PC-Compounds ::= { { id { id cid 68319976 }, 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 }, element { o, o, 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 16, 13, 40, 15, 41, 17, 44, 29, 55, 29, 14, 18, 19, 19, 20, 18, 25, 21, 22, 47, 21, 25, 24, 27, 49, 14, 15, 34, 35, 16, 36, 17, 37, 38, 39, 20, 42, 21, 23, 29, 43, 24, 45, 46, 26, 48, 28, 50, 28, 30, 31, 32, 51, 33, 52, 33, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 7, bottom 13, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 16, below 36, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 29, bottom 23, below 43, 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, 55 }, conformers { { x { { 51207, 10, -4 }, { 53438, 10, -4 }, { 42328, 10, -4 }, { 69909, 10, -4 }, { -48391, 10, -4 }, { -34772, 10, -4 }, { 28307, 10, -4 }, { 9523, 10, -4 }, { 20466, 10, -4 }, { -16154, 10, -4 }, { -3124, 10, -4 }, { -30657, 10, -4 }, { 44964, 10, -4 }, { 42776, 10, -4 }, { 51997, 10, -4 }, { 59602, 10, -4 }, { 62981, 10, -4 }, { 18895, 10, -4 }, { 22203, 10, -4 }, { 7322, 10, -4 }, { -3982, 10, -4 }, { -28093, 10, -4 }, { -35163, 10, -4 }, { -39119, 10, -4 }, { 887, 10, -3 }, { -50671, 10, -4 }, { -36543, 10, -4 }, { -49186, 10, -4 }, { -37118, 10, -4 }, { -31693, 10, -4 }, { -57409, 10, -4 }, { -40024, 10, -4 }, { -52688, 10, -4 }, { 35634, 10, -4 }, { 45586, 10, -4 }, { 5875, 10, -3 }, { 68742, 10, -4 }, { 69312, 10, -4 }, { 5393, 10, -3 }, { 48746, 10, -4 }, { 37426, 10, -4 }, { 27423, 10, -4 }, { -25783, 10, -4 }, { 71975, 10, -4 }, { -44211, 10, -4 }, { -2875, 10, -3 }, { -16414, 10, -4 }, { 919, 10, -3 }, { -21412, 10, -4 }, { -59288, 10, -4 }, { -21835, 10, -4 }, { -67301, 10, -4 }, { -36557, 10, -4 }, { -58985, 10, -4 }, { -54222, 10, -4 } }, y { { -1407, 10, -4 }, { 1669, 10, -4 }, { 26078, 10, -4 }, { 8924, 10, -4 }, { -31588, 10, -4 }, { -18503, 10, -4 }, { -5773, 10, -4 }, { -2059, 10, -4 }, { -22725, 10, -4 }, { -17031, 10, -4 }, { -27827, 10, -4 }, { 7095, 10, -4 }, { 6542, 10, -4 }, { -4483, 10, -4 }, { 17553, 10, -4 }, { 975, 10, -3 }, { 17495, 10, -4 }, { -14059, 10, -4 }, { 1227, 10, -4 }, { -11604, 10, -4 }, { -18886, 10, -4 }, { -24253, 10, -4 }, { -17601, 10, -4 }, { -3303, 10, -4 }, { -29171, 10, -4 }, { 1943, 10, -4 }, { 19056, 10, -4 }, { 16086, 10, -4 }, { -24272, 10, -4 }, { 32141, 10, -4 }, { 2668, 10, -3 }, { 42486, 10, -4 }, { 3982, 10, -3 }, { 9893, 10, -4 }, { -14429, 10, -4 }, { 23652, 10, -4 }, { 543, 10, -3 }, { 26126, 10, -4 }, { 20868, 10, -4 }, { -5637, 10, -4 }, { 30437, 10, -4 }, { 8546, 10, -4 }, { -34747, 10, -4 }, { 14134, 10, -4 }, { -23236, 10, -4 }, { -17856, 10, -4 }, { -9856, 10, -4 }, { -36413, 10, -4 }, { 6163, 10, -4 }, { -3759, 10, -4 }, { 34224, 10, -4 }, { 24744, 10, -4 }, { 52768, 10, -4 }, { 48031, 10, -4 }, { -31575, 10, -4 } }, z { { 7533, 10, -4 }, { -24574, 10, -4 }, { -486, 10, -4 }, { 25685, 10, -4 }, { 12389, 10, -4 }, { 24959, 10, -4 }, { 485, 10, -4 }, { 119, 10, -2 }, { -15045, 10, -4 }, { 5495, 10, -4 }, { -11425, 10, -4 }, { -9596, 10, -4 }, { -14189, 10, -4 }, { -3752, 10, -4 }, { -6492, 10, -4 }, { 4144, 10, -4 }, { 16755, 10, -4 }, { -4926, 10, -4 }, { 10552, 10, -4 }, { 229, 10, -3 }, { -1283, 10, -4 }, { 2237, 10, -4 }, { -9625, 10, -4 }, { -6818, 10, -4 }, { -17584, 10, -4 }, { -1498, 10, -4 }, { -6154, 10, -4 }, { -1018, 10, -4 }, { 1442, 10, -3 }, { -7187, 10, -4 }, { 3305, 10, -4 }, { -2833, 10, -4 }, { 2336, 10, -4 }, { -18846, 10, -4 }, { -7402, 10, -4 }, { -12575, 10, -4 }, { -13, 10, -3 }, { 14483, 10, -4 }, { 21905, 10, -4 }, { -28954, 10, -4 }, { -7663, 10, -4 }, { 1656, 10, -3 }, { 22, 10, -4 }, { 33632, 10, -4 }, { -12239, 10, -4 }, { -18527, 10, -4 }, { 12662, 10, -4 }, { -25654, 10, -4 }, { -13575, 10, -4 }, { 1704, 10, -4 }, { -11208, 10, -4 }, { 7354, 10, -4 }, { -3495, 10, -4 }, { 5658, 10, -4 }, { 20277, 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 "04127AE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 713194, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112413, 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 { "10675989 125 17547568180858889873", "11578080 2 18265917777521217015", "11621639 148 17692527137061571819", "11720765 8 17337875924289128302", "12107183 9 18043799888976122226", "12107698 1 18042968868496034579", "12403259 118 18334573594462425670", "12422481 6 18334569127960110750", "13383665 225 18190770620702947967", "13726171 33 18411428305781958880", "14251764 75 17910398291025970969", "14347329 18 18412259519334068184", "14395042 24 18113912598075035977", "14739800 52 18335127670612688650", "14747281 78 17486228725216053301", "15001296 14 18188493587223863828", "15604295 49 18125435565871391672", "15968369 153 18269837695540885749", "16067690 210 18114172060099851297", "18608769 82 18341894109058399283", "19246450 95 16958409203099003464", "19304671 126 17202766981922014808", "19309040 13 17702098067785146301", "20691028 202 18265334998020599637", "20715895 44 18272646840765807512", "21033648 29 18343302595689901966", "21859007 373 18342735196762116620", "23559900 14 18125721184510075278", "23569914 152 16838273229690065036", "23569943 247 15793105162075754002", "249057 25 17603862360203843806", "2838139 119 18341888567648767438", "3552219 110 17129584816055932471", "392239 28 16732699467373312588", "4144715 1 18261119569044366162", "44249763 50 17845922039607572796", "5104073 3 18113612374600994050", "5776283 40 17907316363436446191", "6376802 137 17171257405869725739", "6700243 42 17694823938798962567", "7288768 16 18115029594076505745", "7808743 9 18409165472681962569", "9555976 147 18113894992049353738", "9849439 229 18046062658457962765", "9981440 41 18335701620394515123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61402, 10, -2 }, { 1671, 10, -2 }, { 471, 10, -2 }, { 174, 10, -2 }, { 1456, 10, -2 }, { 198, 10, -2 }, { 4, 10, -1 }, { 1395, 10, -2 }, { 372, 10, -2 }, { -767, 10, -2 }, { -14, 10, -2 }, { 199, 10, -2 }, { -66, 10, -2 }, { 262, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1353074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3252, 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, 77, 41, 168, 89, 28, 54, 37, 157, 52, 44, 86, 18, 15, 170, 112, 104, 95, 117, 23, 78, 51, 125, 165, 146, 139, 108, 159, 130, 99, 111, 96, 148, 119, 110, 145, 22, 69, 137, 142, 152, 118, 19, 109, 80, 67, 39, 42, 124, 115, 150, 49, 26, 24, 85, 164, 72, 81, 100, 98, 58, 88, 31, 144, 92, 20, 43, 56, 162, 32, 169, 120, 76, 90, 172, 97, 121, 103, 132, 94, 84, 122, 133, 74, 55, 91, 171, 62, 123, 105, 17, 166, 102, 173, 141, 53, 30, 129, 59, 29, 127, 16, 149, 63, 143, 27, 57, 47, 140, 158, 138, 156, 114, 33, 116, 160, 136, 45, 131, 128, 73, 155, 65, 101, 126, 151, 9, 46, 40, 75, 64, 21, 161, 66, 106, 154, 135, 11, 48, 167, 2, 113, 36, 153, 82, 12, 68, 13, 93, 5, 50, 61, 71, 6, 34, 147, 70, 25, 4, 38, 83, 163, 14, 60, 35, 87, 79, 3, 134, 8, 107, 7, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "45", "1 -0.56", "10 -0.87", "11 -0.62", "12 0.03", "13 0.28", "14 0.54", "15 0.28", "16 0.28", "17 0.28", "18 0.11", "19 0.04", "2 -0.68", "20 0.23", "21 0.41", "22 0.43", "23 0.18", "24 -0.33", "25 0.47", "26 -0.15", "27 -0.15", "29 0.66", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.68", "40 0.4", "41 0.4", "42 0.15", "44 0.4", "47 0.4", "48 0.15", "49 0.27", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 -0.57", "7 0.05", "8 -0.57", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 29 anion", "3 7 8 19 cation", "3 7 9 18 cation", "3 9 11 25 cation", "5 1 13 14 15 16 rings", "5 12 24 26 27 28 rings", "5 7 8 18 19 20 rings", "6 27 28 30 31 32 33 rings", "6 9 11 18 20 21 25 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }