PC-Compound ::= { id { id cid 59374108 }, 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 { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 9, 14, 16, 20, 10, 11, 14, 16, 19, 23, 26, 50, 26, 29, 10, 12, 32, 11, 13, 31, 33, 34, 35, 36, 38, 40, 41, 37, 39, 42, 15, 16, 17, 18, 43, 19, 44, 45, 21, 22, 24, 46, 25, 47, 24, 25, 48, 49, 27, 28, 51, 30, 52, 30, 53, 54 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 13, bottom 11, below 31, parity counterclockwise, 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 }, conformers { { x { { 43428, 10, -4 }, { 40901, 10, -4 }, { 922, 10, -3 }, { 41684, 10, -4 }, { 62, 10, -2 }, { -46494, 10, -4 }, { -53088, 10, -4 }, { 46042, 10, -4 }, { 33224, 10, -4 }, { 51149, 10, -4 }, { 37765, 10, -4 }, { 56362, 10, -4 }, { 30576, 10, -4 }, { 37595, 10, -4 }, { 28619, 10, -4 }, { 14831, 10, -4 }, { 33891, 10, -4 }, { 25333, 10, -4 }, { 11691, 10, -4 }, { -4562, 10, -4 }, { -11591, 10, -4 }, { -11458, 10, -4 }, { -32414, 10, -4 }, { -25516, 10, -4 }, { -25385, 10, -4 }, { -55961, 10, -4 }, { -67747, 10, -4 }, { -77192, 10, -4 }, { -62507, 10, -4 }, { -74599, 10, -4 }, { 24059, 10, -4 }, { 36749, 10, -4 }, { 52927, 10, -4 }, { 60605, 10, -4 }, { 46701, 10, -4 }, { 29918, 10, -4 }, { 39663, 10, -4 }, { 65617, 10, -4 }, { 27459, 10, -4 }, { 58725, 10, -4 }, { 52632, 10, -4 }, { 22748, 10, -4 }, { 4464, 10, -3 }, { 29218, 10, -4 }, { 4591, 10, -4 }, { -6278, 10, -4 }, { -6027, 10, -4 }, { -30865, 10, -4 }, { -30171, 10, -4 }, { -50627, 10, -4 }, { -69706, 10, -4 }, { -86554, 10, -4 }, { -6, 10, 0 }, { -81815, 10, -4 } }, y { { -30701, 10, -4 }, { 13707, 10, -4 }, { 7448, 10, -4 }, { -3059, 10, -4 }, { 24044, 10, -4 }, { 4973, 10, -4 }, { -6247, 10, -4 }, { -25778, 10, -4 }, { -23033, 10, -4 }, { -11396, 10, -4 }, { -8495, 10, -4 }, { -34925, 10, -4 }, { -29395, 10, -4 }, { 9185, 10, -4 }, { 17565, 10, -4 }, { 16535, 10, -4 }, { 26902, 10, -4 }, { 34811, 10, -4 }, { 3301, 10, -3 }, { 6841, 10, -4 }, { 14858, 10, -4 }, { -1792, 10, -4 }, { 5607, 10, -4 }, { 14241, 10, -4 }, { -2407, 10, -4 }, { -2597, 10, -4 }, { -584, 10, -3 }, { -13309, 10, -4 }, { -13499, 10, -4 }, { -17252, 10, -4 }, { -23552, 10, -4 }, { -26236, 10, -4 }, { -7351, 10, -4 }, { -10953, 10, -4 }, { -7896, 10, -4 }, { -2546, 10, -4 }, { -29533, 10, -4 }, { -35144, 10, -4 }, { -39824, 10, -4 }, { -31717, 10, -4 }, { -45218, 10, -4 }, { -2403, 10, -3 }, { 28093, 10, -4 }, { 42152, 10, -4 }, { 38928, 10, -4 }, { 21595, 10, -4 }, { -8114, 10, -4 }, { 20541, 10, -4 }, { -9495, 10, -4 }, { 11177, 10, -4 }, { -2745, 10, -4 }, { -16056, 10, -4 }, { -16324, 10, -4 }, { -23079, 10, -4 } }, z { { 3898, 10, -4 }, { -17382, 10, -4 }, { -7861, 10, -4 }, { -1123, 10, -4 }, { 794, 10, -3 }, { -9794, 10, -4 }, { 10075, 10, -4 }, { -9314, 10, -4 }, { 10427, 10, -4 }, { -8517, 10, -4 }, { 11939, 10, -4 }, { -15741, 10, -4 }, { 23995, 10, -4 }, { -6431, 10, -4 }, { 1624, 10, -4 }, { 735, 10, -4 }, { 10477, 10, -4 }, { 18063, 10, -4 }, { 16439, 10, -4 }, { -8334, 10, -4 }, { -17329, 10, -4 }, { 18, 10, -3 }, { -9296, 10, -4 }, { -17809, 10, -4 }, { -301, 10, -4 }, { -2621, 10, -4 }, { -9146, 10, -4 }, { -2194, 10, -4 }, { 16515, 10, -4 }, { 10886, 10, -4 }, { 4409, 10, -4 }, { -15136, 10, -4 }, { -18533, 10, -4 }, { -2975, 10, -4 }, { 18273, 10, -4 }, { 16658, 10, -4 }, { 30114, 10, -4 }, { -9882, 10, -4 }, { 22769, 10, -4 }, { -25932, 10, -4 }, { -16095, 10, -4 }, { 29442, 10, -4 }, { 11545, 10, -4 }, { 25028, 10, -4 }, { 22121, 10, -4 }, { -23997, 10, -4 }, { 7154, 10, -4 }, { -2487, 10, -3 }, { 6341, 10, -4 }, { -16702, 10, -4 }, { -19361, 10, -4 }, { -6959, 10, -4 }, { 26687, 10, -4 }, { 16496, 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 "0389FA1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1055586, 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 { 55872, 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 { "10951579 204 17024568038056005293", "117089 54 18053953853036588862", "12342043 65 18335699425370509597", "12522641 24 18342455972137123329", "13383661 66 18196100932678788406", "13533116 47 18341895220705992089", "13617811 41 16805322202104061615", "13673619 4 18335141964232038781", "13782708 43 18408881837510801687", "15352257 5 18040436612098353259", "15475509 35 18408600383497075025", "20505436 4 17057802090691435948", "208703 8 18200879465561672890", "21130935 74 18270403914629050755", "21682296 61 18410578366846554239", "22033318 11 17559421131291648089", "2303208 19 18260264170841473293", "23559900 14 17894345588815873783", "27425 322 14780406698910047510", "345986 75 17489308568316365400", "34797466 226 17168145684730578749", "394071 54 17916851513319746272", "404807 78 17096106777784645786", "4073 2 18053379092032684017", "437795 51 18410294752780769228", "439807 62 17677046845880260875", "46194498 28 18040434400000266460", "5104073 3 18412260615347651473", "6086070 43 18272359838256338257", "6327066 14 7997384119908609318", "6700243 42 16588576505649822783", "70251023 43 18270688559048519610", "7970288 3 18128817443819171174", "86090 222 17967530198898656979", "8863177 126 18335421292099952707", "9831232 110 17967809449446323919", "9962374 69 18200863067387300975" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1808, 10, -2 }, { 405, 10, -2 }, { 191, 10, -2 }, { 3438, 10, -2 }, { 5, 10, -2 }, { 36, 10, -2 }, { 1568, 10, -2 }, { 29, 10, -2 }, { -796, 10, -2 }, { 164, 10, -2 }, { -7, 10, -1 }, { 11, 10, -2 }, { 25, 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 { 1251979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3152, 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 { 1, 19, 69, 83, 11, 149, 71, 119, 60, 97, 163, 86, 55, 191, 56, 181, 155, 37, 20, 140, 177, 35, 102, 180, 99, 18, 88, 59, 77, 178, 23, 158, 144, 63, 47, 51, 164, 146, 100, 80, 116, 190, 54, 29, 159, 49, 167, 175, 161, 22, 13, 25, 133, 128, 62, 57, 95, 26, 111, 65, 189, 74, 64, 145, 27, 17, 6, 42, 126, 48, 43, 40, 176, 5, 179, 44, 50, 14, 162, 24, 76, 106, 184, 96, 168, 151, 141, 114, 131, 183, 39, 75, 28, 79, 127, 87, 174, 4, 156, 94, 148, 122, 105, 108, 169, 53, 30, 10, 173, 84, 166, 66, 72, 138, 45, 135, 123, 21, 16, 143, 78, 9, 70, 38, 82, 142, 36, 117, 92, 185, 125, 154, 172, 115, 136, 124, 33, 81, 160, 157, 139, 98, 110, 85, 34, 8, 41, 91, 186, 171, 12, 90, 153, 15, 2, 152, 67, 118, 32, 93, 132, 134, 121, 137, 129, 120, 73, 109, 61, 68, 3, 187, 130, 52, 170, 89, 188, 150, 103, 112, 46, 165, 113, 147, 182, 104, 7, 107, 101, 31, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "40", "1 -0.56", "10 0.3", "11 0.3", "14 0.54", "15 0.09", "16 0.39", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 0.41", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.17", "30 -0.15", "4 -0.66", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.6", "7 -0.62", "8 0.28", "9 0.28" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 1 4 8 9 10 11 rings", "6 20 21 22 23 24 25 rings", "6 5 15 16 17 18 19 rings", "6 7 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }