PC-Compounds ::= { { id { id cid 44487354 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 39 }, aid2 { 11, 17, 16, 19, 64, 33, 37, 30, 12, 14, 16, 13, 21, 22, 23, 30, 63, 38, 39, 11, 12, 15, 40, 13, 41, 42, 43, 44, 45, 19, 20, 46, 47, 48, 49, 18, 18, 23, 24, 50, 51, 52, 53, 54, 25, 55, 56, 57, 58, 59, 26, 27, 60, 28, 29, 27, 61, 62, 31, 65, 32, 66, 34, 33, 67, 33, 68, 35, 36, 38, 69, 39, 70, 71, 72, 73, 74, 75 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 19, bottom 20, below 46, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 4598, 10, -4 }, { 13693, 10, -4 }, { 12486, 10, -4 }, { 1561, 10, -4 }, { -969, 10, -3 }, { -4015, 10, -4 }, { 157, 10, -3 }, { 2505, 10, -4 }, { 4954, 10, -4 }, { -1384, 10, -3 }, { -7687, 10, -4 }, { -16155, 10, -4 }, { -3997, 10, -4 }, { -1392, 10, -4 }, { -27122, 10, -4 }, { 451, 10, -3 }, { 2762, 10, -4 }, { 2644, 10, -4 }, { 12291, 10, -4 }, { -2352, 10, -4 }, { 184, 10, -4 }, { 15666, 10, -4 }, { 1759, 10, -4 }, { 145, 10, -3 }, { 551, 10, -4 }, { 393, 10, -4 }, { 227, 10, -4 }, { 10267, 10, -4 }, { -8825, 10, -4 }, { -306, 10, -3 }, { 10604, 10, -4 }, { -8489, 10, -4 }, { 1226, 10, -4 }, { -27, 10, -3 }, { -9154, 10, -4 }, { 11225, 10, -4 }, { -8324, 10, -4 }, { -6111, 10, -4 }, { 13357, 10, -4 }, { -7036, 10, -4 }, { -14984, 10, -4 }, { -23805, 10, -4 }, { -20117, 10, -4 }, { 2756, 10, -4 }, { -13325, 10, -4 }, { -9073, 10, -4 }, { -26073, 10, -4 }, { -3115, 10, -3 }, { -3457, 10, -3 }, { 1427, 10, -3 }, { 20464, 10, -4 }, { -11737, 10, -4 }, { -2206, 10, -4 }, { 5858, 10, -4 }, { -9562, 10, -4 }, { 7679, 10, -4 }, { 20094, 10, -4 }, { 21683, 10, -4 }, { 1693, 10, -3 }, { 1457, 10, -4 }, { -51, 10, -4 }, { -664, 10, -4 }, { 6218, 10, -4 }, { 21263, 10, -4 }, { 17642, 10, -4 }, { -16494, 10, -4 }, { 18197, 10, -4 }, { -16073, 10, -4 }, { -18257, 10, -4 }, { 1866, 10, -3 }, { -18429, 10, -4 }, { -6572, 10, -4 }, { -7296, 10, -4 }, { -12722, 10, -4 }, { 22202, 10, -4 } }, y { { 9181, 10, -4 }, { 45734, 10, -4 }, { 37363, 10, -4 }, { -205, 10, -2 }, { -8691, 10, -4 }, { 34531, 10, -4 }, { -10917, 10, -4 }, { -4041, 10, -4 }, { -54092, 10, -4 }, { 11561, 10, -4 }, { 3103, 10, -4 }, { 26244, 10, -4 }, { -11043, 10, -4 }, { 40556, 10, -4 }, { 5598, 10, -4 }, { 37544, 10, -4 }, { 16414, 10, -4 }, { 30373, 10, -4 }, { 3624, 10, -3 }, { 55726, 10, -4 }, { -24063, 10, -4 }, { -6909, 10, -4 }, { 9877, 10, -4 }, { 37839, 10, -4 }, { -23119, 10, -4 }, { 17341, 10, -4 }, { 31286, 10, -4 }, { -30078, 10, -4 }, { -15281, 10, -4 }, { -1226, 10, -3 }, { -29201, 10, -4 }, { -14403, 10, -4 }, { -21363, 10, -4 }, { -26782, 10, -4 }, { -36167, 10, -4 }, { -31037, 10, -4 }, { -12309, 10, -4 }, { -49579, 10, -4 }, { -44679, 10, -4 }, { 11923, 10, -4 }, { 2283, 10, -4 }, { 30986, 10, -4 }, { 26662, 10, -4 }, { -16067, 10, -4 }, { -16832, 10, -4 }, { 37171, 10, -4 }, { -4713, 10, -4 }, { 11409, 10, -4 }, { 5689, 10, -4 }, { 2575, 10, -3 }, { 42287, 10, -4 }, { 58746, 10, -4 }, { 6015, 10, -3 }, { 60332, 10, -4 }, { -2855, 10, -3 }, { -31135, 10, -4 }, { -746, 10, -3 }, { -13223, 10, -4 }, { 3513, 10, -4 }, { 48704, 10, -4 }, { 12776, 10, -4 }, { 37067, 10, -4 }, { -8581, 10, -4 }, { 34418, 10, -4 }, { -36212, 10, -4 }, { -9844, 10, -4 }, { -34641, 10, -4 }, { -8147, 10, -4 }, { -33275, 10, -4 }, { -24223, 10, -4 }, { -16149, 10, -4 }, { -12778, 10, -4 }, { -1812, 10, -4 }, { -57295, 10, -4 }, { -48516, 10, -4 } }, z { { -9361, 10, -4 }, { -713, 10, -3 }, { 3562, 10, -3 }, { 75694, 10, -4 }, { -53708, 10, -4 }, { 3178, 10, -4 }, { 12932, 10, -4 }, { -34156, 10, -4 }, { -39647, 10, -4 }, { 6478, 10, -4 }, { -4968, 10, -4 }, { 2206, 10, -4 }, { -495, 10, -4 }, { 16201, 10, -4 }, { 11289, 10, -4 }, { -7509, 10, -4 }, { -2084, 10, -3 }, { -20267, 10, -4 }, { 21435, 10, -4 }, { 15201, 10, -4 }, { 19261, 10, -4 }, { 12679, 10, -4 }, { -33142, 10, -4 }, { -32023, 10, -4 }, { 34283, 10, -4 }, { -44843, 10, -4 }, { -44284, 10, -4 }, { 41477, 10, -4 }, { 41006, 10, -4 }, { -44028, 10, -4 }, { 55393, 10, -4 }, { 54922, 10, -4 }, { 62116, 10, -4 }, { -42522, 10, -4 }, { -47654, 10, -4 }, { -35955, 10, -4 }, { 81924, 10, -4 }, { -45968, 10, -4 }, { -34793, 10, -4 }, { 15065, 10, -4 }, { -13155, 10, -4 }, { 8482, 10, -4 }, { -8002, 10, -4 }, { -7496, 10, -4 }, { -634, 10, -4 }, { 2327, 10, -3 }, { 14733, 10, -4 }, { 19657, 10, -4 }, { 3255, 10, -4 }, { 19015, 10, -4 }, { 17381, 10, -4 }, { 10418, 10, -4 }, { 25227, 10, -4 }, { 9645, 10, -4 }, { 16879, 10, -4 }, { 1546, 10, -3 }, { 2269, 10, -3 }, { 6035, 10, -4 }, { 9677, 10, -4 }, { -31774, 10, -4 }, { -54676, 10, -4 }, { -53439, 10, -4 }, { -25887, 10, -4 }, { 38595, 10, -4 }, { 3637, 10, -3 }, { 35581, 10, -4 }, { 60944, 10, -4 }, { 59504, 10, -4 }, { -52796, 10, -4 }, { -31975, 10, -4 }, { 80156, 10, -4 }, { 92722, 10, -4 }, { 78972, 10, -4 }, { -49773, 10, -4 }, { -29816, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6D2BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1497589, 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 { 609, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 16023305676123208879", "10290309 65 15105123002039322004", "10462674 296 14662068542809457906", "10940486 97 15672850453837506484", "11093857 51 13932212784103728551", "11227688 84 14947204854669058830", "11488393 25 16097608417381599043", "11513181 2 15377020377752399919", "1361 2 15228414887183831005", "15444296 121 15819218588309216110", "18393751 57 15683279248723625033", "18608769 82 15459206617245120323", "19319366 153 14877694434115057527", "19611394 137 15604733599673363171", "20511986 3 14948625036606926891", "22899556 105 16314908181750016986", "22956985 138 15449360550562992382", "23559900 14 15239934311673105469", "3504750 166 14666287055154863083", "42626532 9 16094233921960538311", "4280585 95 15456674390152027397", "4394409 98 15315380412192101380", "5265222 85 15391659103744961589", "6700243 42 16904049602025950186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75333, 10, -2 }, { 1424, 10, -2 }, { 883, 10, -2 }, { 14, 10, -1 }, { 2213, 10, -2 }, { 243, 10, -2 }, { 39, 10, -2 }, { -1768, 10, -2 }, { 69, 10, -2 }, { -694, 10, -2 }, { -205, 10, -2 }, { 56, 10, -2 }, { 1, 10, -1 }, { 31, 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 { 1608355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 15, 30, 10, 13, 11, 33, 27, 29, 16, 8, 35, 18, 25, 44, 26, 14, 22, 5, 38, 4, 9, 3, 37, 40, 31, 20, 41, 19, 21, 36, 6, 42, 32, 39, 2, 34, 28, 12, 24, 43, 23, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.36", "11 0.28", "12 0.3", "13 0.27", "14 0.3", "16 0.54", "17 0.08", "18 0.09", "19 0.28", "2 -0.57", "21 0.41", "22 0.27", "23 0.12", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.54", "31 -0.15", "32 -0.15", "33 0.08", "34 0.09", "35 -0.15", "36 -0.15", "37 0.28", "38 0.16", "39 0.16", "4 -0.36", "5 -0.57", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "74 0.15", "75 0.15", "8 -0.55", "9 -0.62" } }, { 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 { 11, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 donor", "1 9 acceptor", "6 17 18 23 24 26 27 rings", "6 25 28 29 31 32 33 rings", "6 9 34 35 36 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }