PC-Compounds ::= { { id { id cid 46367582 }, 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 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 11, 19, 20, 8, 10, 11, 9, 13, 14, 20, 41, 19, 28, 53, 13, 15, 11, 12, 19, 35, 36, 14, 18, 17, 21, 22, 37, 20, 26, 27, 38, 23, 39, 24, 40, 25, 42, 23, 43, 44, 25, 45, 46, 47, 48, 49, 50, 51, 52, 29, 31, 30, 54, 32, 34, 33, 55, 33, 56, 57, 58, 59, 60 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 56, 10, -2 }, { -27258, 10, -4 }, { 67425, 10, -4 }, { -5153, 10, -4 }, { 1792, 10, -3 }, { 44314, 10, -4 }, { -40738, 10, -4 }, { -4054, 10, -4 }, { 16992, 10, -4 }, { -17063, 10, -4 }, { 5182, 10, -4 }, { 27939, 10, -4 }, { 7595, 10, -4 }, { 41051, 10, -4 }, { -14109, 10, -4 }, { 56218, 10, -4 }, { 9058, 10, -4 }, { 24911, 10, -4 }, { -28762, 10, -4 }, { 56868, 10, -4 }, { 51137, 10, -4 }, { -12549, 10, -4 }, { -956, 10, -4 }, { 34996, 10, -4 }, { 48109, 10, -4 }, { 5828, 10, -3 }, { 66584, 10, -4 }, { -53808, 10, -4 }, { -64777, 10, -4 }, { -77659, 10, -4 }, { -55721, 10, -4 }, { -79574, 10, -4 }, { -68604, 10, -4 }, { -89394, 10, -4 }, { -19113, 10, -4 }, { -15377, 10, -4 }, { -23319, 10, -4 }, { 46303, 10, -4 }, { 18076, 10, -4 }, { 14755, 10, -4 }, { 3658, 10, -3 }, { 61524, 10, -4 }, { -20393, 10, -4 }, { 287, 10, -4 }, { 32642, 10, -4 }, { 55953, 10, -4 }, { 50664, 10, -4 }, { 68063, 10, -4 }, { 57633, 10, -4 }, { 76795, 10, -4 }, { 65604, 10, -4 }, { 65298, 10, -4 }, { -4027, 10, -3 }, { -63298, 10, -4 }, { -47743, 10, -4 }, { -89558, 10, -4 }, { -70105, 10, -4 }, { -9133, 10, -3 }, { -87643, 10, -4 }, { -98388, 10, -4 } }, y { { 1841, 10, -3 }, { 11957, 10, -4 }, { 962, 10, -4 }, { -801, 10, -4 }, { -4935, 10, -4 }, { -38, 10, -3 }, { 1009, 10, -4 }, { -12528, 10, -4 }, { 5865, 10, -4 }, { 1303, 10, -4 }, { 8519, 10, -4 }, { 15804, 10, -4 }, { -14358, 10, -4 }, { 12484, 10, -4 }, { -2232, 10, -3 }, { -20028, 10, -4 }, { -25902, 10, -4 }, { 28715, 10, -4 }, { 5501, 10, -4 }, { -5302, 10, -4 }, { 22076, 10, -4 }, { -33772, 10, -4 }, { -35575, 10, -4 }, { 38308, 10, -4 }, { 34988, 10, -4 }, { -29021, 10, -4 }, { -23184, 10, -4 }, { 2873, 10, -4 }, { -2345, 10, -4 }, { -503, 10, -4 }, { 9932, 10, -4 }, { 6556, 10, -4 }, { 11773, 10, -4 }, { -6082, 10, -4 }, { -7694, 10, -4 }, { 9426, 10, -4 }, { -21463, 10, -4 }, { -22055, 10, -4 }, { -27387, 10, -4 }, { 31442, 10, -4 }, { -6969, 10, -4 }, { 20368, 10, -4 }, { -41282, 10, -4 }, { -44474, 10, -4 }, { 48357, 10, -4 }, { 42468, 10, -4 }, { -27052, 10, -4 }, { -27269, 10, -4 }, { -39591, 10, -4 }, { -21799, 10, -4 }, { -33535, 10, -4 }, { -16597, 10, -4 }, { -4207, 10, -4 }, { -7868, 10, -4 }, { 14259, 10, -4 }, { 8042, 10, -4 }, { 17263, 10, -4 }, { -16346, 10, -4 }, { -6108, 10, -4 }, { -86, 10, -4 } }, z { { 12802, 10, -4 }, { -5763, 10, -4 }, { 742, 10, -3 }, { 5117, 10, -4 }, { -10599, 10, -4 }, { 34, 10, -2 }, { 10059, 10, -4 }, { -2846, 10, -4 }, { -3522, 10, -4 }, { 1327, 10, -3 }, { 5581, 10, -4 }, { -4388, 10, -4 }, { -10379, 10, -4 }, { -985, 10, -4 }, { -3296, 10, -4 }, { 11438, 10, -4 }, { -18203, 10, -4 }, { -871, 10, -3 }, { 4559, 10, -4 }, { 7268, 10, -4 }, { -1904, 10, -4 }, { -11126, 10, -4 }, { -18576, 10, -4 }, { -9629, 10, -4 }, { -6226, 10, -4 }, { -737, 10, -4 }, { 22201, 10, -4 }, { 4964, 10, -4 }, { 11819, 10, -4 }, { 6798, 10, -4 }, { -6914, 10, -4 }, { -508, 10, -3 }, { -11935, 10, -4 }, { 14121, 10, -4 }, { 19168, 10, -4 }, { 20433, 10, -4 }, { 2374, 10, -4 }, { 15677, 10, -4 }, { -24102, 10, -4 }, { -11465, 10, -4 }, { 3806, 10, -4 }, { 513, 10, -4 }, { -11375, 10, -4 }, { -24673, 10, -4 }, { -13009, 10, -4 }, { -6952, 10, -4 }, { -8361, 10, -4 }, { -5349, 10, -4 }, { 2042, 10, -4 }, { 1848, 10, -3 }, { 25637, 10, -4 }, { 30858, 10, -4 }, { 18785, 10, -4 }, { 21072, 10, -4 }, { -12782, 10, -4 }, { -9106, 10, -4 }, { -21187, 10, -4 }, { 10849, 10, -4 }, { 24933, 10, -4 }, { 12351, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3835E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1119646, 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 { 55851, 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 { "11135926 11 18060134315934196295", "11186622 174 18333447629957097832", "11719270 70 18201720630833367927", "11991303 11 18339924947741473919", "12107183 9 18410568483921149082", "12128747 34 17096079178128849193", "12422481 6 18261391178348660127", "13383668 362 18268134534996953962", "13540713 5 18196924694568205958", "13692114 37 17346023567644335559", "13911987 19 18128832991595409897", "14117953 113 18343869901114468124", "15131766 46 17535479441427370612", "15475509 8 13984667997152677178", "15849732 13 18410288086680523322", "16728300 4 17971457512942011146", "19301679 30 17972869269225255314", "19315958 150 18131061642141615890", "19319366 153 18060701676418292695", "20511986 3 18198617925390109032", "20554085 129 17060336318821789282", "21781055 127 17345493543183790562", "21792938 169 18343577418348464311", "22149856 69 17345495742502906755", "22223350 30 17986378095719793387", "23569917 315 18131641066593416863", "249057 3 18412546544131315356", "3044373 193 18187090576005340828", "3178227 256 18411984646165209387", "4340502 62 18131355206770574735", "6058803 2 17979623856626984366", "6086070 43 17417249977766461674", "6371009 1 18201438060502898945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 2157, 10, -2 }, { 401, 10, -2 }, { 155, 10, -2 }, { 3295, 10, -2 }, { 18, 10, -2 }, { 1, 10, -1 }, { -152, 10, -2 }, { 845, 10, -2 }, { -762, 10, -2 }, { -199, 10, -2 }, { -17, 10, -2 }, { 96, 10, -2 }, { -171, 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 { 1437119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 359, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 4, 169, 200, 193, 208, 170, 189, 149, 134, 183, 68, 79, 135, 70, 198, 25, 61, 187, 30, 196, 166, 131, 80, 98, 43, 148, 144, 197, 194, 96, 186, 191, 123, 161, 129, 142, 6, 160, 102, 152, 150, 180, 162, 175, 171, 94, 125, 67, 147, 48, 35, 55, 26, 75, 101, 178, 37, 155, 124, 202, 14, 23, 40, 188, 89, 117, 184, 13, 9, 85, 109, 91, 139, 110, 27, 174, 127, 165, 86, 71, 31, 177, 206, 201, 182, 154, 179, 163, 122, 107, 138, 111, 204, 19, 112, 167, 192, 113, 33, 116, 140, 137, 63, 52, 59, 121, 39, 119, 38, 172, 84, 34, 8, 190, 7, 133, 146, 164, 77, 207, 132, 108, 32, 209, 54, 87, 173, 185, 24, 156, 205, 69, 72, 176, 12, 2, 90, 76, 62, 74, 136, 168, 49, 3, 157, 60, 118, 15, 151, 93, 106, 88, 65, 81, 203, 95, 128, 92, 73, 41, 36, 159, 100, 58, 115, 22, 21, 105, 51, 83, 99, 181, 141, 145, 42, 5, 82, 11, 126, 57, 78, 199, 143, 97, 104, 56, 28, 120, 64, 45, 195, 50, 44, 18, 158, 153, 16, 17, 47, 20, 46, 29, 66, 103, 53, 114, 10 } } } } }, 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 -0.57", "10 0.36", "11 0.63", "12 0.09", "13 0.18", "14 0.12", "15 -0.15", "16 0.06", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.14", "37 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.63", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 16 26 27 hydrophobe", "6 12 14 18 21 24 25 rings", "6 28 29 30 31 32 33 rings", "6 4 5 8 9 11 13 rings", "6 8 13 15 17 22 23 rings" } } }, count { heavy-atom 34, 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 10 } } }