PC-Compounds ::= { { id { id cid 58367784 }, 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 }, 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 11, 12, 20, 18, 24, 7, 8, 9, 13, 15, 19, 10, 36, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 46, 47, 14, 18, 16, 17, 16, 21, 48, 31, 32, 24, 25, 49, 27, 28, 26, 50, 23, 24, 51, 52, 29, 30, 26, 53, 54, 29, 55, 30, 56, 57, 58, 33, 59, 34, 60, 35, 61, 35, 62, 63 }, order { single, single, single, single, double, 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, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -97408, 10, -4 }, { -428, 10, -2 }, { 42651, 10, -4 }, { 1702, 10, -3 }, { -7292, 10, -3 }, { 49361, 10, -4 }, { -77575, 10, -4 }, { -84413, 10, -4 }, { -64634, 10, -4 }, { -86291, 10, -4 }, { -92978, 10, -4 }, { -50531, 10, -4 }, { 4186, 10, -3 }, { 4096, 10, -3 }, { 53247, 10, -4 }, { 48136, 10, -4 }, { 33831, 10, -4 }, { 35984, 10, -4 }, { 52862, 10, -4 }, { -29343, 10, -4 }, { 61173, 10, -4 }, { 12706, 10, -4 }, { -1945, 10, -4 }, { 2116, 10, -3 }, { 6033, 10, -3 }, { 64569, 10, -4 }, { -22767, 10, -4 }, { -2222, 10, -3 }, { -9068, 10, -4 }, { -8522, 10, -4 }, { 23202, 10, -4 }, { 37528, 10, -4 }, { 1627, 10, -3 }, { 30597, 10, -4 }, { 19968, 10, -4 }, { -69178, 10, -4 }, { -8341, 10, -3 }, { -90488, 10, -4 }, { -81005, 10, -4 }, { -69024, 10, -4 }, { -63768, 10, -4 }, { -80594, 10, -4 }, { -90255, 10, -4 }, { -101862, 10, -4 }, { -87515, 10, -4 }, { -46389, 10, -4 }, { -50517, 10, -4 }, { 49468, 10, -4 }, { 49411, 10, -4 }, { 64405, 10, -4 }, { 15616, 10, -4 }, { 15065, 10, -4 }, { 63278, 10, -4 }, { 70594, 10, -4 }, { -27872, 10, -4 }, { -2729, 10, -3 }, { -4037, 10, -4 }, { -3081, 10, -4 }, { 20145, 10, -4 }, { 45836, 10, -4 }, { 7984, 10, -4 }, { 33484, 10, -4 }, { 1457, 10, -3 } }, y { { -3324, 10, -4 }, { 5192, 10, -4 }, { 5838, 10, -4 }, { -5932, 10, -4 }, { 4415, 10, -4 }, { 11775, 10, -4 }, { -9521, 10, -4 }, { 1355, 10, -3 }, { 7325, 10, -4 }, { -12284, 10, -4 }, { 10241, 10, -4 }, { 1997, 10, -4 }, { 2097, 10, -4 }, { -8824, 10, -4 }, { 6934, 10, -4 }, { -5786, 10, -4 }, { -2084, 10, -3 }, { 3637, 10, -4 }, { 24446, 10, -4 }, { 6959, 10, -4 }, { 15485, 10, -4 }, { 12417, 10, -4 }, { 10527, 10, -4 }, { 2725, 10, -4 }, { 32466, 10, -4 }, { 27721, 10, -4 }, { 2, 10, -3 }, { 15679, 10, -4 }, { 1804, 10, -4 }, { 17464, 10, -4 }, { -25066, 10, -4 }, { -28281, 10, -4 }, { -36735, 10, -4 }, { -39948, 10, -4 }, { -44175, 10, -4 }, { -16539, 10, -4 }, { -11432, 10, -4 }, { 12655, 10, -4 }, { 23935, 10, -4 }, { 3497, 10, -4 }, { 18181, 10, -4 }, { -11373, 10, -4 }, { -22477, 10, -4 }, { 16636, 10, -4 }, { 11921, 10, -4 }, { 6628, 10, -4 }, { -8889, 10, -4 }, { -1215, 10, -3 }, { 27509, 10, -4 }, { 12075, 10, -4 }, { 22607, 10, -4 }, { 11261, 10, -4 }, { 42388, 10, -4 }, { 34387, 10, -4 }, { -7076, 10, -4 }, { 21104, 10, -4 }, { -3724, 10, -4 }, { 24269, 10, -4 }, { -19373, 10, -4 }, { -25223, 10, -4 }, { -40018, 10, -4 }, { -45751, 10, -4 }, { -53259, 10, -4 } }, z { { -1761, 10, -3 }, { 15879, 10, -4 }, { 24121, 10, -4 }, { 23625, 10, -4 }, { -5334, 10, -4 }, { -566, 10, -3 }, { -5088, 10, -4 }, { -5986, 10, -4 }, { 6346, 10, -4 }, { -17305, 10, -4 }, { -18175, 10, -4 }, { 4386, 10, -4 }, { 629, 10, -4 }, { -773, 10, -3 }, { -18113, 10, -4 }, { -19555, 10, -4 }, { -4409, 10, -4 }, { 1412, 10, -3 }, { -986, 10, -4 }, { 13977, 10, -4 }, { -26308, 10, -4 }, { 8082, 10, -4 }, { 10123, 10, -4 }, { 16068, 10, -4 }, { -8748, 10, -4 }, { -21819, 10, -4 }, { 3818, 10, -4 }, { 22207, 10, -4 }, { 1891, 10, -4 }, { 20281, 10, -4 }, { -12393, 10, -4 }, { 6793, 10, -4 }, { -9173, 10, -4 }, { 10014, 10, -4 }, { 2031, 10, -4 }, { -5257, 10, -4 }, { 4015, 10, -4 }, { 3115, 10, -4 }, { -68, 10, -2 }, { 15655, 10, -4 }, { 7807, 10, -4 }, { -26634, 10, -4 }, { -16829, 10, -4 }, { -18335, 10, -4 }, { -27537, 10, -4 }, { -4675, 10, -4 }, { 3208, 10, -4 }, { -28205, 10, -4 }, { 8811, 10, -4 }, { -36085, 10, -4 }, { 10905, 10, -4 }, { -256, 10, -3 }, { -5556, 10, -4 }, { -27894, 10, -4 }, { -2625, 10, -4 }, { 3014, 10, -3 }, { -6, 10, -1 }, { 26778, 10, -4 }, { -2114, 10, -3 }, { 13109, 10, -4 }, { -15379, 10, -4 }, { 18728, 10, -4 }, { 4541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037A9F2800000001" }, { 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 { 936852, 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 { 55928, 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 { "11181472 205 18338521812381213633", "11408170 132 18271521993300675337", "11475781 23 16443351966307425257", "11607047 74 17561079221117986456", "11966995 16 18200580451040786717", "12106331 60 16559030464170176553", "12728208 25 14764340579592474375", "13150687 139 18268452234392327524", "1361 2 18337688498204097200", "13617811 41 18343581858511094504", "13782708 43 15267057022232695657", "14117953 113 18335712650387210372", "15001296 14 16916488350767977437", "15183329 4 18131632262811357027", "15484559 13 18412831309179322004", "15773879 343 18342172311545370223", "15840311 113 15140952942573433049", "16991971 28 16702304581537691573", "17134984 74 18273209807619711571", "18365409 1 18125453152796286670", "20721686 124 17894912911083887914", "20721686 146 15502954025231260918", "21033648 29 14851893607869483656", "21133410 52 17981047414932627822", "21360442 67 18408605872714030747", "21360443 126 18337390538905566743", "21792934 111 12901532543274632085", "23522609 53 17771936894444594473", "23576562 1 18192429895729966037", "27425 322 17458911543143510138", "4093350 32 18040155110945442869", "437795 163 18342735274172534607", "44880568 143 17968651602729393853", "57359948 33 18113892715790428989", "60111433 81 14708078590077657654", "6058803 2 17769394728897322080", "9831232 110 15410625735296179405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68684, 10, -2 }, { 2546, 10, -2 }, { 397, 10, -2 }, { 245, 10, -2 }, { 7624, 10, -2 }, { 457, 10, -2 }, { -2, 10, -2 }, { -1045, 10, -2 }, { -2053, 10, -2 }, { -832, 10, -2 }, { -52, 10, -2 }, { -92, 10, -2 }, { -97, 10, -2 }, { -299, 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 { 1499212, 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 { 3723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 81, 110, 122, 177, 105, 74, 78, 189, 31, 113, 75, 121, 54, 115, 179, 108, 160, 187, 111, 25, 139, 134, 37, 27, 169, 172, 58, 125, 52, 84, 135, 176, 61, 107, 188, 153, 96, 21, 151, 141, 3, 68, 102, 137, 93, 97, 178, 35, 69, 118, 138, 43, 45, 14, 32, 186, 23, 165, 100, 182, 114, 184, 146, 99, 130, 106, 116, 192, 41, 180, 164, 85, 76, 132, 29, 181, 155, 15, 48, 173, 140, 57, 98, 34, 120, 92, 161, 40, 94, 185, 51, 11, 143, 70, 158, 152, 126, 190, 133, 191, 24, 154, 183, 88, 131, 90, 56, 171, 13, 193, 128, 64, 117, 2, 147, 33, 103, 38, 18, 149, 59, 159, 62, 89, 10, 150, 66, 167, 19, 22, 162, 12, 86, 87, 82, 72, 91, 60, 73, 44, 39, 63, 67, 53, 101, 148, 49, 20, 168, 157, 112, 65, 16, 119, 55, 95, 42, 6, 5, 47, 28, 83, 129, 4, 77, 136, 8, 7, 26, 144, 170, 80, 142, 50, 9, 166, 123, 175, 124, 145, 127, 36, 163, 17, 79, 156, 104, 109, 174, 30, 71 } } } } }, 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 { "49", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 -0.24", "14 -0.05", "15 -0.2", "16 -0.15", "17 0.05", "18 0.65", "19 -0.18", "2 -0.36", "20 0.08", "21 -0.11", "22 0.2", "23 -0.14", "24 0.51", "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", "4 -0.57", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.33", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 102, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "5 6 13 14 15 16 rings", "6 1 5 7 8 10 11 rings", "6 17 31 32 33 34 35 rings", "6 20 23 27 28 29 30 rings", "6 6 15 19 21 25 26 rings" } } }, count { heavy-atom 35, 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 2 } } }