PC-Compounds ::= { { id { id cid 60079258 }, 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 }, element { o, o, o, o, n, n, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 14, 11, 39, 12, 40, 15, 44, 13, 17, 18, 18, 19, 17, 24, 21, 22, 45, 21, 24, 27, 28, 52, 12, 13, 16, 14, 33, 34, 15, 35, 36, 37, 20, 38, 19, 41, 21, 42, 43, 23, 46, 47, 25, 48, 49, 50, 26, 28, 27, 29, 30, 51, 31, 53, 32, 54, 32, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 15, below 35, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -45261, 10, -4 }, { -5279, 10, -3 }, { -56672, 10, -4 }, { -60687, 10, -4 }, { -23219, 10, -4 }, { -2121, 10, -4 }, { -21117, 10, -4 }, { 19446, 10, -4 }, { 1838, 10, -4 }, { 43492, 10, -4 }, { -42078, 10, -4 }, { -47259, 10, -4 }, { -37972, 10, -4 }, { -53662, 10, -4 }, { -54706, 10, -4 }, { -31494, 10, -4 }, { -16325, 10, -4 }, { -1426, 10, -3 }, { -3266, 10, -4 }, { -29473, 10, -4 }, { 598, 10, -3 }, { 29381, 10, -4 }, { 34814, 10, -4 }, { -1126, 10, -3 }, { 40853, 10, -4 }, { 53734, 10, -4 }, { 55138, 10, -4 }, { 34799, 10, -4 }, { 64367, 10, -4 }, { 6669, 10, -3 }, { 75983, 10, -4 }, { 77105, 10, -4 }, { -39005, 10, -4 }, { -40854, 10, -4 }, { -6364, 10, -3 }, { -44882, 10, -4 }, { -60907, 10, -4 }, { -24733, 10, -4 }, { -59494, 10, -4 }, { -52279, 10, -4 }, { -17146, 10, -4 }, { -21433, 10, -4 }, { -35506, 10, -4 }, { -61291, 10, -4 }, { 2217, 10, -3 }, { 25471, 10, -4 }, { 37573, 10, -4 }, { 26842, 10, -4 }, { 42437, 10, -4 }, { -14225, 10, -4 }, { 25088, 10, -4 }, { 41635, 10, -4 }, { 63657, 10, -4 }, { 67573, 10, -4 }, { 84217, 10, -4 }, { 86218, 10, -4 } }, y { { 5991, 10, -4 }, { -24223, 10, -4 }, { -11993, 10, -4 }, { 27442, 10, -4 }, { -323, 10, -3 }, { -4727, 10, -4 }, { 15308, 10, -4 }, { 14005, 10, -4 }, { 23544, 10, -4 }, { -17712, 10, -4 }, { -15918, 10, -4 }, { -6212, 10, -4 }, { -6381, 10, -4 }, { 4665, 10, -4 }, { 18032, 10, -4 }, { -25151, 10, -4 }, { 6529, 10, -4 }, { -9719, 10, -4 }, { 5434, 10, -4 }, { -37527, 10, -4 }, { 14392, 10, -4 }, { 22982, 10, -4 }, { 18068, 10, -4 }, { 23435, 10, -4 }, { 4257, 10, -4 }, { 907, 10, -4 }, { -12934, 10, -4 }, { -7398, 10, -4 }, { 8344, 10, -4 }, { -19736, 10, -4 }, { 1675, 10, -4 }, { -1215, 10, -3 }, { -205, 10, -3 }, { -1025, 10, -3 }, { 1737, 10, -4 }, { 21903, 10, -4 }, { 17182, 10, -4 }, { -21418, 10, -4 }, { -18604, 10, -4 }, { -1939, 10, -3 }, { -17963, 10, -4 }, { -43587, 10, -4 }, { -41892, 10, -4 }, { 35865, 10, -4 }, { 6883, 10, -4 }, { 33179, 10, -4 }, { 23542, 10, -4 }, { 18081, 10, -4 }, { 25095, 10, -4 }, { 30893, 10, -4 }, { -9293, 10, -4 }, { -27431, 10, -4 }, { 19127, 10, -4 }, { -30498, 10, -4 }, { 736, 10, -3 }, { -17127, 10, -4 } }, z { { -8869, 10, -4 }, { -4099, 10, -4 }, { 19985, 10, -4 }, { 1061, 10, -4 }, { -12181, 10, -4 }, { -19222, 10, -4 }, { 3374, 10, -4 }, { -8806, 10, -4 }, { 4294, 10, -4 }, { 10708, 10, -4 }, { 562, 10, -4 }, { 11144, 10, -4 }, { -10906, 10, -4 }, { 2688, 10, -4 }, { 9824, 10, -4 }, { 5684, 10, -4 }, { -5566, 10, -4 }, { -2026, 10, -3 }, { -10072, 10, -4 }, { 1039, 10, -4 }, { -4796, 10, -4 }, { -3703, 10, -4 }, { 9707, 10, -4 }, { 7763, 10, -4 }, { 8948, 10, -4 }, { 3915, 10, -4 }, { 5134, 10, -4 }, { 13048, 10, -4 }, { -1577, 10, -4 }, { 1119, 10, -4 }, { -5637, 10, -4 }, { -4301, 10, -4 }, { 17055, 10, -4 }, { -20759, 10, -4 }, { -817, 10, -4 }, { 1264, 10, -3 }, { 18803, 10, -4 }, { 1334, 10, -3 }, { -8329, 10, -4 }, { 24511, 10, -4 }, { -26634, 10, -4 }, { 5087, 10, -4 }, { -6837, 10, -4 }, { 5882, 10, -4 }, { -15488, 10, -4 }, { -2735, 10, -4 }, { -1097, 10, -3 }, { 17248, 10, -4 }, { 13291, 10, -4 }, { 1506, 10, -3 }, { 17408, 10, -4 }, { 12767, 10, -4 }, { -2687, 10, -4 }, { 2155, 10, -4 }, { -988, 10, -3 }, { -7519, 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 "0394BC9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759623, 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 { 102212, 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 { "11456790 92 17987813998873054953", "12107183 9 18409169874981580993", "12236239 1 18412262844177182500", "12422481 6 17989486307701438036", "12592606 108 18413103979183036079", "13690498 29 17967809415054898452", "13782708 43 16877929547819035600", "13911987 19 12252174191324094665", "13914758 101 12103846735679392156", "14341114 176 18410572894836419402", "14420673 8 18410857663473213134", "14767858 380 12324240585254224384", "14840074 17 17313380106786941979", "14856354 85 18409169939126496359", "15289351 153 9511468793508056716", "15352257 5 18334576850274866186", "15361156 5 17749395892103512356", "15537594 2 17458054954686524378", "15799311 1 18187940515973946982", "19304144 158 11097846419782289162", "23516275 137 17971491597507301282", "23522609 53 18116459027470013092", "23559900 14 18337382842144778848", "24771750 20 11748666026986980966", "2838139 119 12463573975833642483", "3117164 225 18341328972159873081", "44880168 125 16845287186847914742", "46194498 28 17095520734593323100", "474113 269 18197773518020284783", "5104073 3 17988083421148587761", "57724786 102 13901326214885721042", "6086070 43 16486674923143548553", "6371009 1 10735872876908821306", "7226269 152 18130506345282138001", "7237137 82 11169916091410840561", "999808 66 17749681756932666371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60518, 10, -2 }, { 1955, 10, -2 }, { 312, 10, -2 }, { 14, 10, -1 }, { 2083, 10, -2 }, { 89, 10, -2 }, { 18, 10, -2 }, { 526, 10, -2 }, { -298, 10, -2 }, { -286, 10, -2 }, { -52, 10, -2 }, { -87, 10, -2 }, { 23, 10, -2 }, { -4, 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 { 1332152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 173, 18, 31, 34, 155, 116, 3, 67, 106, 81, 102, 52, 76, 150, 120, 63, 118, 108, 134, 130, 51, 188, 186, 183, 113, 175, 38, 43, 170, 177, 39, 15, 142, 127, 82, 90, 45, 114, 98, 60, 7, 189, 107, 166, 88, 56, 145, 159, 33, 192, 160, 21, 176, 146, 152, 123, 48, 96, 17, 172, 111, 138, 125, 13, 191, 10, 75, 168, 74, 193, 72, 137, 135, 156, 178, 26, 49, 169, 57, 126, 94, 100, 32, 132, 50, 79, 95, 24, 190, 140, 78, 139, 115, 124, 20, 61, 25, 64, 92, 83, 66, 131, 29, 154, 5, 158, 86, 180, 121, 147, 122, 109, 47, 112, 179, 164, 35, 187, 46, 148, 182, 54, 163, 151, 103, 28, 104, 97, 77, 40, 165, 153, 85, 36, 9, 2, 59, 44, 99, 30, 144, 128, 37, 87, 105, 185, 22, 129, 42, 6, 8, 70, 89, 143, 23, 19, 65, 55, 133, 157, 84, 73, 184, 58, 27, 80, 101, 167, 62, 53, 12, 4, 11, 174, 110, 136, 41, 119, 161, 69, 141, 149, 16, 171, 162, 14, 91, 181, 93, 71, 117, 68 } } } } }, 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 -0.56", "10 0.03", "11 0.42", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 -0.29", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 -0.3", "21 0.41", "22 0.37", "23 0.18", "24 0.47", "25 -0.18", "27 -0.15", "28 -0.3", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "38 0.15", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 0.05", "50 0.15", "51 0.15", "52 0.27", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { "20", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 18 cation", "3 5 7 17 cation", "3 7 9 24 cation", "5 1 11 12 13 14 rings", "5 10 25 26 27 28 rings", "5 5 6 17 18 19 rings", "6 26 27 29 30 31 32 rings", "6 7 9 17 19 21 24 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }