -11957, 10, -4 }, { 46598, 10, -4 }, { 57624, 10, -4 }, { 60949, 10, -4 }, { 61346, 10, -4 }, { -28731, 10, -4 }, { -9649, 10, -4 }, { 69, 10, -3 }, { -45216, 10, -4 }, { -44815, 10, -4 }, { 21807, 10, -4 }, { 22902, 10, -4 }, { -17909, 10, -4 }, { 2735, 10, -3 }, { 15674, 10, -4 }, { -6592, 10, -3 }, { -55935, 10, -4 }, { -1069, 10, -3 }, { -14108, 10, -4 }, { 891, 10, -3 }, { 7332, 10, -4 }, { -67141, 10, -4 }, { -77286, 10, -4 }, { -67473, 10, -4 } }, z { { 35591, 10, -4 }, { -21646, 10, -4 }, { 16234, 10, -4 }, { 16587, 10, -4 }, { -14123, 10, -4 }, { -1197, 10, -4 }, { 5606, 10, -4 }, { -6334, 10, -4 }, { 13187, 10, -4 }, { 17439, 10, -4 }, { -6001, 10, -4 }, { 4224, 10, -4 }, { 15029, 10, -4 }, { -5139, 10, -4 }, { 23654, 10, -4 }, { -9337, 10, -4 }, { -2253, 10, -4 }, { 5555, 10, -4 }, { -10603, 10, -4 }, { -382, 10, -4 }, { -1434, 10, -3 }, { 7331, 10, -4 }, { -17455, 10, -4 }, { -6821, 10, -4 }, { -2993, 10, -4 }, { -13163, 10, -4 }, { -1842, 10, -4 }, { -7659, 10, -4 }, { -2005, 10, -4 }, { -784, 10, -4 }, { -4377, 10, -4 }, { -4756, 10, -4 }, { 664, 10, -4 }, { 3952, 10, -4 }, { -11843, 10, -4 }, { 18624, 10, -4 }, { 25025, 10, -4 }, { -16225, 10, -4 }, { 1067, 10, -4 }, { 25274, 10, -4 }, { 13405, 10, -4 }, { 16929, 10, -4 }, { 26102, 10, -4 }, { 7251, 10, -4 }, { -3922, 10, -4 }, { -17775, 10, -4 }, { -5223, 10, -4 }, { 10218, 10, -4 }, { -22766, 10, -4 }, { -26289, 10, -4 }, { -20607, 10, -4 }, { 638, 10, -4 }, { -10983, 10, -4 }, { -14541, 10, -4 }, { -20941, 10, -4 }, { 39398, 10, -4 }, { -17975, 10, -4 }, { -874, 10, -4 }, { 7587, 10, -4 }, { -9792, 10, -4 }, { -858, 10, -4 }, { -1935, 10, -4 }, { -15015, 10, -4 }, { -5612, 10, -4 }, { 5405, 10, -4 }, { -8695, 10, -4 }, { 8545, 10, -4 }, { 1461, 10, -3 }, { 219, 10, -3 }, { -1889, 10, -4 }, { -1292, 10, -3 }, { -19305, 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 "0396773900000001" }, { 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 { 866343, 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 { 5583, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10554248 39 18339068282840104101", "11181472 205 18411422771009042969", "11297750 10 17549807894650103786", "11445158 3 18116408466987461878", "11505856 67 16888658839644016573", "14400156 350 18334282159082665885", "14790565 3 18194683902570674495", "14849402 71 17968372446397043536", "14863182 85 18342728607459709210", "14955137 171 18261384521486935410", "15198563 99 17042613583040771271", "15324884 4 17541890449157791376", "15439362 3 18338524157185476740", "15664445 248 18339088072867339540", "16090146 7 18200326532051962176", "18681886 176 18409725179935225320", "19319366 153 18272651298577714791", "20505436 4 17897723408516443840", "20739085 24 18267568140342825002", "21049683 271 17983857783679578654", "21716022 299 18049466754609610478", "23559900 14 18267023852423179199", "3388396 114 17689198576262462238", "394222 165 18187920754718882656", "4058900 60 18269851942226747201", "4461854 278 17545626886117644363", "5104073 3 17967534580514664113", "59755656 520 17973441293674095356", "6695519 79 18053686929703352923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67599, 10, -2 }, { 1104, 10, -2 }, { 857, 10, -2 }, { 195, 10, -2 }, { 2657, 10, -2 }, { 1265, 10, -2 }, { 125, 10, -2 }, { -932, 10, -2 }, { -24, 10, -2 }, { -152, 10, -1 }, { -568, 10, -2 }, { -259, 10, -2 }, { 12, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1446432, 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 { 3714, 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, 5, 7, 10, 8, 11, 9, 4, 6, 12, 3, 2 } } } } }, 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 -0.68", "11 0.44", "12 0.06", "13 0.3", "14 -0.03", "15 0.28", "16 0.57", "17 0.06", "18 0.57", "2 -0.57", "21 -0.15", "22 0.62", "25 0.01", "26 -0.15", "27 -0.14", "28 0.3", "29 0.14", "3 -0.57", "30 -0.29", "32 0.28", "33 0.14", "35 0.28", "4 -0.57", "49 0.15", "5 -0.56", "54 0.37", "55 0.15", "56 0.4", "6 -0.66", "61 0.15", "7 -0.47", "8 -0.73", "9 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 { 116, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 17 19 20 23 24 rings", "6 27 29 30 31 33 34 rings", "6 7 14 21 22 25 26 rings", "8 6 7 9 10 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }