PC-Compounds ::= { { id { id cid 68300183 }, 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 { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 14, 16, 8, 16, 35, 9, 36, 37, 14, 20, 21, 15, 19, 41, 9, 12, 26, 11, 27, 11, 13, 14, 28, 29, 30, 13, 31, 32, 33, 34, 16, 17, 38, 18, 39, 40, 19, 22, 23, 42, 43, 44, 45, 46, 47, 24, 48, 25, 49, 25, 50 }, order { single, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 12, bottom 9, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 14, bottom 13, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 7, top 16, bottom 17, below 38, 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 { { 59317, 10, -4 }, { -50265, 10, -4 }, { 12212, 10, -4 }, { -2649, 10, -4 }, { -24789, 10, -4 }, { -52747, 10, -4 }, { 33364, 10, -4 }, { -14855, 10, -4 }, { -27018, 10, -4 }, { -33181, 10, -4 }, { -30995, 10, -4 }, { -17585, 10, -4 }, { -2157, 10, -3 }, { -46131, 10, -4 }, { 20712, 10, -4 }, { 9843, 10, -4 }, { 21782, 10, -4 }, { 34294, 10, -4 }, { 40438, 10, -4 }, { -47487, 10, -4 }, { -65387, 10, -4 }, { 39879, 10, -4 }, { 52551, 10, -4 }, { 5198, 10, -3 }, { 58286, 10, -4 }, { -13278, 10, -4 }, { -3528, 10, -3 }, { -33741, 10, -4 }, { -40123, 10, -4 }, { -23211, 10, -4 }, { -8734, 10, -4 }, { -256, 10, -2 }, { -23937, 10, -4 }, { -12897, 10, -4 }, { -3336, 10, -4 }, { -33348, 10, -4 }, { -22608, 10, -4 }, { 18692, 10, -4 }, { 13273, 10, -4 }, { 23187, 10, -4 }, { 34977, 10, -4 }, { -50539, 10, -4 }, { -36635, 10, -4 }, { -5169, 10, -3 }, { -63952, 10, -4 }, { -68879, 10, -4 }, { -72861, 10, -4 }, { 34954, 10, -4 }, { 5753, 10, -3 }, { 67765, 10, -4 } }, y { { 34308, 10, -4 }, { -3922, 10, -4 }, { -19239, 10, -4 }, { -13876, 10, -4 }, { -31622, 10, -4 }, { 18527, 10, -4 }, { -18378, 10, -4 }, { -14404, 10, -4 }, { -18791, 10, -4 }, { 5656, 10, -4 }, { -8155, 10, -4 }, { -853, 10, -4 }, { 9926, 10, -4 }, { 6242, 10, -4 }, { -15388, 10, -4 }, { -16354, 10, -4 }, { -1068, 10, -4 }, { 3953, 10, -4 }, { -6467, 10, -4 }, { 3032, 10, -3 }, { 20486, 10, -4 }, { 16602, 10, -4 }, { -4484, 10, -4 }, { 1873, 10, -3 }, { 8253, 10, -4 }, { -21774, 10, -4 }, { -20575, 10, -4 }, { 12499, 10, -4 }, { -11332, 10, -4 }, { -7345, 10, -4 }, { 2537, 10, -4 }, { -2011, 10, -4 }, { 19061, 10, -4 }, { 12291, 10, -4 }, { -113, 10, -2 }, { -34609, 10, -4 }, { -3877, 10, -3 }, { -22683, 10, -4 }, { 5377, 10, -4 }, { -1417, 10, -4 }, { -26394, 10, -4 }, { 29835, 10, -4 }, { 31089, 10, -4 }, { 39373, 10, -4 }, { 2791, 10, -3 }, { 11148, 10, -4 }, { 24054, 10, -4 }, { 24555, 10, -4 }, { -12568, 10, -4 }, { 9917, 10, -4 } }, z { { -383, 10, -4 }, { 6616, 10, -4 }, { 15185, 10, -4 }, { -1909, 10, -4 }, { -9222, 10, -4 }, { 1126, 10, -4 }, { -197, 10, -4 }, { 586, 10, -3 }, { -2527, 10, -4 }, { -6631, 10, -4 }, { -1289, 10, -3 }, { 12494, 10, -4 }, { 2381, 10, -4 }, { 972, 10, -4 }, { -6773, 10, -4 }, { 3484, 10, -4 }, { -12537, 10, -4 }, { -6043, 10, -4 }, { 936, 10, -4 }, { -5701, 10, -4 }, { 811, 10, -3 }, { -6603, 10, -4 }, { 7323, 10, -4 }, { 17, 10, -4 }, { 6911, 10, -4 }, { 13848, 10, -4 }, { 4405, 10, -4 }, { -15163, 10, -4 }, { -18109, 10, -4 }, { -20593, 10, -4 }, { 18017, 10, -4 }, { 19895, 10, -4 }, { 7945, 10, -4 }, { -3912, 10, -4 }, { -11707, 10, -4 }, { -13877, 10, -4 }, { -2293, 10, -4 }, { -14703, 10, -4 }, { -10148, 10, -4 }, { -23396, 10, -4 }, { 5725, 10, -4 }, { -16196, 10, -4 }, { -5095, 10, -4 }, { -1203, 10, -4 }, { 16014, 10, -4 }, { 12589, 10, -4 }, { 966, 10, -4 }, { -12105, 10, -4 }, { 12577, 10, -4 }, { 11979, 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 "04122D9700000001" }, { 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 { 678807, 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 { 50837, 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 { "10498660 4 18131638910866849912", "10595046 47 18339918332943244230", "11069576 57 15266227908449206348", "12107183 9 18263914459299226186", "12633257 1 15285655286637365977", "12788726 201 17203051764249799953", "12895836 83 18273492365017487763", "12895837 130 18340771566798331932", "13103583 49 11603089527384715238", "13167372 99 18410008828154584560", "13782708 43 12540693725711458840", "14216079 64 8646765591388714505", "14251764 38 18192712460937260036", "14251764 75 18412833468899441241", "14790565 3 18198629822360069161", "15840311 113 18195537996010941933", "17959699 21 18411981338607660409", "17980427 23 18188208831244534582", "1813 80 12031790262554400650", "18222031 100 11455885849896178062", "20511986 3 18340755001404649232", "20715895 44 18339922602198485648", "21033648 29 17968104161575206624", "21150785 3 17988914558357163157", "21315764 268 18189612748336970812", "21682296 61 9079115562136787257", "2215653 11 10663817438970466457", "22849339 104 15195272171239235133", "22950370 63 9367077674709870154", "23227448 37 18412263952167488047", "23559900 14 17917147183174705278", "268830 7 18187631523347635406", "2838139 119 18409724037004425940", "2916195 48 18408041814368149537", "3472631 163 18341894073838844045", "34797466 226 17774733051012659780", "3680242 22 18334012753227411200", "4340502 62 17313396578318572043", "437795 70 14404905726982686803", "465052 167 10953458522953120320", "474 4 18259985998367721290", "5104073 3 18040711506868545426", "59682541 52 16988296274526440724", "636775 72 17620190271798491208", "7808743 9 18412539925169870387", "7970288 3 9295285036645718004", "960060 61 13326851132514435290", "9981440 41 18335139842745658818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4847, 10, -1 }, { 1582, 10, -2 }, { 33, 10, -1 }, { 11, 10, -1 }, { 71, 10, -2 }, { 126, 10, -2 }, { 2, 10, -2 }, { 1413, 10, -2 }, { 18, 10, -1 }, { -3, 10, -1 }, { -27, 10, -2 }, { -19, 10, -2 }, { -22, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1016519, 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 { 2751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 86, 125, 63, 88, 167, 58, 174, 154, 37, 130, 171, 12, 110, 65, 27, 73, 84, 57, 168, 158, 70, 118, 53, 32, 102, 92, 89, 163, 108, 78, 169, 156, 87, 90, 66, 13, 59, 103, 111, 155, 20, 123, 124, 49, 150, 100, 177, 94, 116, 136, 31, 11, 15, 35, 120, 41, 127, 126, 45, 187, 17, 139, 93, 109, 19, 137, 178, 115, 138, 30, 159, 96, 112, 95, 38, 121, 166, 128, 133, 153, 145, 18, 76, 34, 132, 182, 14, 180, 36, 181, 39, 25, 141, 161, 183, 185, 83, 77, 64, 29, 80, 44, 42, 106, 67, 143, 107, 10, 170, 28, 51, 98, 117, 119, 52, 72, 5, 114, 165, 99, 113, 75, 68, 82, 7, 164, 40, 9, 61, 176, 91, 79, 43, 33, 55, 46, 48, 149, 152, 2, 21, 85, 23, 24, 104, 151, 81, 134, 173, 129, 140, 60, 22, 8, 4, 131, 122, 71, 69, 62, 3, 135, 179, 147, 157, 6, 184, 74, 54, 16, 160, 105, 56, 186, 101, 142, 144, 148, 146, 172, 175, 162, 47, 97, 26 } } } } }, 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 { "29", "1 -0.18", "10 0.06", "14 0.57", "15 0.43", "16 0.57", "17 0.14", "18 -0.14", "19 0.1", "2 -0.57", "20 0.3", "21 0.3", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "3 -0.57", "35 0.37", "36 0.36", "37 0.36", "4 -0.73", "41 0.4", "48 0.15", "49 0.15", "5 -0.99", "50 0.15", "6 -0.66", "7 -0.87", "8 0.3", "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 { 68, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 7 cation", "1 7 donor", "5 7 15 17 18 19 rings", "6 18 19 22 23 24 25 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }