PC-Compounds ::= { { id { id cid 14718004 }, 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 }, element { o, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 9, 10, 17, 18, 13, 17, 47, 14, 18, 48, 8, 9, 39, 40, 10, 41, 42, 11, 12, 17, 43, 44, 18, 45, 46, 15, 21, 16, 22, 19, 23, 20, 24, 29, 31, 30, 32, 25, 49, 26, 50, 27, 51, 28, 52, 27, 53, 28, 54, 55, 56, 33, 57, 34, 58, 35, 59, 36, 60, 37, 61, 38, 62, 37, 63, 38, 64, 65, 66 }, order { double, 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, double, single, double, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, 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, 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 }, conformers { { x { { 27237, 10, -4 }, { -2275, 10, -4 }, { 34626, 10, -4 }, { -35168, 10, -4 }, { 23482, 10, -4 }, { -27145, 10, -4 }, { 4352, 10, -4 }, { -2242, 10, -4 }, { 15891, 10, -4 }, { -8492, 10, -4 }, { 12863, 10, -4 }, { -22736, 10, -4 }, { 32703, 10, -4 }, { -31647, 10, -4 }, { 29836, 10, -4 }, { -28792, 10, -4 }, { 25013, 10, -4 }, { -29239, 10, -4 }, { 1728, 10, -3 }, { -21082, 10, -4 }, { 44865, 10, -4 }, { -39085, 10, -4 }, { 39133, 10, -4 }, { -33376, 10, -4 }, { 54162, 10, -4 }, { -4367, 10, -3 }, { 51295, 10, -4 }, { -40815, 10, -4 }, { 8671, 10, -4 }, { -7192, 10, -4 }, { 13811, 10, -4 }, { -27555, 10, -4 }, { -3405, 10, -4 }, { 224, 10, -4 }, { 1733, 10, -4 }, { -20138, 10, -4 }, { -6874, 10, -4 }, { -6248, 10, -4 }, { -2845, 10, -4 }, { 8261, 10, -4 }, { -9978, 10, -4 }, { 512, 10, -3 }, { 4919, 10, -4 }, { 9089, 10, -4 }, { -28948, 10, -4 }, { -22912, 10, -4 }, { 14619, 10, -4 }, { -21737, 10, -4 }, { 47913, 10, -4 }, { -41773, 10, -4 }, { 37152, 10, -4 }, { -31242, 10, -4 }, { 63639, 10, -4 }, { -49457, 10, -4 }, { 58541, 10, -4 }, { -44377, 10, -4 }, { 11138, 10, -4 }, { -1992, 10, -4 }, { 2042, 10, -3 }, { -38373, 10, -4 }, { -10122, 10, -4 }, { 11036, 10, -4 }, { -964, 10, -4 }, { -25175, 10, -4 }, { -16273, 10, -4 }, { -472, 10, -4 } }, y { { -39904, 10, -4 }, { -20858, 10, -4 }, { -19515, 10, -4 }, { -12178, 10, -4 }, { -3237, 10, -4 }, { -8008, 10, -4 }, { -46922, 10, -4 }, { -44309, 10, -4 }, { -37392, 10, -4 }, { -30467, 10, -4 }, { -24417, 10, -4 }, { -29288, 10, -4 }, { 7501, 10, -4 }, { 5166, 10, -4 }, { 19402, 10, -4 }, { 11626, 10, -4 }, { -15586, 10, -4 }, { -15617, 10, -4 }, { 21268, 10, -4 }, { 5105, 10, -4 }, { 6002, 10, -4 }, { 11697, 10, -4 }, { 29802, 10, -4 }, { 24616, 10, -4 }, { 16401, 10, -4 }, { 24685, 10, -4 }, { 283, 10, -2 }, { 31144, 10, -4 }, { 3159, 10, -3 }, { 6373, 10, -4 }, { 12739, 10, -4 }, { -244, 10, -3 }, { 33384, 10, -4 }, { 101, 10, -4 }, { 14533, 10, -4 }, { -8713, 10, -4 }, { 24857, 10, -4 }, { -7442, 10, -4 }, { -45935, 10, -4 }, { -57149, 10, -4 }, { -51815, 10, -4 }, { -45233, 10, -4 }, { -19024, 10, -4 }, { -26957, 10, -4 }, { -36325, 10, -4 }, { -325, 10, -2 }, { -1589, 10, -4 }, { -12329, 10, -4 }, { -2827, 10, -4 }, { 7489, 10, -4 }, { 39146, 10, -4 }, { 29817, 10, -4 }, { 15247, 10, -4 }, { 29787, 10, -4 }, { 3639, 10, -3 }, { 41261, 10, -4 }, { 38301, 10, -4 }, { 12212, 10, -4 }, { 4717, 10, -4 }, { -3539, 10, -4 }, { 41402, 10, -4 }, { 1098, 10, -4 }, { 7908, 10, -4 }, { -14592, 10, -4 }, { 26255, 10, -4 }, { -12329, 10, -4 } }, z { { 5411, 10, -4 }, { 22978, 10, -4 }, { -14459, 10, -4 }, { 24815, 10, -4 }, { -1722, 10, -4 }, { 3179, 10, -4 }, { 3854, 10, -4 }, { 17337, 10, -4 }, { 1329, 10, -4 }, { 18484, 10, -4 }, { -5844, 10, -4 }, { 13371, 10, -4 }, { -1514, 10, -4 }, { 645, 10, -4 }, { 5175, 10, -4 }, { -11383, 10, -4 }, { -791, 10, -3 }, { 14639, 10, -4 }, { 12194, 10, -4 }, { -21796, 10, -4 }, { -8177, 10, -4 }, { 10475, 10, -4 }, { 52, 10, -2 }, { -13583, 10, -4 }, { -815, 10, -3 }, { 8273, 10, -4 }, { -1463, 10, -4 }, { -3754, 10, -4 }, { 8461, 10, -4 }, { -22021, 10, -4 }, { 22672, 10, -4 }, { -31582, 10, -4 }, { 15207, 10, -4 }, { -32032, 10, -4 }, { 29418, 10, -4 }, { -41593, 10, -4 }, { 25684, 10, -4 }, { -41817, 10, -4 }, { -4345, 10, -4 }, { 3464, 10, -4 }, { 193, 10, -2 }, { 25415, 10, -4 }, { -705, 10, -4 }, { -1582, 10, -3 }, { 19037, 10, -4 }, { 2896, 10, -4 }, { 2924, 10, -4 }, { -4265, 10, -4 }, { -13593, 10, -4 }, { 20045, 10, -4 }, { 10402, 10, -4 }, { -22893, 10, -4 }, { -1333, 10, -3 }, { 1592, 10, -3 }, { -1431, 10, -4 }, { -5461, 10, -4 }, { 267, 10, -4 }, { -14472, 10, -4 }, { 25874, 10, -4 }, { -31548, 10, -4 }, { 12283, 10, -4 }, { -32216, 10, -4 }, { 3759, 10, -3 }, { -4921, 10, -3 }, { 30942, 10, -4 }, { -49608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00E0943400000001" }, { 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 { 1150355, 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 { 60899, 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 { "10032420 55 18200306766079806515", "107951 10 18411986832483508689", "12156800 1 17685538537500835757", "12522641 24 17758114801297936345", "133893 2 17613951332554975551", "13642711 20 18128840614987936630", "14279260 333 18200610099068519294", "15403338 16 17760651365462854509", "15406563 42 18263935504100555309", "16067690 210 16758915939285328318", "19311894 1 16988285386410019796", "19319366 153 18342734083579856708", "20764821 26 18338504279406359146", "21792965 158 15333455665486370089", "238 59 17980445118107047727", "25265897 201 15288983349294402993", "35225 105 15329863634386993425", "469060 322 16332705104352893489", "57527306 92 17189513297177817355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74858, 10, -2 }, { 809, 10, -2 }, { 581, 10, -2 }, { 384, 10, -2 }, { 559, 10, -2 }, { 526, 10, -2 }, { 326, 10, -2 }, { -662, 10, -2 }, { 144, 10, -2 }, { 103, 10, -2 }, { -368, 10, -2 }, { -313, 10, -2 }, { 89, 10, -2 }, { 92, 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 { 1621095, 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 { 4064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 99, 44, 124, 141, 54, 121, 32, 135, 66, 60, 89, 117, 136, 69, 16, 74, 85, 107, 21, 19, 33, 5, 73, 18, 76, 4, 26, 12, 96, 84, 37, 143, 7, 23, 14, 42, 139, 3, 77, 49, 88, 35, 9, 115, 22, 64, 2, 134, 94, 144, 41, 147, 58, 38, 63, 133, 68, 20, 123, 127, 108, 120, 125, 43, 145, 40, 91, 70, 25, 17, 111, 149, 61, 79, 28, 6, 138, 140, 8, 137, 103, 112, 142, 93, 55, 95, 98, 97, 67, 118, 128, 131, 86, 31, 30, 10, 24, 50, 29, 71, 39, 13, 129, 78, 92, 110, 82, 80, 146, 148, 59, 90, 36, 27, 106, 102, 126, 104, 105, 81, 83, 130, 53, 51, 46, 109, 62, 122, 116, 47, 119, 132, 11, 75, 45, 114, 65, 52, 87, 100, 113, 15, 101, 57, 48, 72, 56 } } } } }, 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 { "54", "1 -0.57", "10 0.45", "11 0.12", "12 0.12", "13 0.12", "14 0.12", "17 0.57", "18 0.57", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "47 0.37", "48 0.37", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.06", "8 0.06", "9 0.45" } }, { 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 { 13, 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 { "12", "1 1 acceptor", "1 11 anion", "1 12 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 13 15 21 23 25 27 rings", "6 14 16 22 24 26 28 rings", "6 19 29 31 33 35 37 rings", "6 20 30 32 34 36 38 rings" } } }, count { heavy-atom 38, 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 36 } } }