PC-Compounds ::= { { id { id cid 54007638 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 18, 4, 5, 8, 19, 17, 21, 27, 22, 28, 17, 39, 18, 21, 18, 22, 19, 25, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 20, 24, 40, 23, 23, 41, 26, 42, 26, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 12, bottom 17, below 29, parity any, 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 }, conformers { { x { { -19159, 10, -4 }, { -5296, 10, -4 }, { -1423, 10, -3 }, { -7175, 10, -4 }, { -7734, 10, -4 }, { 28068, 10, -4 }, { 19911, 10, -4 }, { -14032, 10, -4 }, { 6364, 10, -4 }, { 2216, 10, -4 }, { 15208, 10, -4 }, { -40707, 10, -4 }, { -25235, 10, -4 }, { -45528, 10, -4 }, { -4786, 10, -3 }, { -45319, 10, -4 }, { -17359, 10, -4 }, { -162, 10, -3 }, { 11317, 10, -4 }, { 19405, 10, -4 }, { 19552, 10, -4 }, { 15533, 10, -4 }, { 24764, 10, -4 }, { 32321, 10, -4 }, { 27826, 10, -4 }, { 3669, 10, -3 }, { 22132, 10, -4 }, { 9947, 10, -4 }, { -22308, 10, -4 }, { -43253, 10, -4 }, { -56407, 10, -4 }, { -41085, 10, -4 }, { -44351, 10, -4 }, { -58693, 10, -4 }, { -4633, 10, -3 }, { -41811, 10, -4 }, { -56253, 10, -4 }, { -41559, 10, -4 }, { -17351, 10, -4 }, { 15956, 10, -4 }, { 35407, 10, -4 }, { 3896, 10, -3 }, { 30736, 10, -4 }, { 46707, 10, -4 }, { 30163, 10, -4 }, { 1674, 10, -3 }, { 15519, 10, -4 }, { 14987, 10, -4 }, { 3162, 10, -4 }, { 4389, 10, -4 } }, y { { -22668, 10, -4 }, { 2933, 10, -3 }, { 325, 10, -3 }, { 40356, 10, -4 }, { 31131, 10, -4 }, { -21639, 10, -4 }, { -15496, 10, -4 }, { 15699, 10, -4 }, { -21947, 10, -4 }, { -18817, 10, -4 }, { 22268, 10, -4 }, { -4322, 10, -4 }, { -6423, 10, -4 }, { -5317, 10, -4 }, { -15495, 10, -4 }, { 9261, 10, -4 }, { 4261, 10, -4 }, { -20939, 10, -4 }, { 23532, 10, -4 }, { 20623, 10, -4 }, { -20652, 10, -4 }, { -1762, 10, -3 }, { -18457, 10, -4 }, { 1613, 10, -3 }, { 17875, 10, -4 }, { 14703, 10, -4 }, { -23903, 10, -4 }, { -14722, 10, -4 }, { -5896, 10, -4 }, { -15013, 10, -4 }, { -4038, 10, -4 }, { 2491, 10, -4 }, { -15778, 10, -4 }, { -13812, 10, -4 }, { -25412, 10, -4 }, { 10591, 10, -4 }, { 10034, 10, -4 }, { 17618, 10, -4 }, { 15995, 10, -4 }, { 21711, 10, -4 }, { -17512, 10, -4 }, { 13715, 10, -4 }, { 16908, 10, -4 }, { 11195, 10, -4 }, { -24428, 10, -4 }, { -33433, 10, -4 }, { -15623, 10, -4 }, { -12986, 10, -4 }, { -6317, 10, -4 }, { -24126, 10, -4 } }, z { { 3573, 10, -4 }, { 2627, 10, -4 }, { 16925, 10, -4 }, { -6603, 10, -4 }, { 16809, 10, -4 }, { 19662, 10, -4 }, { -26636, 10, -4 }, { -2897, 10, -4 }, { 11512, 10, -4 }, { -12021, 10, -4 }, { -11944, 10, -4 }, { -1702, 10, -4 }, { -2468, 10, -4 }, { 12948, 10, -4 }, { -9627, 10, -4 }, { -7355, 10, -4 }, { 5107, 10, -4 }, { 713, 10, -4 }, { 941, 10, -4 }, { 11809, 10, -4 }, { 898, 10, -3 }, { -1383, 10, -3 }, { -3608, 10, -4 }, { 9289, 10, -4 }, { -14002, 10, -4 }, { -3835, 10, -4 }, { 32396, 10, -4 }, { -36764, 10, -4 }, { -13034, 10, -4 }, { 17486, 10, -4 }, { 13524, 10, -4 }, { 19208, 10, -4 }, { -20005, 10, -4 }, { -988, 10, -3 }, { -5254, 10, -4 }, { -17647, 10, -4 }, { -7445, 10, -4 }, { -1366, 10, -4 }, { -12623, 10, -4 }, { 22027, 10, -4 }, { -5356, 10, -4 }, { 17535, 10, -4 }, { -2441, 10, -3 }, { -6036, 10, -4 }, { 39807, 10, -4 }, { 32577, 10, -4 }, { 35166, 10, -4 }, { -46318, 10, -4 }, { -34951, 10, -4 }, { -37532, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0338175600000001" }, { 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 { 631353, 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 { 50769, 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 { "107951 10 17682413781594973108", "11578080 2 17314487271750774518", "12422481 6 18195498503211025984", "12592029 89 18190180281573988859", "13140716 1 18266744580564257537", "20600515 1 17548408216489707056", "20691752 17 17968111797447004805", "20715895 44 17975395937960109301", "20764821 26 18117547441054874117", "20905425 154 18411981330197340188", "21315764 371 15696847385613745751", "21421861 104 18263653865857422697", "23419403 2 17244384596713399206", "23557571 272 17767673967308722251", "23559900 14 17987800692252929999", "238 59 18198357327484169260", "3052486 1 17904482905007899954", "3298306 158 18265325291388450013", "35225 105 17469059099254649878", "460360 51 18187366468342380889", "6287921 2 17489319533557619775", "70251023 43 18269009591402160131", "81228 2 17764593123301500803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53466, 10, -2 }, { 692, 10, -2 }, { 432, 10, -2 }, { 253, 10, -2 }, { 785, 10, -2 }, { 214, 10, -2 }, { 81, 10, -2 }, { -7, 10, -2 }, { -7, 10, -2 }, { -214, 10, -2 }, { -73, 10, -2 }, { -196, 10, -2 }, { -206, 10, -2 }, { -66, 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 { 1083529, 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 { 3147, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 130, 70, 204, 103, 112, 179, 118, 95, 152, 48, 190, 187, 110, 140, 193, 164, 181, 91, 143, 28, 50, 119, 90, 111, 71, 19, 154, 163, 69, 182, 85, 77, 123, 160, 191, 169, 37, 122, 114, 109, 150, 141, 128, 74, 166, 61, 138, 59, 120, 54, 23, 144, 6, 139, 153, 47, 102, 100, 55, 20, 104, 188, 131, 98, 67, 145, 147, 183, 99, 202, 142, 126, 189, 177, 46, 186, 168, 185, 12, 82, 176, 51, 203, 195, 201, 18, 134, 64, 173, 39, 184, 115, 180, 205, 127, 79, 170, 92, 155, 107, 36, 151, 206, 175, 97, 53, 87, 174, 34, 113, 125, 132, 22, 84, 101, 52, 167, 196, 24, 73, 65, 8, 192, 148, 194, 76, 38, 7, 146, 200, 165, 88, 56, 149, 157, 75, 124, 81, 133, 72, 31, 108, 135, 45, 96, 199, 16, 197, 178, 10, 129, 62, 68, 17, 86, 171, 13, 137, 43, 156, 29, 207, 93, 57, 3, 58, 106, 172, 66, 30, 136, 83, 117, 42, 60, 32, 40, 158, 2, 105, 33, 162, 44, 198, 94, 159, 161, 78, 41, 25, 49, 15, 121, 4, 11, 21, 5, 63, 80, 35, 89, 9, 27, 26, 14 } } } } }, 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 { "30", "1 -0.33", "10 -0.62", "11 -0.62", "13 0.29", "17 0.75", "18 0.72", "19 0.3", "2 1.45", "20 -0.15", "21 0.39", "22 0.39", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.28", "28 0.28", "3 -0.57", "39 0.42", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.36", "7 -0.36", "8 -0.79", "9 -0.62" } }, { 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 { 9, 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 { "10", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "3 9 10 18 cation", "4 12 14 15 16 hydrophobe", "6 11 19 20 24 25 26 rings", "6 9 10 18 21 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }