PC-Compounds ::= { { id { id cid 17578558 }, 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 }, element { s, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 8, 10, 12, 14, 21, 8, 9, 12, 14, 17, 36, 21, 22, 43, 11, 30, 10, 14, 31, 32, 33, 13, 15, 13, 16, 18, 34, 19, 35, 20, 21, 37, 19, 38, 39, 40, 41, 42, 23, 44, 45, 24, 46, 47, 25, 26, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 5, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 10, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 20, bottom 21, below 37, parity clockwise, 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 }, conformers { { x { { -36521, 10, -4 }, { -11705, 10, -4 }, { -2714, 10, -4 }, { 2605, 10, -3 }, { -19461, 10, -4 }, { 5611, 10, -4 }, { 38784, 10, -4 }, { -31468, 10, -4 }, { -11251, 10, -4 }, { -2082, 10, -3 }, { -40209, 10, -4 }, { -19862, 10, -4 }, { -33141, 10, -4 }, { -2509, 10, -4 }, { -5319, 10, -3 }, { -38649, 10, -4 }, { 15136, 10, -4 }, { -58981, 10, -4 }, { -51777, 10, -4 }, { 8859, 10, -4 }, { 26976, 10, -4 }, { 51493, 10, -4 }, { 54357, 10, -4 }, { 43865, 10, -4 }, { 45272, 10, -4 }, { 32757, 10, -4 }, { 35573, 10, -4 }, { 23058, 10, -4 }, { 24468, 10, -4 }, { -2889, 10, -3 }, { -4863, 10, -4 }, { -23194, 10, -4 }, { -17049, 10, -4 }, { -58776, 10, -4 }, { -33112, 10, -4 }, { 4765, 10, -4 }, { 18363, 10, -4 }, { -69182, 10, -4 }, { -56522, 10, -4 }, { 466, 10, -4 }, { 162, 10, -2 }, { 5023, 10, -4 }, { 38678, 10, -4 }, { 59223, 10, -4 }, { 51624, 10, -4 }, { 64197, 10, -4 }, { 5505, 10, -3 }, { 53868, 10, -4 }, { 31542, 10, -4 }, { 36663, 10, -4 }, { 14415, 10, -4 }, { 16909, 10, -4 } }, y { { 21148, 10, -4 }, { -17922, 10, -4 }, { 32861, 10, -4 }, { 409, 10, -4 }, { 4348, 10, -4 }, { 13966, 10, -4 }, { 16635, 10, -4 }, { 1125, 10, -3 }, { 1142, 10, -3 }, { 18723, 10, -4 }, { -64, 10, -4 }, { -9369, 10, -4 }, { -12122, 10, -4 }, { 20713, 10, -4 }, { 65, 10, -4 }, { -2427, 10, -3 }, { 20618, 10, -4 }, { -12111, 10, -4 }, { -2416, 10, -3 }, { 24412, 10, -4 }, { 11258, 10, -4 }, { 9862, 10, -4 }, { 793, 10, -4 }, { -9878, 10, -4 }, { -22261, 10, -4 }, { -7362, 10, -4 }, { -32125, 10, -4 }, { -17226, 10, -4 }, { -29609, 10, -4 }, { 17649, 10, -4 }, { 4449, 10, -4 }, { 12322, 10, -4 }, { 28226, 10, -4 }, { 9317, 10, -4 }, { -33547, 10, -4 }, { 3865, 10, -4 }, { 29828, 10, -4 }, { -1228, 10, -3 }, { -33482, 10, -4 }, { 313, 10, -2 }, { 29248, 10, -4 }, { 15596, 10, -4 }, { 25651, 10, -4 }, { 17583, 10, -4 }, { 4081, 10, -4 }, { -3898, 10, -4 }, { 6822, 10, -4 }, { -24329, 10, -4 }, { 2224, 10, -4 }, { -41762, 10, -4 }, { -15264, 10, -4 }, { -37283, 10, -4 } }, z { { -14917, 10, -4 }, { -599, 10, -3 }, { -8649, 10, -4 }, { 18433, 10, -4 }, { -5107, 10, -4 }, { 2103, 10, -4 }, { 78, 10, -2 }, { -758, 10, -4 }, { -14689, 10, -4 }, { -24093, 10, -4 }, { 3393, 10, -4 }, { -3101, 10, -4 }, { 2582, 10, -4 }, { -6852, 10, -4 }, { 8149, 10, -4 }, { 6165, 10, -4 }, { 10697, 10, -4 }, { 11881, 10, -4 }, { 10897, 10, -4 }, { 24019, 10, -4 }, { 12728, 10, -4 }, { 8905, 10, -4 }, { -3038, 10, -4 }, { -4974, 10, -4 }, { 1294, 10, -4 }, { -13027, 10, -4 }, { -493, 10, -4 }, { -14813, 10, -4 }, { -8545, 10, -4 }, { 7749, 10, -4 }, { -20231, 10, -4 }, { -32659, 10, -4 }, { -27966, 10, -4 }, { 9053, 10, -4 }, { 5326, 10, -4 }, { 2831, 10, -4 }, { 5706, 10, -4 }, { 15631, 10, -4 }, { 13848, 10, -4 }, { 2258, 10, -3 }, { 30551, 10, -4 }, { 29279, 10, -4 }, { 3132, 10, -4 }, { 9636, 10, -4 }, { 18217, 10, -4 }, { -1802, 10, -4 }, { -12187, 10, -4 }, { 7613, 10, -4 }, { -18002, 10, -4 }, { 4396, 10, -4 }, { -21088, 10, -4 }, { -993, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010C3A3E00000001" }, { 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 { 788391, 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 { 46025, 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 { "10290309 65 18339927000488285486", "10369192 42 18195804300936530756", "10764073 3 17842293462584944093", "11112241 14 17130119096342361624", "11595378 159 17603576417981434798", "11828532 37 17097503243831069091", "12128747 34 17987807298176063505", "12596602 18 16056315145513830514", "12633257 1 17704068486657434718", "13402501 40 18411421726118615338", "13583140 156 17632292432505990881", "13617811 41 17458063781498360599", "13726171 33 18335426716818104272", "14251751 18 18115301156037069658", "14251757 17 18338230445239478968", "14617045 38 18341620334441202574", "14765038 42 17274532261271286784", "14840074 17 16487256568973480200", "15537594 2 17775281677725142868", "1813 80 17748829656785134925", "19301679 30 18117571828401238227", "20764821 26 18128230394708929582", "21033650 10 17096657487318168852", "21623969 137 18272649061068460952", "21792934 111 18339377348871457611", "22182313 1 18335971013664632181", "23557571 272 18113333098589321072", "23559900 14 18190178988699240094", "3459 110 18201433718370110199", "345986 75 17489307421665228738", "3737641 26 18343587313467050482", "4394409 98 16022236504381904518", "46194498 28 18188211004630439052", "508706 21 18261381227241705671", "5104073 3 18337671897828262602", "57527585 103 17191810189615994414", "6823239 73 18407757036398110168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5681, 10, -1 }, { 125, 10, -1 }, { 371, 10, -2 }, { 18, 10, -1 }, { 158, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { 639, 10, -2 }, { 304, 10, -2 }, { -51, 10, -2 }, { -14, 10, -2 }, { 16, 10, -2 }, { -108, 10, -2 }, { 332, 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 { 1216397, 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 { 3163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 103, 185, 66, 23, 80, 4, 111, 144, 17, 35, 174, 3, 62, 126, 85, 87, 152, 53, 141, 88, 49, 135, 77, 29, 91, 2, 24, 20, 181, 172, 188, 139, 138, 170, 75, 47, 96, 102, 156, 169, 118, 114, 34, 12, 117, 10, 162, 187, 157, 94, 7, 78, 93, 31, 81, 27, 71, 90, 65, 180, 46, 164, 74, 160, 19, 68, 134, 166, 100, 33, 61, 127, 171, 176, 168, 101, 73, 182, 30, 44, 41, 143, 76, 107, 79, 86, 119, 58, 153, 124, 131, 123, 129, 84, 184, 155, 98, 40, 18, 150, 151, 70, 52, 11, 16, 99, 121, 167, 105, 67, 154, 130, 108, 45, 122, 9, 173, 69, 38, 149, 106, 95, 92, 165, 163, 132, 148, 42, 104, 36, 14, 140, 51, 48, 137, 22, 158, 161, 37, 82, 186, 25, 142, 15, 113, 6, 183, 146, 8, 59, 97, 145, 72, 179, 112, 13, 55, 83, 64, 178, 109, 136, 26, 115, 159, 56, 110, 125, 28, 120, 116, 175, 5, 54, 21, 133, 50, 128, 177, 43, 147, 89, 57, 60, 63, 39 } } } } }, 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 { "39", "1 -0.46", "10 0.23", "11 -0.14", "12 0.54", "13 0.09", "14 0.57", "15 -0.15", "16 -0.15", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.57", "22 0.3", "23 0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.37", "38 0.15", "39 0.15", "4 -0.57", "43 0.37", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 -0.73", "7 -0.73", "8 0.67", "9 0.36" } }, { 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 { 86, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 1 5 8 9 10 rings", "5 5 8 11 12 13 rings", "6 11 13 15 16 18 19 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }