PC-Compounds ::= { { id { id cid 46943177 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 10, 13, 14, 21, 25, 22, 25, 26, 14, 19, 32, 13, 18, 24, 26, 43, 10, 11, 28, 29, 14, 30, 12, 13, 15, 16, 17, 20, 18, 31, 21, 33, 36, 24, 34, 35, 23, 37, 22, 23, 38, 39, 40, 41, 42, 27, 44, 45, 46 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 14, below 30, 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 }, conformers { { x { { 31901, 10, -4 }, { 40315, 10, -4 }, { -36834, 10, -4 }, { -50167, 10, -4 }, { 991, 10, -4 }, { 3105, 10, -3 }, { 21205, 10, -4 }, { 13492, 10, -4 }, { 12174, 10, -4 }, { 27486, 10, -4 }, { 9115, 10, -4 }, { -2888, 10, -4 }, { 20533, 10, -4 }, { 33606, 10, -4 }, { -15261, 10, -4 }, { -2811, 10, -4 }, { -1938, 10, -3 }, { 9319, 10, -4 }, { 36002, 10, -4 }, { -23042, 10, -4 }, { -31257, 10, -4 }, { -38872, 10, -4 }, { -3503, 10, -3 }, { 26319, 10, -4 }, { -48811, 10, -4 }, { 1614, 10, -4 }, { -10768, 10, -4 }, { 8106, 10, -4 }, { 8313, 10, -4 }, { 31566, 10, -4 }, { -11914, 10, -4 }, { 25474, 10, -4 }, { -13543, 10, -4 }, { 45692, 10, -4 }, { 37574, 10, -4 }, { 9726, 10, -4 }, { -19824, 10, -4 }, { -41057, 10, -4 }, { 3028, 10, -3 }, { 25139, 10, -4 }, { -48671, 10, -4 }, { -57499, 10, -4 }, { 13166, 10, -4 }, { -8877, 10, -4 }, { -19107, 10, -4 }, { -13261, 10, -4 } }, y { { -19278, 10, -4 }, { 2122, 10, -4 }, { 12937, 10, -4 }, { 5911, 10, -4 }, { 23518, 10, -4 }, { 1664, 10, -3 }, { -35001, 10, -4 }, { 37545, 10, -4 }, { -639, 10, -3 }, { -7064, 10, -4 }, { -17253, 10, -4 }, { -2128, 10, -3 }, { -24301, 10, -4 }, { 4066, 10, -4 }, { -14421, 10, -4 }, { -32303, 10, -4 }, { -3777, 10, -4 }, { -38731, 10, -4 }, { 2886, 10, -3 }, { -18522, 10, -4 }, { 2465, 10, -4 }, { -1547, 10, -4 }, { -12026, 10, -4 }, { 34626, 10, -4 }, { 15069, 10, -4 }, { 31726, 10, -4 }, { 3641, 10, -3 }, { 325, 10, -3 }, { -8904, 10, -4 }, { -6697, 10, -4 }, { -35971, 10, -4 }, { 17433, 10, -4 }, { -495, 10, -4 }, { 26923, 10, -4 }, { 35937, 10, -4 }, { -47357, 10, -4 }, { -26808, 10, -4 }, { -15156, 10, -4 }, { 44051, 10, -4 }, { 2774, 10, -3 }, { 25305, 10, -4 }, { 13938, 10, -4 }, { 4445, 10, -3 }, { 45937, 10, -4 }, { 37674, 10, -4 }, { 28807, 10, -4 } }, z { { -5988, 10, -4 }, { 5846, 10, -4 }, { 11091, 10, -4 }, { -7713, 10, -4 }, { 14223, 10, -4 }, { -9611, 10, -4 }, { 8267, 10, -4 }, { 697, 10, -4 }, { -12439, 10, -4 }, { -12303, 10, -4 }, { -2927, 10, -4 }, { 2541, 10, -4 }, { 18, 10, -3 }, { -4343, 10, -4 }, { -415, 10, -4 }, { 11073, 10, -4 }, { 7642, 10, -4 }, { 13578, 10, -4 }, { -369, 10, -3 }, { -11384, 10, -4 }, { 4425, 10, -4 }, { -6312, 10, -4 }, { -14425, 10, -4 }, { 6503, 10, -4 }, { 3343, 10, -4 }, { 5011, 10, -4 }, { -2871, 10, -4 }, { -9274, 10, -4 }, { -22375, 10, -4 }, { -22473, 10, -4 }, { 15723, 10, -4 }, { -18065, 10, -4 }, { 16179, 10, -4 }, { 103, 10, -3 }, { -11903, 10, -4 }, { 20153, 10, -4 }, { -17658, 10, -4 }, { -22874, 10, -4 }, { 10424, 10, -4 }, { 14937, 10, -4 }, { -576, 10, -4 }, { 9928, 10, -4 }, { -6744, 10, -4 }, { -7882, 10, -4 }, { 4082, 10, -4 }, { -10316, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4BC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 651336, 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 { 51018, 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 { "10675989 125 18412545405522740921", "10721379 63 17333589203883627357", "1100329 8 18410013234717423994", "11221954 11 18053674847591063614", "11370993 70 17908981350527198852", "12633257 1 18261377997399937992", "12769317 202 18336252496809160877", "13122387 1 16825878357532026584", "13140716 1 18334018319436727538", "13583140 156 18262248733474272859", "13590594 115 17906177252585013042", "14117953 113 16756069265153098693", "14466204 15 18337659885126209528", "14848178 96 18336827584271699316", "15475509 84 17468755191225629579", "17093844 170 18341045311193047592", "19930381 70 18409166645055027641", "20764821 26 18193280908263944033", "21344244 78 17902492810468526867", "21860390 5 18271814514431287190", "22122407 14 18051151211351501937", "22907989 373 17037540431894778597", "23227448 37 18270966859759724551", "23559900 14 17202200716169549518", "25265897 201 17486808356463334765", "3886686 26 17829296389283962890", "392239 28 18193285319617720779", "437795 70 17914080624117479862", "474 4 18408882953469322111", "6328613 192 18118406374985990020", "7164475 11 17763461712488029971", "7471813 234 18049986819161586447", "84936 182 18410289250294926726", "9981440 41 18123743429500569426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51136, 10, -2 }, { 778, 10, -2 }, { 554, 10, -2 }, { 125, 10, -2 }, { 495, 10, -2 }, { 138, 10, -2 }, { 4, 10, -2 }, { 392, 10, -2 }, { 146, 10, -2 }, { -366, 10, -2 }, { -191, 10, -2 }, { 2, 10, -1 }, { -42, 10, -2 }, { -52, 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 { 1120959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 116, 152, 95, 174, 139, 130, 28, 97, 71, 136, 156, 94, 62, 48, 187, 115, 44, 9, 75, 165, 49, 41, 123, 143, 96, 54, 137, 31, 172, 32, 163, 77, 2, 46, 60, 145, 110, 132, 160, 29, 80, 168, 138, 99, 81, 120, 25, 27, 93, 84, 159, 133, 52, 26, 124, 180, 17, 19, 181, 79, 35, 38, 150, 70, 61, 101, 68, 142, 161, 87, 37, 176, 151, 178, 78, 18, 155, 65, 103, 88, 12, 67, 157, 129, 3, 128, 24, 15, 118, 73, 141, 122, 175, 121, 107, 4, 131, 76, 182, 100, 6, 167, 58, 125, 166, 102, 45, 108, 153, 173, 10, 11, 5, 56, 171, 177, 64, 66, 144, 135, 82, 179, 21, 146, 114, 92, 154, 34, 126, 59, 105, 117, 169, 119, 183, 20, 147, 16, 39, 7, 186, 74, 83, 53, 91, 113, 170, 42, 98, 55, 164, 134, 158, 106, 36, 111, 69, 33, 188, 109, 148, 8, 51, 57, 47, 30, 189, 112, 149, 184, 22, 72, 140, 185, 90, 23, 50, 85, 40, 13, 162, 86, 127, 63, 104, 14, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.34", "11 -0.14", "13 0.39", "14 0.57", "16 -0.15", "17 -0.15", "18 0.16", "19 0.3", "2 -0.57", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.3", "25 0.56", "26 0.57", "27 0.06", "3 -0.36", "31 0.15", "32 0.37", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "43 0.37", "5 -0.57", "6 -0.73", "7 -0.62", "8 -0.73", "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 { 82, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 1 9 10 11 13 rings", "5 3 4 21 22 25 rings", "6 15 17 20 21 22 23 rings", "6 7 11 12 13 16 18 rings" } } }, count { heavy-atom 27, 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 4 } } }