PC-Compound ::= { id { id cid 56639557 }, 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 }, element { s, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 23, 15, 24, 7, 10, 13, 12, 15, 42, 19, 24, 49, 8, 12, 29, 9, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 43, 44, 45, 16, 17, 18, 19, 46, 21, 47, 20, 21, 48, 23, 24, 25, 26, 27, 50, 28, 51, 28, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 29, 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 }, conformers { { x { { 42551, 10, -4 }, { -19762, 10, -4 }, { 49215, 10, -4 }, { -58901, 10, -4 }, { -25072, 10, -4 }, { 29844, 10, -4 }, { -44286, 10, -4 }, { -40328, 10, -4 }, { -44937, 10, -4 }, { -63264, 10, -4 }, { -59835, 10, -4 }, { -39412, 10, -4 }, { -6322, 10, -3 }, { -78287, 10, -4 }, { -16056, 10, -4 }, { -1903, 10, -4 }, { 7541, 10, -4 }, { 2246, 10, -4 }, { 21242, 10, -4 }, { 25437, 10, -4 }, { 15843, 10, -4 }, { 47628, 10, -4 }, { 48277, 10, -4 }, { 42457, 10, -4 }, { 52565, 10, -4 }, { 5382, 10, -3 }, { 57985, 10, -4 }, { 58613, 10, -4 }, { -39064, 10, -4 }, { -44666, 10, -4 }, { -29455, 10, -4 }, { -42779, 10, -4 }, { -39369, 10, -4 }, { -7413, 10, -3 }, { -58771, 10, -4 }, { -62876, 10, -4 }, { -65479, 10, -4 }, { -43948, 10, -4 }, { -41739, 10, -4 }, { -60626, 10, -4 }, { -58422, 10, -4 }, { -21638, 10, -4 }, { -81957, 10, -4 }, { -83398, 10, -4 }, { -81372, 10, -4 }, { 4256, 10, -4 }, { -4676, 10, -4 }, { 18866, 10, -4 }, { 25877, 10, -4 }, { 52193, 10, -4 }, { 54469, 10, -4 }, { 61734, 10, -4 }, { 62856, 10, -4 } }, y { { -10981, 10, -4 }, { -20361, 10, -4 }, { -10168, 10, -4 }, { 3146, 10, -4 }, { -8501, 10, -4 }, { -12343, 10, -4 }, { 3381, 10, -4 }, { 16148, 10, -4 }, { 28769, 10, -4 }, { 15084, 10, -4 }, { 27978, 10, -4 }, { -8751, 10, -4 }, { -8866, 10, -4 }, { -9323, 10, -4 }, { -14396, 10, -4 }, { -13073, 10, -4 }, { -1336, 10, -3 }, { -11487, 10, -4 }, { -11794, 10, -4 }, { -10617, 10, -4 }, { -1039, 10, -3 }, { 3838, 10, -4 }, { 3133, 10, -4 }, { -7041, 10, -4 }, { 15189, 10, -4 }, { 13841, 10, -4 }, { 2581, 10, -3 }, { 25136, 10, -4 }, { 3473, 10, -4 }, { 15956, 10, -4 }, { 16782, 10, -4 }, { 37587, 10, -4 }, { 29915, 10, -4 }, { 15296, 10, -4 }, { 15282, 10, -4 }, { 36636, 10, -4 }, { 28448, 10, -4 }, { -8972, 10, -4 }, { -18204, 10, -4 }, { -17854, 10, -4 }, { -9672, 10, -4 }, { -3292, 10, -4 }, { -2597, 10, -4 }, { -7002, 10, -4 }, { -19421, 10, -4 }, { -14541, 10, -4 }, { -11557, 10, -4 }, { -9615, 10, -4 }, { -16925, 10, -4 }, { 15917, 10, -4 }, { 13532, 10, -4 }, { 34573, 10, -4 }, { 33372, 10, -4 } }, z { { -15655, 10, -4 }, { 8427, 10, -4 }, { 25727, 10, -4 }, { 1455, 10, -4 }, { -10779, 10, -4 }, { 13818, 10, -4 }, { -942, 10, -4 }, { -8632, 10, -4 }, { -1459, 10, -4 }, { 8913, 10, -4 }, { 149, 10, -3 }, { -8993, 10, -4 }, { 8662, 10, -4 }, { 10148, 10, -4 }, { -1841, 10, -4 }, { -4907, 10, -4 }, { 5348, 10, -4 }, { -18066, 10, -4 }, { 2634, 10, -4 }, { -10692, 10, -4 }, { -20957, 10, -4 }, { 7309, 10, -4 }, { -6622, 10, -4 }, { 15901, 10, -4 }, { 13942, 10, -4 }, { -13793, 10, -4 }, { 6719, 10, -4 }, { -7155, 10, -4 }, { 8736, 10, -4 }, { -1872, 10, -3 }, { -9859, 10, -4 }, { -7592, 10, -4 }, { 7921, 10, -4 }, { 10184, 10, -4 }, { 18932, 10, -4 }, { 7483, 10, -4 }, { -791, 10, -3 }, { -18967, 10, -4 }, { -4032, 10, -4 }, { 3003, 10, -4 }, { 18493, 10, -4 }, { -18775, 10, -4 }, { 1796, 10, -3 }, { 74, 10, -3 }, { 13096, 10, -4 }, { 15666, 10, -4 }, { -26432, 10, -4 }, { -31384, 10, -4 }, { 21997, 10, -4 }, { 24788, 10, -4 }, { -2465, 10, -3 }, { 11922, 10, -4 }, { -1282, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0360404500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806102, 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 { 45686, 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 { "10 15 18410576202061496739", "10554248 39 17059775503403428007", "11135609 201 18338512053207103754", "11796584 16 9223225222278022957", "11991303 11 17274821402221504063", "12422481 6 16660917768949144126", "12596602 18 17603580812202204681", "12661589 4 8862641500361409828", "12778500 126 18335134273000490466", "13782708 43 11674881100070299447", "14211702 104 8502364542768376445", "14347332 77 10951780667644910698", "14739800 52 18336254722050768824", "14848178 5 7997972388156046860", "14951699 99 18260835925056027060", "15183329 4 13254794625277468945", "15188451 53 7853588889462825764", "15238133 3 18342163471974199402", "15475509 35 11458421358417753948", "15510800 12 11819261244732010816", "16067690 210 18113613448200834865", "17857418 61 9439405735111373524", "19377110 9 17821730546298140855", "19958102 18 11023822826182365041", "20567600 234 17458062707133946884", "20567600 247 10015592709520796820", "20691028 202 17845095069878810289", "20775438 99 12103264029066560684", "21033648 29 17703501199171964446", "21302155 148 18412260610556902701", "21315764 119 10375878467770286049", "21641784 216 16199879379400600945", "22122407 14 18263364853498080576", "23559900 14 18200877254144658830", "249057 25 18196624424313532358", "25122255 55 8358254852350639349", "2748736 6 18270672078869270917", "2838139 119 18201990045499512140", "2916195 48 18412829071221863991", "29717793 49 12463575079914530754", "34797466 226 18060147543394211983", "3663271 9 17894911819723499955", "3680242 22 18114178601677680644", "439807 62 9151185246143377024", "44249763 50 17703215334184620574", "44317340 157 17561085778325253167", "5104073 3 17676200286583400994", "59682541 52 14836409094682787644", "8863177 126 11819285446492525272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 2044, 10, -2 }, { 28, 10, -1 }, { 18, 10, -1 }, { 2001, 10, -2 }, { 225, 10, -2 }, { -26, 10, -2 }, { 1198, 10, -2 }, { -52, 10, -1 }, { 48, 10, -2 }, { 17, 10, -2 }, { -244, 10, -2 }, { -57, 10, -2 }, { 45, 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 { 1175497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3082, 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 { 5, 226, 39, 48, 132, 231, 16, 107, 100, 105, 230, 232, 26, 166, 35, 215, 87, 214, 149, 13, 208, 9, 173, 137, 163, 162, 150, 156, 229, 71, 75, 50, 127, 78, 112, 70, 157, 40, 209, 147, 237, 152, 130, 21, 60, 183, 108, 27, 196, 56, 160, 17, 138, 53, 61, 211, 102, 63, 188, 44, 118, 204, 151, 164, 185, 219, 114, 141, 191, 187, 145, 234, 184, 82, 73, 169, 12, 115, 14, 192, 180, 165, 96, 210, 178, 101, 233, 125, 64, 227, 217, 92, 77, 99, 135, 47, 74, 109, 146, 174, 207, 79, 11, 33, 143, 46, 116, 36, 30, 119, 182, 212, 90, 49, 176, 55, 203, 19, 81, 206, 104, 134, 43, 68, 97, 189, 131, 193, 168, 1, 88, 216, 98, 139, 120, 18, 37, 140, 2, 45, 220, 80, 110, 181, 239, 103, 54, 179, 148, 41, 194, 20, 153, 201, 4, 121, 86, 158, 172, 235, 205, 197, 144, 8, 22, 67, 28, 126, 136, 93, 113, 170, 89, 124, 177, 85, 32, 167, 238, 236, 6, 57, 142, 186, 129, 51, 200, 72, 52, 91, 213, 25, 23, 58, 224, 42, 117, 7, 133, 175, 24, 31, 83, 76, 222, 62, 161, 38, 195, 10, 29, 66, 221, 122, 65, 15, 95, 155, 154, 128, 3, 218, 69, 159, 94, 171, 198, 223, 106, 225, 228, 190, 199, 84, 111, 123, 59, 202, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.2", "10 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 0.1", "21 -0.15", "22 0.09", "23 0.1", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.81", "42 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 22 23 25 26 27 28 rings", "6 4 7 8 9 10 11 rings", "7 1 6 19 20 22 23 24 rings" } } }, count { heavy-atom 28, 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 } }