PC-Compounds ::= { { id { id cid 60193582 }, 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, 73, 74, 75, 76, 77, 78, 79 }, element { s, o, 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, 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, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 3, 4, 9, 27, 23, 62, 29, 40, 30, 41, 39, 42, 12, 16, 21, 18, 19, 17, 22, 54, 12, 13, 14, 15, 43, 44, 18, 45, 46, 19, 47, 48, 17, 20, 17, 23, 49, 50, 51, 52, 53, 22, 24, 26, 55, 56, 25, 57, 58, 28, 59, 29, 60, 30, 31, 32, 33, 29, 61, 34, 35, 63, 36, 64, 37, 65, 38, 66, 38, 67, 39, 68, 39, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 23, bottom 17, below 49, 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, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -30415, 10, -4 }, { 30694, 10, -4 }, { -31266, 10, -4 }, { -32229, 10, -4 }, { 69883, 10, -4 }, { -16954, 10, -4 }, { -69347, 10, -4 }, { 4416, 10, -4 }, { -15731, 10, -4 }, { 39585, 10, -4 }, { 5704, 10, -4 }, { -1766, 10, -4 }, { 1825, 10, -4 }, { 1381, 10, -4 }, { 2072, 10, -3 }, { 1833, 10, -3 }, { 25963, 10, -4 }, { -12743, 10, -4 }, { -13281, 10, -4 }, { 31882, 10, -4 }, { 3285, 10, -4 }, { 43493, 10, -4 }, { 18309, 10, -4 }, { 33379, 10, -4 }, { 56371, 10, -4 }, { 5125, 10, -4 }, { -42041, 10, -4 }, { 46194, 10, -4 }, { 57513, 10, -4 }, { -5088, 10, -4 }, { 17209, 10, -4 }, { -47107, 10, -4 }, { -46153, 10, -4 }, { -3218, 10, -4 }, { 19079, 10, -4 }, { -56285, 10, -4 }, { -55332, 10, -4 }, { 8866, 10, -4 }, { -60398, 10, -4 }, { 81089, 10, -4 }, { -26834, 10, -4 }, { -74108, 10, -4 }, { -2695, 10, -4 }, { -12159, 10, -4 }, { 8126, 10, -4 }, { 388, 10, -3 }, { 3248, 10, -4 }, { 7468, 10, -4 }, { 23642, 10, -4 }, { -19479, 10, -4 }, { -14137, 10, -4 }, { -15354, 10, -4 }, { -19712, 10, -4 }, { 45892, 10, -4 }, { -6625, 10, -4 }, { 10455, 10, -4 }, { 1686, 10, -3 }, { 10485, 10, -4 }, { 24728, 10, -4 }, { 64779, 10, -4 }, { 47225, 10, -4 }, { 30509, 10, -4 }, { 25255, 10, -4 }, { -44014, 10, -4 }, { -42333, 10, -4 }, { -10684, 10, -4 }, { 28484, 10, -4 }, { -59807, 10, -4 }, { -58493, 10, -4 }, { 10334, 10, -4 }, { 90094, 10, -4 }, { 81273, 10, -4 }, { 81588, 10, -4 }, { -23504, 10, -4 }, { -30072, 10, -4 }, { -35599, 10, -4 }, { -81128, 10, -4 }, { -79689, 10, -4 }, { -66001, 10, -4 } }, y { { -36449, 10, -4 }, { 25491, 10, -4 }, { -48388, 10, -4 }, { -37143, 10, -4 }, { -32327, 10, -4 }, { 40251, 10, -4 }, { 2709, 10, -4 }, { 1671, 10, -3 }, { -28299, 10, -4 }, { 4335, 10, -4 }, { -9361, 10, -4 }, { 3456, 10, -4 }, { -12356, 10, -4 }, { -21581, 10, -4 }, { -7074, 10, -4 }, { 17501, 10, -4 }, { 5153, 10, -4 }, { -16624, 10, -4 }, { -25373, 10, -4 }, { -15687, 10, -4 }, { 21412, 10, -4 }, { -8271, 10, -4 }, { 19739, 10, -4 }, { -29041, 10, -4 }, { -13549, 10, -4 }, { 36322, 10, -4 }, { -24765, 10, -4 }, { -34449, 10, -4 }, { -26801, 10, -4 }, { 45035, 10, -4 }, { 41394, 10, -4 }, { -14759, 10, -4 }, { -2554, 10, -3 }, { 58822, 10, -4 }, { 55182, 10, -4 }, { -5529, 10, -4 }, { -16312, 10, -4 }, { 63897, 10, -4 }, { -6306, 10, -4 }, { -23978, 10, -4 }, { 49873, 10, -4 }, { 1268, 10, -3 }, { 2396, 10, -4 }, { 3788, 10, -4 }, { -20487, 10, -4 }, { -3806, 10, -4 }, { -1962, 10, -3 }, { -30342, 10, -4 }, { 26026, 10, -4 }, { -8303, 10, -4 }, { -19404, 10, -4 }, { -34279, 10, -4 }, { -17254, 10, -4 }, { 11872, 10, -4 }, { 19041, 10, -4 }, { 16392, 10, -4 }, { 10463, 10, -4 }, { 26859, 10, -4 }, { -35229, 10, -4 }, { -7077, 10, -4 }, { -44752, 10, -4 }, { 26927, 10, -4 }, { 34746, 10, -4 }, { -13953, 10, -4 }, { -33234, 10, -4 }, { 66192, 10, -4 }, { 59132, 10, -4 }, { 1987, 10, -4 }, { -1696, 10, -3 }, { 74631, 10, -4 }, { -29961, 10, -4 }, { -20924, 10, -4 }, { -15426, 10, -4 }, { 56123, 10, -4 }, { 55798, 10, -4 }, { 44315, 10, -4 }, { 18983, 10, -4 }, { 8245, 10, -4 }, { 19192, 10, -4 } }, z { { -9076, 10, -4 }, { 29275, 10, -4 }, { -911, 10, -4 }, { -23435, 10, -4 }, { -4216, 10, -4 }, { -823, 10, -4 }, { 12186, 10, -4 }, { 5478, 10, -4 }, { -5653, 10, -4 }, { 6916, 10, -4 }, { 2129, 10, -4 }, { 7718, 10, -4 }, { -12618, 10, -4 }, { 10737, 10, -4 }, { 3229, 10, -4 }, { 10492, 10, -4 }, { 6974, 10, -4 }, { -14415, 10, -4 }, { 8748, 10, -4 }, { 577, 10, -4 }, { -8288, 10, -4 }, { 3048, 10, -4 }, { 2566, 10, -3 }, { -3773, 10, -4 }, { 152, 10, -3 }, { -9289, 10, -4 }, { -2729, 10, -4 }, { -5351, 10, -4 }, { -2721, 10, -4 }, { -5507, 10, -4 }, { -14067, 10, -4 }, { -11025, 10, -4 }, { 10577, 10, -4 }, { -65, 10, -2 }, { -15061, 10, -4 }, { -6011, 10, -4 }, { 15588, 10, -4 }, { -11279, 10, -4 }, { 7296, 10, -4 }, { -1367, 10, -4 }, { 2812, 10, -4 }, { 3157, 10, -4 }, { 1862, 10, -3 }, { 4269, 10, -4 }, { -16458, 10, -4 }, { -19117, 10, -4 }, { 21375, 10, -4 }, { 822, 10, -3 }, { 6143, 10, -4 }, { -12225, 10, -4 }, { -24915, 10, -4 }, { 14773, 10, -4 }, { 12246, 10, -4 }, { 9283, 10, -4 }, { -1239, 10, -3 }, { -14895, 10, -4 }, { 31308, 10, -4 }, { 28523, 10, -4 }, { -5963, 10, -4 }, { 3688, 10, -4 }, { -8669, 10, -4 }, { 3889, 10, -3 }, { -171, 10, -2 }, { -21408, 10, -4 }, { 17226, 10, -4 }, { -3754, 10, -4 }, { -18789, 10, -4 }, { -12993, 10, -4 }, { 25964, 10, -4 }, { -12059, 10, -4 }, { -3101, 10, -4 }, { 915, 10, -3 }, { -8194, 10, -4 }, { 11168, 10, -4 }, { -5813, 10, -4 }, { 6308, 10, -4 }, { 8714, 10, -4 }, { -5159, 10, -4 }, { -285, 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 "03967B2E00000001" }, { 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 { 1318475, 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 { 81391, 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 { "10653451 467 18128815252984214999", "10815517 723 18341898429204733473", "11297750 10 18341601583094082240", "11331351 85 18410293605887390406", "12218070 45 18199479761964957993", "12788726 201 18189327979537445882", "12857493 111 18408323272903884904", "13008946 267 18196093471988441632", "13590594 115 18409451375442907931", "140371 6 18264764553095519776", "14117953 113 18339645530502269989", "14675019 173 18335424556000563789", "15081414 286 18336541741439738348", "15082195 135 17977653535520617487", "15198563 99 18264491680901198428", "15276724 80 18342737369599298102", "15444296 121 18337119981972807299", "15444296 9 17916589709093447582", "15664445 248 18123483919323759628", "15775530 1 17983824910041145144", "15781502 13 18055370054266832900", "16087824 20 18265053527570367149", "16990350 14 17905051709107955237", "16993438 75 18048321042002540009", "17627616 140 17976545228332633617", "19302320 297 18339098008213645129", "23559900 14 18265610068710253626", "24771293 8 18126274484235744520", "25223398 141 18191022305069172421", "3103668 31 18190740821708320501", "3534868 343 17264387217415854543", "4144715 1 18117002285240760835", "4516262 110 17686899832386944525", "46939830 39 18341619221702152273", "6058803 2 17912647105626272023", "6086070 43 17972001930196244863", "6700243 42 17984454908998303854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 81803, 10, -2 }, { 1472, 10, -2 }, { 922, 10, -2 }, { 165, 10, -2 }, { 215, 10, -2 }, { 1621, 10, -2 }, { -55, 10, -2 }, { -1738, 10, -2 }, { -189, 10, -2 }, { -108, 10, -2 }, { 402, 10, -2 }, { 22, 10, -2 }, { 56, 10, -2 }, { -14, 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 { 1770855, 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 { 4524, 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, 101, 13, 90, 82, 55, 117, 51, 91, 35, 76, 17, 118, 65, 54, 69, 87, 104, 39, 58, 81, 99, 29, 97, 45, 113, 88, 19, 114, 116, 34, 46, 77, 86, 89, 44, 15, 18, 115, 92, 106, 49, 100, 57, 25, 20, 37, 26, 74, 50, 71, 93, 102, 42, 4, 27, 52, 59, 66, 96, 98, 22, 60, 110, 79, 109, 31, 108, 107, 30, 78, 10, 12, 103, 36, 94, 23, 38, 105, 43, 24, 56, 41, 48, 63, 84, 67, 32, 14, 95, 80, 28, 73, 8, 11, 2, 72, 16, 85, 7, 62, 70, 75, 47, 9, 53, 21, 61, 83, 33, 111, 68, 64, 6, 112, 40, 5, 3 } } } } }, 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 { "52", "1 1.45", "10 0.03", "11 0.18", "12 0.27", "15 -0.18", "16 0.45", "17 -0.33", "18 0.36", "19 0.36", "2 -0.68", "21 0.41", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.01", "28 -0.15", "29 0.08", "3 -0.65", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.08", "4 -0.65", "40 0.28", "41 0.28", "42 0.28", "5 -0.36", "54 0.27", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.4", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.36", "70 0.15", "8 -0.81", "9 -0.85" } }, { 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 { 96, 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 { "16", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 10 15 17 20 22 rings", "6 20 22 24 25 28 29 rings", "6 26 30 31 34 35 38 rings", "6 27 32 33 36 37 39 rings", "6 8 11 12 15 16 17 rings", "6 9 11 13 14 18 19 rings" } } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }