PC-Compounds ::= { { id { id cid 69851938 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 20, 26, 29, 36, 67, 36, 13, 14, 16, 16, 19, 20, 23, 54, 31, 33, 33, 36, 66, 11, 12, 15, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 46, 47, 48, 17, 18, 20, 21, 49, 21, 22, 50, 51, 52, 53, 24, 25, 27, 55, 28, 56, 27, 28, 57, 58, 30, 59, 60, 31, 61, 62, 32, 34, 63, 35, 35, 64, 65 }, order { double, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 67 }, conformers { { x { { -32596, 10, -4 }, { 31389, 10, -4 }, { 63308, 10, -4 }, { 59402, 10, -4 }, { -40077, 10, -4 }, { -61924, 10, -4 }, { -22597, 10, -4 }, { 55276, 10, -4 }, { 59778, 10, -4 }, { -20982, 10, -4 }, { -25484, 10, -4 }, { -21706, 10, -4 }, { -39456, 10, -4 }, { -35673, 10, -4 }, { -6865, 10, -4 }, { -49834, 10, -4 }, { -46538, 10, -4 }, { -56279, 10, -4 }, { -71136, 10, -4 }, { -33414, 10, -4 }, { -6884, 10, -3 }, { -84502, 10, -4 }, { -886, 10, -3 }, { 521, 10, -4 }, { -4714, 10, -4 }, { 1819, 10, -3 }, { 14046, 10, -4 }, { 881, 10, -3 }, { 36015, 10, -4 }, { 50679, 10, -4 }, { 52835, 10, -4 }, { 52242, 10, -4 }, { 57212, 10, -4 }, { 54286, 10, -4 }, { 56824, 10, -4 }, { 60665, 10, -4 }, { -27785, 10, -4 }, { -18389, 10, -4 }, { -25458, 10, -4 }, { -18982, 10, -4 }, { -14412, 10, -4 }, { -41847, 10, -4 }, { -46921, 10, -4 }, { -42822, 10, -4 }, { -35392, 10, -4 }, { 393, 10, -4 }, { -3745, 10, -4 }, { -6419, 10, -4 }, { -54216, 10, -4 }, { -7652, 10, -3 }, { -86692, 10, -4 }, { -84819, 10, -4 }, { -92318, 10, -4 }, { -24725, 10, -4 }, { -2576, 10, -4 }, { -11375, 10, -4 }, { 21314, 10, -4 }, { 11589, 10, -4 }, { 35002, 10, -4 }, { 30313, 10, -4 }, { 54549, 10, -4 }, { 56585, 10, -4 }, { 50237, 10, -4 }, { 53896, 10, -4 }, { 58424, 10, -4 }, { 61176, 10, -4 }, { 6399, 10, -3 } }, y { { -22623, 10, -4 }, { -22617, 10, -4 }, { 16411, 10, -4 }, { -4006, 10, -4 }, { 12784, 10, -4 }, { 8275, 10, -4 }, { -10208, 10, -4 }, { -2771, 10, -4 }, { 15274, 10, -4 }, { 32783, 10, -4 }, { 21445, 10, -4 }, { 28066, 10, -4 }, { 16457, 10, -4 }, { 23001, 10, -4 }, { 3741, 10, -3 }, { 3508, 10, -4 }, { -9948, 10, -4 }, { -19101, 10, -4 }, { -918, 10, -4 }, { -14781, 10, -4 }, { -14581, 10, -4 }, { 4286, 10, -4 }, { -13364, 10, -4 }, { -7751, 10, -4 }, { -22085, 10, -4 }, { -19583, 10, -4 }, { -10861, 10, -4 }, { -25196, 10, -4 }, { -25676, 10, -4 }, { -21722, 10, -4 }, { -6912, 10, -4 }, { 155, 10, -3 }, { 105, 10, -2 }, { 15135, 10, -4 }, { 19777, 10, -4 }, { 8044, 10, -4 }, { 41304, 10, -4 }, { 1309, 10, -3 }, { 24846, 10, -4 }, { 36255, 10, -4 }, { 20037, 10, -4 }, { 7842, 10, -4 }, { 2422, 10, -3 }, { 3132, 10, -3 }, { 18855, 10, -4 }, { 29282, 10, -4 }, { 45644, 10, -4 }, { 40959, 10, -4 }, { -29771, 10, -4 }, { -21625, 10, -4 }, { 14, 10, -2 }, { 15216, 10, -4 }, { 324, 10, -4 }, { -3854, 10, -4 }, { -932, 10, -4 }, { -26869, 10, -4 }, { -6451, 10, -4 }, { -3225, 10, -3 }, { -36459, 10, -4 }, { -20277, 10, -4 }, { -24823, 10, -4 }, { -27035, 10, -4 }, { -2169, 10, -4 }, { 2209, 10, -3 }, { 3037, 10, -3 }, { 25312, 10, -4 }, { 11549, 10, -4 } }, z { { -12297, 10, -4 }, { -665, 10, -4 }, { 3626, 10, -3 }, { 27517, 10, -4 }, { -2262, 10, -4 }, { 5306, 10, -4 }, { 4923, 10, -4 }, { -57, 10, -3 }, { 1404, 10, -3 }, { -10857, 10, -4 }, { -20124, 10, -4 }, { 3698, 10, -4 }, { -16474, 10, -4 }, { 7296, 10, -4 }, { -14382, 10, -4 }, { 1582, 10, -4 }, { 1345, 10, -4 }, { 5174, 10, -4 }, { 8962, 10, -4 }, { -2717, 10, -4 }, { 9069, 10, -4 }, { 13083, 10, -4 }, { 3504, 10, -4 }, { 12168, 10, -4 }, { -6562, 10, -4 }, { 704, 10, -4 }, { 10769, 10, -4 }, { -7962, 10, -4 }, { -13812, 10, -4 }, { -15163, 10, -4 }, { -13205, 10, -4 }, { -24161, 10, -4 }, { 1132, 10, -4 }, { -22011, 10, -4 }, { -9152, 10, -4 }, { 25841, 10, -4 }, { -12145, 10, -4 }, { -19468, 10, -4 }, { -30547, 10, -4 }, { 1046, 10, -3 }, { 5338, 10, -4 }, { -22831, 10, -4 }, { -18561, 10, -4 }, { 7335, 10, -4 }, { 17448, 10, -4 }, { -13273, 10, -4 }, { -7872, 10, -4 }, { -24731, 10, -4 }, { 5191, 10, -4 }, { 12082, 10, -4 }, { 23412, 10, -4 }, { 12493, 10, -4 }, { 6523, 10, -4 }, { 12584, 10, -4 }, { 20047, 10, -4 }, { -13599, 10, -4 }, { 17538, 10, -4 }, { -15738, 10, -4 }, { -1549, 10, -3 }, { -21489, 10, -4 }, { -24941, 10, -4 }, { -7591, 10, -4 }, { -34151, 10, -4 }, { -3034, 10, -3 }, { -7426, 10, -4 }, { 14908, 10, -4 }, { 44753, 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 "0429DB2200000001" }, { 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 { 1167702, 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 { 65976, 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 18188769436747880119", "12422481 6 17750499712321945316", "12664476 115 18341618084015619766", "13561361 72 18333730183377100564", "14415361 192 16950275213672001901", "14904525 67 17346602924314266761", "15001296 14 17896608477576455788", "15183329 4 16415490345453843346", "15276724 80 18338526239980182479", "15351334 14 16558449981205230433", "15419008 145 18188203196922687550", "15968369 153 18343861125737139756", "18393751 57 18341902853544177783", "19611394 137 17824847743610391035", "21792965 2 17464538985377605419", "25269216 80 15194989622414990789", "3552219 110 18129682824389930769", "3918712 181 18336267928928030788", "4093350 32 16272212985617881472", "44249763 50 17845927550125018710", "44317340 157 17703792505297277830", "4874694 18 9799110900036088470", "50677037 204 18271796973421009311", "5109719 28 18199192969528045586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69248, 10, -2 }, { 2137, 10, -2 }, { 377, 10, -2 }, { 237, 10, -2 }, { 243, 10, -2 }, { 194, 10, -2 }, { -146, 10, -2 }, { 206, 10, -2 }, { -78, 10, -1 }, { 55, 10, -2 }, { 159, 10, -2 }, { -576, 10, -2 }, { 94, 10, -2 }, { 198, 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 { 1479302, 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 { 3805, 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, 181, 58, 98, 125, 112, 132, 37, 188, 157, 162, 172, 69, 149, 175, 120, 85, 35, 151, 109, 129, 114, 84, 134, 108, 61, 140, 51, 100, 81, 86, 158, 60, 185, 186, 62, 29, 121, 187, 47, 3, 55, 97, 38, 34, 96, 133, 119, 182, 54, 41, 178, 78, 179, 57, 171, 166, 143, 144, 146, 190, 72, 59, 66, 36, 118, 126, 32, 165, 70, 139, 104, 13, 173, 155, 189, 124, 16, 147, 99, 115, 123, 130, 7, 167, 148, 110, 184, 168, 105, 67, 136, 128, 103, 137, 111, 91, 145, 113, 176, 89, 42, 138, 50, 164, 95, 117, 156, 150, 153, 24, 68, 170, 39, 46, 17, 31, 5, 82, 142, 92, 160, 169, 14, 135, 63, 49, 122, 48, 102, 83, 10, 174, 93, 65, 26, 161, 64, 152, 90, 52, 22, 163, 180, 44, 159, 27, 40, 154, 177, 141, 127, 45, 76, 80, 94, 4, 56, 77, 9, 19, 43, 87, 6, 183, 2, 28, 71, 75, 30, 131, 25, 74, 107, 15, 101, 106, 116, 79, 21, 8, 88, 53, 18, 23, 12, 11, 20, 73, 33 } } } } }, 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 { "44", "1 -0.57", "13 0.37", "14 0.37", "16 0.41", "17 0.09", "18 -0.15", "19 0.17", "2 -0.36", "20 0.54", "21 -0.15", "22 0.14", "23 0.12", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.65", "30 0.14", "31 0.17", "32 -0.15", "33 0.43", "34 -0.15", "35 -0.15", "36 0.78", "4 -0.57", "49 0.15", "5 -0.84", "50 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "63 0.15", "64 0.15", "65 0.15", "66 0.37", "67 0.5", "7 -0.55", "8 -0.62", "9 -0.55" } }, { 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 { 112, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "3 3 4 36 anion", "6 23 24 25 26 27 28 rings", "6 5 10 11 12 13 14 rings", "6 6 16 17 18 19 21 rings", "6 8 31 32 33 34 35 rings" } } }, count { heavy-atom 36, 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 63 } } }