PC-Compounds ::= { { id { id cid 60196439 }, 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 }, element { cl, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 12, 3, 4, 7, 16, 21, 24, 10, 10, 26, 10, 12, 13, 14, 15, 20, 17, 18, 19, 14, 15, 25, 27, 28, 17, 29, 30, 22, 31, 23, 32, 33, 34, 35, 22, 23, 36, 37, 38, 39, 40 }, order { single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 2, lbottom 29, right 17, rtop 30, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { -13619, 10, -4 }, { -3401, 10, -4 }, { -6988, 10, -4 }, { -1448, 10, -4 }, { 60003, 10, -4 }, { -14818, 10, -4 }, { -15712, 10, -4 }, { -30553, 10, -4 }, { -51418, 10, -4 }, { -1975, 10, -3 }, { 26735, 10, -4 }, { -28689, 10, -4 }, { -42851, 10, -4 }, { -3912, 10, -3 }, { -53284, 10, -4 }, { 10761, 10, -4 }, { 15071, 10, -4 }, { 26924, 10, -4 }, { 3773, 10, -3 }, { -62575, 10, -4 }, { 49097, 10, -4 }, { 38104, 10, -4 }, { 4891, 10, -3 }, { 70891, 10, -4 }, { -44486, 10, -4 }, { -19901, 10, -4 }, { -37703, 10, -4 }, { -62814, 10, -4 }, { 15701, 10, -4 }, { 9495, 10, -4 }, { 18432, 10, -4 }, { 37969, 10, -4 }, { -72319, 10, -4 }, { -6223, 10, -3 }, { -61922, 10, -4 }, { 3819, 10, -3 }, { 57114, 10, -4 }, { 7869, 10, -3 }, { 6801, 10, -3 }, { 75236, 10, -4 } }, y { { 21203, 10, -4 }, { -29732, 10, -4 }, { -38063, 10, -4 }, { -35946, 10, -4 }, { 21267, 10, -4 }, { -9115, 10, -4 }, { -17775, 10, -4 }, { 619, 10, -4 }, { 1791, 10, -3 }, { -8973, 10, -4 }, { -3009, 10, -4 }, { 14421, 10, -4 }, { -4536, 10, -4 }, { 23066, 10, -4 }, { 4109, 10, -4 }, { -20836, 10, -4 }, { -11505, 10, -4 }, { 9825, 10, -4 }, { -7688, 10, -4 }, { 2715, 10, -3 }, { 13303, 10, -4 }, { 17981, 10, -4 }, { 467, 10, -4 }, { 15853, 10, -4 }, { -15266, 10, -4 }, { -16644, 10, -4 }, { 33836, 10, -4 }, { -32, 10, -4 }, { -22873, 10, -4 }, { -9761, 10, -4 }, { 13644, 10, -4 }, { -17688, 10, -4 }, { 22477, 10, -4 }, { 36255, 10, -4 }, { 29945, 10, -4 }, { 27973, 10, -4 }, { -3801, 10, -4 }, { 2353, 10, -3 }, { 13725, 10, -4 }, { 7119, 10, -4 } }, z { { -921, 10, -3 }, { 2104, 10, -4 }, { -9282, 10, -4 }, { 15122, 10, -4 }, { -208, 10, -4 }, { -18053, 10, -4 }, { 3693, 10, -4 }, { -3414, 10, -4 }, { 3212, 10, -4 }, { -6848, 10, -4 }, { 4973, 10, -4 }, { -4192, 10, -4 }, { 68, 10, -3 }, { -881, 10, -4 }, { 3993, 10, -4 }, { -1979, 10, -4 }, { 6772, 10, -4 }, { 10434, 10, -4 }, { -2225, 10, -4 }, { 6759, 10, -4 }, { 1495, 10, -4 }, { 8695, 10, -4 }, { -3964, 10, -4 }, { -7674, 10, -4 }, { 1296, 10, -4 }, { 13015, 10, -4 }, { -1456, 10, -4 }, { 7175, 10, -4 }, { -11402, 10, -4 }, { 15955, 10, -4 }, { 16052, 10, -4 }, { -6479, 10, -4 }, { 4972, 10, -4 }, { 679, 10, -4 }, { 17321, 10, -4 }, { 12964, 10, -4 }, { -9633, 10, -4 }, { -8043, 10, -4 }, { -18025, 10, -4 }, { -2694, 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 "0396865700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690828, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35541, 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 { "10493431 412 18408603673457964837", "11720765 8 17488183669959555670", "12166972 35 12031779279784850641", "12390115 104 18342184375084111083", "12760667 363 9799696999546113029", "12788726 201 18047174530300497243", "13402501 40 18412545418459662472", "13885169 86 18335991946934922980", "13944108 23 17837775529992622857", "14251757 5 18340771554388255072", "14251764 75 18409451383853780456", "14257110 125 18410009935802524597", "14341114 328 17822006502014945281", "1454969 45 18342731941340689951", "14790565 3 18410577283850598817", "14840074 17 17603309284153935356", "14849402 71 18118685413904023042", "15183329 4 16702028560451827056", "15198563 99 17984692583830438519", "15575132 122 18113331986040155605", "16126227 98 18339084894644885392", "18608769 82 18267869556736737251", "18785283 64 18120931715911707650", "21033648 29 18342731953286647352", "21365058 113 17194333569166062271", "21756936 100 18340761641403028918", "23227448 37 18342172306268350335", "23559900 14 17762333618580769431", "23845131 108 18260266313935864843", "2637199 183 18410572851454600306", "270888 7 18411136922236126193", "3411729 13 18197782099000223817", "3610482 184 18115598187711971620", "444735 79 18116448097252556931", "469060 322 15936960972069992171", "5252454 2 18339066134105884408", "59755656 520 18259981596163483898", "633830 44 18342449297209786767", "6442390 28 18335423447904678947", "6700243 42 17405188434822682686", "7288768 16 18186518821453476083", "7808743 9 18409726304910480514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47117, 10, -2 }, { 1483, 10, -2 }, { 388, 10, -2 }, { 106, 10, -2 }, { 746, 10, -2 }, { 296, 10, -2 }, { 7, 10, -2 }, { -1579, 10, -2 }, { -34, 10, -2 }, { -111, 10, -2 }, { -3, 10, -1 }, { 5, 10, -2 }, { 22, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 975688, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2702, 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, 134, 110, 6, 66, 93, 49, 73, 127, 142, 101, 69, 62, 104, 75, 77, 61, 113, 29, 138, 116, 95, 129, 82, 91, 143, 96, 98, 38, 35, 128, 28, 70, 39, 136, 112, 139, 121, 63, 89, 8, 34, 122, 5, 123, 84, 124, 114, 24, 109, 65, 36, 76, 52, 137, 33, 48, 44, 87, 68, 97, 60, 80, 59, 27, 55, 53, 111, 64, 37, 140, 78, 23, 126, 51, 74, 92, 118, 100, 130, 88, 25, 79, 71, 45, 108, 13, 103, 57, 106, 119, 86, 72, 3, 40, 105, 41, 58, 107, 30, 85, 9, 94, 22, 131, 135, 31, 99, 117, 11, 56, 54, 47, 26, 141, 115, 132, 120, 10, 83, 67, 81, 12, 4, 102, 42, 32, 15, 125, 90, 50, 133, 20, 16, 144, 46, 14, 7, 21, 43, 19, 17, 2, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.72", "11 0.03", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.17", "17 -0.18", "18 -0.15", "19 -0.15", "2 1.45", "20 0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.15", "26 0.42", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "4 -0.65", "5 -0.36", "6 -0.57", "7 -0.79", "8 0.09", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 11 18 19 21 22 23 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }