PC-Compounds ::= { { id { id cid 69345280 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 13, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 16, 21, 11, 15, 14, 16, 38, 21, 44, 45, 7, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 11, 12, 14, 33, 16, 17, 18, 34, 15, 35, 21, 36, 37, 19, 20, 22, 39, 23, 40, 24, 41, 24, 42, 43 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 16, top 17, bottom 18, below 34, 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 }, conformers { { x { { -10375, 10, -4 }, { -21392, 10, -4 }, { 30696, 10, -4 }, { -23, 10, -4 }, { -40229, 10, -4 }, { 60464, 10, -4 }, { 64376, 10, -4 }, { 4694, 10, -3 }, { 54185, 10, -4 }, { 36554, 10, -4 }, { 39923, 10, -4 }, { 2306, 10, -3 }, { -24257, 10, -4 }, { 1347, 10, -3 }, { 17769, 10, -4 }, { -10916, 10, -4 }, { -33815, 10, -4 }, { -30342, 10, -4 }, { -27283, 10, -4 }, { -38984, 10, -4 }, { -30877, 10, -4 }, { -32867, 10, -4 }, { -44568, 10, -4 }, { -4151, 10, -3 }, { 68091, 10, -4 }, { 59972, 10, -4 }, { 64933, 10, -4 }, { 74327, 10, -4 }, { 43444, 10, -4 }, { 48205, 10, -4 }, { 56191, 10, -4 }, { 55345, 10, -4 }, { 20107, 10, -4 }, { -22318, 10, -4 }, { 11245, 10, -4 }, { -33729, 10, -4 }, { -44115, 10, -4 }, { -2129, 10, -4 }, { -2057, 10, -3 }, { -41426, 10, -4 }, { -30484, 10, -4 }, { -51263, 10, -4 }, { -4585, 10, -3 }, { -4803, 10, -3 }, { -39564, 10, -4 } }, y { { -9993, 10, -4 }, { -316, 10, -2 }, { -5159, 10, -4 }, { -1908, 10, -4 }, { -39132, 10, -4 }, { 10496, 10, -4 }, { -194, 10, -4 }, { 7215, 10, -4 }, { -707, 10, -4 }, { 3077, 10, -4 }, { -1093, 10, -4 }, { 2695, 10, -4 }, { -4889, 10, -4 }, { -15, 10, -2 }, { -528, 10, -3 }, { -5913, 10, -4 }, { -16153, 10, -4 }, { 8927, 10, -4 }, { 19148, 10, -4 }, { 11375, 10, -4 }, { -29543, 10, -4 }, { 31819, 10, -4 }, { 24046, 10, -4 }, { 34268, 10, -4 }, { 11276, 10, -4 }, { 20259, 10, -4 }, { -9956, 10, -4 }, { 192, 10, -3 }, { 15966, 10, -4 }, { -1009, 10, -4 }, { -9476, 10, -4 }, { 8174, 10, -4 }, { 5686, 10, -4 }, { -6218, 10, -4 }, { -8675, 10, -4 }, { -17679, 10, -4 }, { -13623, 10, -4 }, { 1136, 10, -4 }, { 17385, 10, -4 }, { 3703, 10, -4 }, { 39779, 10, -4 }, { 2597, 10, -3 }, { 44136, 10, -4 }, { -37216, 10, -4 }, { -48549, 10, -4 } }, z { { -1572, 10, -3 }, { 13088, 10, -4 }, { -16135, 10, -4 }, { 3792, 10, -4 }, { 2301, 10, -4 }, { 962, 10, -3 }, { -513, 10, -4 }, { 15932, 10, -4 }, { -11872, 10, -4 }, { 5867, 10, -4 }, { -7049, 10, -4 }, { 9505, 10, -4 }, { 3388, 10, -4 }, { 371, 10, -4 }, { -12211, 10, -4 }, { -4152, 10, -4 }, { -989, 10, -4 }, { 1552, 10, -4 }, { 10538, 10, -4 }, { -9118, 10, -4 }, { 5574, 10, -4 }, { 8853, 10, -4 }, { -10804, 10, -4 }, { -1818, 10, -4 }, { 17448, 10, -4 }, { 4632, 10, -4 }, { 4468, 10, -4 }, { -4585, 10, -4 }, { 21539, 10, -4 }, { 23085, 10, -4 }, { -18136, 10, -4 }, { -18206, 10, -4 }, { 1954, 10, -3 }, { 14122, 10, -4 }, { -20127, 10, -4 }, { -11851, 10, -4 }, { 1887, 10, -4 }, { 1327, 10, -3 }, { 18899, 10, -4 }, { -16401, 10, -4 }, { 15847, 10, -4 }, { -19137, 10, -4 }, { -3137, 10, -4 }, { -3904, 10, -4 }, { 6019, 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 "0422200000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622772, 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 { 40622, 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 { "10291535 26 18272369754792194377", "105312 117 18337670806917073509", "10912923 1 17676205810364542972", "11056379 131 18337394940956901235", "11545043 162 18343305885935479210", "11796584 16 18339084779487993798", "12107183 9 17973149648462624402", "12616971 3 16588027905476964212", "12788726 201 18115879679336340219", "12930653 34 18411419509657242102", "13073987 5 18336539508800679850", "13583140 156 18130786767712091142", "14068700 675 17970907989066919415", "14178342 30 18334017193901997390", "15463212 79 18187642454028549337", "17844677 252 18337957904348735784", "17980427 26 17834946474427289167", "19489759 90 18410570695254027262", "20645477 70 16702307811110044252", "21033648 29 17704060807540382408", "21065201 7 18412266138348279770", "2132832 1 17970349423995071621", "21401589 2 18270970025277475809", "21426921 1 18408887369159737683", "22182313 1 17775017786048954662", "22956985 138 16895672663019667059", "23081809 10 17530684330000688362", "23557571 272 18342463646468454797", "23559900 14 18269847428300522166", "268830 7 14476681961818467090", "3418910 222 18045508766522451836", "341906 21 18410570669832701440", "4073 2 18411702080609709794", "4409770 3 18335415795195922127", "497634 4 17895471539571591774", "508706 21 18271519823450608512", "5104073 3 18202568363283983242", "531348 171 17917704661043847222", "57634706 229 18056780753249922969", "59755656 520 18261950744084207703", "6677587 24 15728337197234096751", "77188 2 17832710445897154723", "90127 26 18131350830388680472", "9849439 229 18050003286425350137", "9981440 41 18130217169239057303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 1383, 10, -2 }, { 354, 10, -2 }, { 138, 10, -2 }, { 1805, 10, -2 }, { 154, 10, -2 }, { 13, 10, -2 }, { -499, 10, -2 }, { -7, 10, -2 }, { -919, 10, -2 }, { -1, 10, 0 }, { 76, 10, -2 }, { -5, 10, -2 }, { 153, 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 { 998677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2559, 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 { 1, 87, 177, 11, 39, 86, 116, 73, 164, 92, 88, 173, 180, 149, 148, 120, 8, 22, 37, 74, 162, 167, 25, 117, 99, 129, 152, 101, 112, 55, 130, 79, 138, 21, 160, 140, 121, 83, 115, 123, 154, 178, 161, 43, 33, 157, 54, 134, 70, 147, 42, 126, 106, 111, 64, 91, 137, 179, 48, 89, 75, 31, 35, 127, 95, 50, 84, 141, 69, 78, 158, 52, 97, 114, 46, 77, 36, 171, 159, 170, 19, 49, 96, 38, 23, 85, 105, 155, 145, 72, 135, 44, 6, 168, 131, 68, 108, 125, 128, 63, 30, 124, 51, 103, 93, 12, 176, 71, 165, 24, 9, 20, 29, 16, 98, 146, 156, 60, 142, 4, 100, 65, 59, 57, 169, 143, 90, 144, 163, 119, 136, 18, 104, 28, 118, 10, 56, 41, 67, 109, 5, 102, 32, 150, 122, 151, 81, 172, 110, 61, 82, 80, 113, 174, 17, 7, 94, 13, 14, 107, 175, 15, 47, 139, 45, 62, 153, 76, 27, 53, 181, 166, 26, 58, 66, 2, 3, 132, 133, 34, 40 } } } } }, 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 -0.57", "10 -0.14", "11 0.17", "12 -0.15", "13 0.2", "14 0.12", "15 0.16", "16 0.57", "17 0.06", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.62", "33 0.15", "35 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "5 -0.8", "8 0.14", "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 { 68, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 18 19 20 22 23 24 rings", "6 3 10 11 12 14 15 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, 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 9 } } }