PC-Compounds ::= { { id { id cid 50919365 }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 17, 54, 17, 18, 25, 35, 26, 36, 12, 18, 47, 15, 19, 20, 15, 16, 24, 28, 11, 12, 37, 38, 13, 14, 39, 17, 40, 41, 42, 43, 44, 45, 46, 21, 18, 20, 22, 23, 48, 25, 26, 24, 27, 28, 49, 31, 29, 30, 32, 50, 51, 33, 52, 33, 53, 34, 55, 34, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 10, bottom 17, below 40, parity clockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -52247, 10, -4 }, { -69771, 10, -4 }, { -24921, 10, -4 }, { 11, 10, -3 }, { 22779, 10, -4 }, { -34697, 10, -4 }, { 1102, 10, -3 }, { -8565, 10, -4 }, { 52308, 10, -4 }, { -52975, 10, -4 }, { -50108, 10, -4 }, { -48363, 10, -4 }, { -5449, 10, -3 }, { -57052, 10, -4 }, { 448, 10, -3 }, { -10464, 10, -4 }, { -57945, 10, -4 }, { -23953, 10, -4 }, { 24797, 10, -4 }, { 1542, 10, -4 }, { 11243, 10, -4 }, { 31628, 10, -4 }, { 31712, 10, -4 }, { 45571, 10, -4 }, { 8807, 10, -4 }, { 20193, 10, -4 }, { 24917, 10, -4 }, { 45342, 10, -4 }, { 15322, 10, -4 }, { 26707, 10, -4 }, { 52352, 10, -4 }, { 31948, 10, -4 }, { 24269, 10, -4 }, { 45682, 10, -4 }, { -1673, 10, -4 }, { 14495, 10, -4 }, { -47975, 10, -4 }, { -63713, 10, -4 }, { -393, 10, -2 }, { -48744, 10, -4 }, { -51937, 10, -4 }, { -49511, 10, -4 }, { -65304, 10, -4 }, { -52178, 10, -4 }, { -56492, 10, -4 }, { -67642, 10, -4 }, { -32895, 10, -4 }, { 3964, 10, -4 }, { 26806, 10, -4 }, { 14275, 10, -4 }, { 51266, 10, -4 }, { 13966, 10, -4 }, { 33702, 10, -4 }, { -58703, 10, -4 }, { 63115, 10, -4 }, { 26747, 10, -4 }, { 2935, 10, -3 }, { 51251, 10, -4 }, { -8899, 10, -4 }, { 759, 10, -3 }, { -6042, 10, -4 }, { 17766, 10, -4 }, { 4019, 10, -4 }, { 15502, 10, -4 } }, y { { 14995, 10, -4 }, { 1102, 10, -4 }, { -22798, 10, -4 }, { 33576, 10, -4 }, { 3708, 10, -4 }, { -4556, 10, -4 }, { -3298, 10, -4 }, { 5468, 10, -4 }, { -7222, 10, -4 }, { -17977, 10, -4 }, { -13406, 10, -4 }, { -8801, 10, -4 }, { -23456, 10, -4 }, { 31, 10, -4 }, { 7043, 10, -4 }, { -6401, 10, -4 }, { 2718, 10, -4 }, { -12029, 10, -4 }, { -4919, 10, -4 }, { -12024, 10, -4 }, { 18305, 10, -4 }, { -15951, 10, -4 }, { 4875, 10, -4 }, { -16713, 10, -4 }, { 31234, 10, -4 }, { 16231, 10, -4 }, { -26039, 10, -4 }, { 3264, 10, -4 }, { 42088, 10, -4 }, { 27085, 10, -4 }, { -27674, 10, -4 }, { -3689, 10, -3 }, { 40014, 10, -4 }, { -37704, 10, -4 }, { 47146, 10, -4 }, { -1026, 10, -4 }, { -27674, 10, -4 }, { -20017, 10, -4 }, { -11956, 10, -4 }, { -14677, 10, -4 }, { -19933, 10, -4 }, { -33087, 10, -4 }, { -25149, 10, -4 }, { 8157, 10, -4 }, { 271, 10, -3 }, { -294, 10, -4 }, { 4182, 10, -4 }, { -21088, 10, -4 }, { 13483, 10, -4 }, { -25729, 10, -4 }, { 1058, 10, -3 }, { 52409, 10, -4 }, { 25549, 10, -4 }, { 22121, 10, -4 }, { -28544, 10, -4 }, { -44627, 10, -4 }, { 48457, 10, -4 }, { -46125, 10, -4 }, { 47144, 10, -4 }, { 51462, 10, -4 }, { 53189, 10, -4 }, { -11117, 10, -4 }, { -147, 10, -3 }, { 539, 10, -3 } }, z { { -10242, 10, -4 }, { -13575, 10, -4 }, { -1706, 10, -3 }, { -10375, 10, -4 }, { 19747, 10, -4 }, { -659, 10, -3 }, { -7675, 10, -4 }, { -1953, 10, -4 }, { -12609, 10, -4 }, { 3246, 10, -4 }, { 1773, 10, -3 }, { -8179, 10, -4 }, { 28357, 10, -4 }, { 2025, 10, -3 }, { -1575, 10, -4 }, { -8578, 10, -4 }, { -10761, 10, -4 }, { -11237, 10, -4 }, { -9137, 10, -4 }, { -12227, 10, -4 }, { 4504, 10, -4 }, { -384, 10, -3 }, { -16117, 10, -4 }, { -5838, 10, -4 }, { -133, 10, -4 }, { 15001, 10, -4 }, { 3277, 10, -4 }, { -17561, 10, -4 }, { 5726, 10, -4 }, { 2086, 10, -3 }, { -574, 10, -4 }, { 8433, 10, -4 }, { 16224, 10, -4 }, { 6503, 10, -4 }, { -14363, 10, -4 }, { 3034, 10, -3 }, { 1926, 10, -4 }, { 2194, 10, -4 }, { 18936, 10, -4 }, { -17457, 10, -4 }, { 38406, 10, -4 }, { 26819, 10, -4 }, { 27978, 10, -4 }, { 1482, 10, -3 }, { 30864, 10, -4 }, { 17486, 10, -4 }, { -1724, 10, -4 }, { -17625, 10, -4 }, { -20538, 10, -4 }, { 5369, 10, -4 }, { -22956, 10, -4 }, { 2693, 10, -4 }, { 29033, 10, -4 }, { -12182, 10, -4 }, { -1945, 10, -4 }, { 13998, 10, -4 }, { 20794, 10, -4 }, { 10508, 10, -4 }, { -22592, 10, -4 }, { -18308, 10, -4 }, { -6339, 10, -4 }, { 3299, 10, -3 }, { 27206, 10, -4 }, { 39151, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308F7C500000001" }, { 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 { 1312771, 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 { 71141, 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 { "11421498 54 18261683588644551678", "12166972 35 18060127748702093559", "12788726 201 18195252122607762798", "13009979 54 18122903123971815438", "133893 2 17484761083266487052", "13583140 156 18335987549552835935", "14068700 675 17917139504020729473", "14950920 106 18198929044458087155", "15439362 3 17910107251162418420", "19319366 153 18335425703432591782", "20642791 105 17904750090949943110", "22223350 30 17909534074585598864", "23559900 14 18040716983226030759", "244849 19 18188773967441979715", "24941158 1 18046371856767626915", "3411729 13 17416947599895980426", "376196 1 16911147103954243688", "4058900 60 17909263929743112368", "4073 2 17313395521440677087", "42626532 9 18041288699107671433", "5081480 168 18270700751907116389", "513532 50 18187916322143633299", "57527293 21 16556462005008107854", "5895379 119 14547924774521417507", "6086070 43 18201425957754083143", "79837 15 17116915817144854400" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69159, 10, -2 }, { 1336, 10, -2 }, { 526, 10, -2 }, { 237, 10, -2 }, { 2172, 10, -2 }, { 457, 10, -2 }, { -152, 10, -2 }, { -1019, 10, -2 }, { 1, 10, -2 }, { -59, 10, -1 }, { -113, 10, -2 }, { 121, 10, -2 }, { 24, 10, -2 }, { 195, 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 { 1506706, 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 { 376, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 13, 55, 36, 5, 21, 52, 38, 25, 47, 24, 23, 70, 11, 28, 60, 62, 69, 43, 12, 3, 63, 42, 68, 29, 57, 72, 7, 32, 16, 2, 35, 46, 67, 59, 4, 33, 34, 50, 17, 51, 56, 18, 22, 66, 39, 58, 27, 14, 44, 6, 54, 8, 45, 65, 64, 26, 61, 10, 71, 53, 30, 15, 37, 49, 20, 41, 48, 19, 40, 9 } } } } }, 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 { "43", "1 -0.65", "12 0.36", "15 0.13", "16 0.14", "17 0.66", "18 0.72", "19 -0.02", "2 -0.57", "20 -0.3", "21 0.05", "23 -0.15", "24 0.31", "25 0.08", "26 0.08", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 0.28", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 0.33", "8 -0.57", "9 -0.62" } }, { 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 { 1, 10, 1 } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 9 acceptor", "3 1 2 17 anion", "3 11 13 14 hydrophobe", "3 7 8 15 cation", "5 7 8 15 16 20 rings", "6 21 25 26 29 30 33 rings", "6 22 24 27 31 32 34 rings", "6 9 19 22 23 24 28 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }