PC-Compounds ::= { { id { id cid 60226297 }, 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 }, element { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 33, 33, 33 }, aid2 { 18, 31, 19, 32, 33, 32, 11, 13, 36, 19, 25, 44, 29, 32, 51, 10, 11, 12, 13, 16, 15, 14, 34, 35, 17, 19, 37, 38, 21, 22, 18, 39, 20, 40, 20, 41, 23, 42, 24, 43, 26, 45, 26, 46, 27, 28, 47, 29, 48, 30, 49, 31, 31, 50, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 13686, 10, -4 }, { -44066, 10, -4 }, { 143, 10, -2 }, { -56841, 10, -4 }, { -36716, 10, -4 }, { 16815, 10, -4 }, { 322, 10, -4 }, { -43467, 10, -4 }, { 25192, 10, -4 }, { 20322, 10, -4 }, { 22893, 10, -4 }, { 31572, 10, -4 }, { 15122, 10, -4 }, { 21736, 10, -4 }, { 25875, 10, -4 }, { 1984, 10, -3 }, { 9443, 10, -4 }, { 14187, 10, -4 }, { 11714, 10, -4 }, { 9075, 10, -4 }, { 39066, 10, -4 }, { 15564, 10, -4 }, { 41948, 10, -4 }, { 18443, 10, -4 }, { -11015, 10, -4 }, { 31636, 10, -4 }, { -21655, 10, -4 }, { -11554, 10, -4 }, { -32835, 10, -4 }, { -22735, 10, -4 }, { -33376, 10, -4 }, { -44791, 10, -4 }, { -59703, 10, -4 }, { 38852, 10, -4 }, { 37385, 10, -4 }, { 13972, 10, -4 }, { 27258, 10, -4 }, { 16442, 10, -4 }, { 23781, 10, -4 }, { 5456, 10, -4 }, { 4727, 10, -4 }, { 47262, 10, -4 }, { 5221, 10, -4 }, { -141, 10, -4 }, { 52221, 10, -4 }, { 10413, 10, -4 }, { 33878, 10, -4 }, { -20646, 10, -4 }, { -3725, 10, -4 }, { -23168, 10, -4 }, { -51288, 10, -4 }, { -52258, 10, -4 }, { -59964, 10, -4 }, { -69541, 10, -4 } }, y { { 55863, 10, -4 }, { -32292, 10, -4 }, { -22466, 10, -4 }, { 11927, 10, -4 }, { 17818, 10, -4 }, { 9565, 10, -4 }, { -5136, 10, -4 }, { -4581, 10, -4 }, { 8291, 10, -4 }, { 21511, 10, -4 }, { 1185, 10, -4 }, { 3166, 10, -4 }, { 22044, 10, -4 }, { 125, 10, -4 }, { -12551, 10, -4 }, { 33111, 10, -4 }, { 33644, 10, -4 }, { 44787, 10, -4 }, { -1059, 10, -3 }, { 45026, 10, -4 }, { -17076, 10, -4 }, { -21295, 10, -4 }, { -30348, 10, -4 }, { -34565, 10, -4 }, { -12034, 10, -4 }, { -39091, 10, -4 }, { -4919, 10, -4 }, { -25954, 10, -4 }, { -11723, 10, -4 }, { -32759, 10, -4 }, { -25642, 10, -4 }, { 919, 10, -3 }, { 25768, 10, -4 }, { 10553, 10, -4 }, { -5892, 10, -4 }, { 7027, 10, -4 }, { -3476, 10, -4 }, { 9207, 10, -4 }, { 33103, 10, -4 }, { 33839, 10, -4 }, { 54203, 10, -4 }, { -10398, 10, -4 }, { -17954, 10, -4 }, { 4994, 10, -4 }, { -33868, 10, -4 }, { -41373, 10, -4 }, { -49423, 10, -4 }, { 5846, 10, -4 }, { -32144, 10, -4 }, { -43598, 10, -4 }, { -1018, 10, -3 }, { 30086, 10, -4 }, { 31222, 10, -4 }, { 26453, 10, -4 } }, z { { -1171, 10, -3 }, { 1681, 10, -4 }, { -24999, 10, -4 }, { 10821, 10, -4 }, { 1698, 10, -4 }, { 17061, 10, -4 }, { -17466, 10, -4 }, { 3331, 10, -4 }, { -3457, 10, -4 }, { -1451, 10, -4 }, { 8099, 10, -4 }, { -15775, 10, -4 }, { 11499, 10, -4 }, { -27253, 10, -4 }, { 11401, 10, -4 }, { -9436, 10, -4 }, { 16885, 10, -4 }, { -418, 10, -3 }, { -2325, 10, -3 }, { 878, 10, -3 }, { 11159, 10, -4 }, { 14834, 10, -4 }, { 14349, 10, -4 }, { 18024, 10, -4 }, { -12573, 10, -4 }, { 17781, 10, -4 }, { -703, 10, -3 }, { -13291, 10, -4 }, { -2206, 10, -4 }, { -8467, 10, -4 }, { -2925, 10, -4 }, { 4919, 10, -4 }, { 13148, 10, -4 }, { -1937, 10, -3 }, { -13767, 10, -4 }, { 26425, 10, -4 }, { -36012, 10, -4 }, { -30361, 10, -4 }, { -19557, 10, -4 }, { 26972, 10, -4 }, { 12658, 10, -4 }, { 8614, 10, -4 }, { 15089, 10, -4 }, { -16633, 10, -4 }, { 14182, 10, -4 }, { 20692, 10, -4 }, { 20267, 10, -4 }, { -6738, 10, -4 }, { -17439, 10, -4 }, { -9017, 10, -4 }, { 6645, 10, -4 }, { 19904, 10, -4 }, { 3667, 10, -4 }, { 17865, 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 "0396FAF900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803322, 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 { 50839, 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 { "12107698 1 18055634177153712878", "12156800 1 15453179394996211993", "12633257 1 18342171121015593031", "13583140 156 18191286347137755559", "13726171 33 17987257666293832488", "13965767 371 17845630596090895992", "15210252 30 18198649686019408436", "16114785 44 17189761877110894970", "17921350 177 18412830170448739493", "17974551 9 18333168367052361131", "20764821 26 17836662820563322885", "21033648 29 16988838346074383055", "21756936 100 16752390917758799964", "23559900 14 17988375840029094415", "3052486 1 17838628751131256196", "392239 28 17686618352356286739", "550186 83 18268161859104162624", "6086070 43 18339068329462031223", "7097593 13 18338219535891028867", "8509985 295 18268427941118537735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63203, 10, -2 }, { 878, 10, -2 }, { 674, 10, -2 }, { 231, 10, -2 }, { 1517, 10, -2 }, { 641, 10, -2 }, { 96, 10, -2 }, { -255, 10, -2 }, { -442, 10, -2 }, { -245, 10, -2 }, { -111, 10, -2 }, { -179, 10, -2 }, { -74, 10, -2 }, { -32, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1387404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 114, 221, 103, 187, 189, 42, 50, 196, 148, 134, 26, 98, 169, 86, 80, 47, 131, 128, 162, 115, 220, 68, 218, 59, 54, 174, 145, 101, 193, 215, 195, 78, 123, 159, 133, 225, 100, 216, 199, 156, 96, 37, 213, 202, 203, 14, 120, 129, 92, 11, 126, 84, 93, 91, 27, 192, 185, 212, 219, 157, 109, 228, 4, 75, 181, 46, 63, 117, 233, 142, 125, 186, 138, 62, 61, 200, 6, 121, 230, 90, 21, 152, 105, 166, 136, 32, 232, 19, 234, 15, 194, 58, 64, 116, 16, 130, 29, 205, 211, 72, 3, 35, 119, 217, 45, 177, 110, 224, 111, 210, 227, 1, 87, 155, 102, 176, 79, 56, 25, 38, 122, 229, 66, 235, 30, 31, 8, 183, 154, 18, 107, 188, 104, 153, 5, 33, 214, 179, 135, 197, 206, 65, 118, 124, 85, 223, 158, 171, 149, 89, 23, 13, 7, 49, 146, 97, 167, 137, 83, 172, 82, 143, 108, 51, 70, 198, 132, 10, 41, 161, 127, 144, 34, 209, 182, 231, 39, 160, 88, 173, 236, 67, 74, 191, 77, 17, 22, 76, 140, 28, 20, 180, 184, 201, 12, 81, 208, 165, 48, 40, 94, 73, 164, 106, 151, 36, 226, 147, 95, 112, 53, 222, 44, 150, 163, 204, 55, 52, 71, 170, 99, 175, 43, 9, 57, 190, 113, 69, 24, 60, 141, 207, 168, 178, 139 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.19", "11 -0.2", "12 0.18", "13 -0.15", "14 0.06", "15 0.05", "16 -0.15", "17 -0.15", "18 0.19", "19 0.57", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 0.19", "32 0.78", "33 0.28", "36 0.27", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "6 0.03", "7 -0.55", "8 -0.55", "9 -0.18" } }, { 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 { 9, 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 { "10", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 donor", "5 6 9 10 11 13 rings", "6 10 13 16 17 18 20 rings", "6 15 21 22 23 24 26 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 6 } } }