PC-Compounds ::= { { id { id cid 24795088 }, 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 }, element { f, f, f, f, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 17, 17, 17, 23, 11, 47, 16, 21, 15, 24, 48, 27, 32, 10, 12, 13, 14, 11, 34, 35, 15, 17, 16, 19, 36, 37, 38, 39, 40, 41, 42, 43, 18, 20, 22, 23, 44, 21, 45, 46, 49, 50, 23, 51, 25, 26, 27, 28, 29, 52, 30, 31, 53, 30, 54, 55, 32, 56, 33, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 15, bottom 10, below 17, 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, 56, 57, 58, 59 }, conformers { { x { { -16207, 10, -4 }, { -2294, 10, -4 }, { 5153, 10, -4 }, { -51582, 10, -4 }, { -17957, 10, -4 }, { -38889, 10, -4 }, { 17535, 10, -4 }, { 64492, 10, -4 }, { -17744, 10, -4 }, { -9807, 10, -4 }, { -6655, 10, -4 }, { -31766, 10, -4 }, { -9204, 10, -4 }, { -19807, 10, -4 }, { 5388, 10, -4 }, { -41066, 10, -4 }, { -4974, 10, -4 }, { -53675, 10, -4 }, { -35484, 10, -4 }, { -61021, 10, -4 }, { -52075, 10, -4 }, { -57447, 10, -4 }, { -48246, 10, -4 }, { 29557, 10, -4 }, { 41134, 10, -4 }, { 29886, 10, -4 }, { 53221, 10, -4 }, { 41084, 10, -4 }, { 41756, 10, -4 }, { 53264, 10, -4 }, { 52683, 10, -4 }, { 64021, 10, -4 }, { 76726, 10, -4 }, { -15326, 10, -4 }, { -414, 10, -4 }, { -1374, 10, -3 }, { -7891, 10, -4 }, { 795, 10, -4 }, { -26075, 10, -4 }, { -24432, 10, -4 }, { -10184, 10, -4 }, { 6815, 10, -4 }, { 3017, 10, -4 }, { -28858, 10, -4 }, { -71278, 10, -4 }, { -60939, 10, -4 }, { -16122, 10, -4 }, { 17415, 10, -4 }, { -56011, 10, -4 }, { -51252, 10, -4 }, { -67232, 10, -4 }, { 2126, 10, -3 }, { 3224, 10, -3 }, { 42115, 10, -4 }, { 62438, 10, -4 }, { 52716, 10, -4 }, { 75423, 10, -4 }, { 84812, 10, -4 }, { 79807, 10, -4 } }, y { { 24976, 10, -4 }, { 15201, 10, -4 }, { 24932, 10, -4 }, { -34496, 10, -4 }, { -223, 10, -3 }, { 17412, 10, -4 }, { 59, 10, -4 }, { -4023, 10, -4 }, { -2797, 10, -4 }, { 7439, 10, -4 }, { 4286, 10, -4 }, { -5899, 10, -4 }, { -15392, 10, -4 }, { 3889, 10, -4 }, { -4942, 10, -4 }, { 4074, 10, -4 }, { 17474, 10, -4 }, { 1368, 10, -4 }, { -19021, 10, -4 }, { 14061, 10, -4 }, { 23284, 10, -4 }, { -11567, 10, -4 }, { -21839, 10, -4 }, { -6853, 10, -4 }, { -1546, 10, -4 }, { -19336, 10, -4 }, { -8816, 10, -4 }, { 10992, 10, -4 }, { -26551, 10, -4 }, { -21271, 10, -4 }, { 15957, 10, -4 }, { 812, 10, -3 }, { 13055, 10, -4 }, { 16912, 10, -4 }, { 9902, 10, -4 }, { -21727, 10, -4 }, { -21596, 10, -4 }, { -12652, 10, -4 }, { -2326, 10, -4 }, { 13782, 10, -4 }, { 5286, 10, -4 }, { -6222, 10, -4 }, { -14911, 10, -4 }, { -27479, 10, -4 }, { 13866, 10, -4 }, { 16939, 10, -4 }, { -3439, 10, -4 }, { 9629, 10, -4 }, { 24504, 10, -4 }, { 33225, 10, -4 }, { -13737, 10, -4 }, { -23864, 10, -4 }, { 17241, 10, -4 }, { -36295, 10, -4 }, { -27121, 10, -4 }, { 25645, 10, -4 }, { 147, 10, -2 }, { 5794, 10, -4 }, { 22443, 10, -4 } }, z { { 16534, 10, -4 }, { 30158, 10, -4 }, { 12156, 10, -4 }, { 2139, 10, -4 }, { 15354, 10, -4 }, { -9023, 10, -4 }, { 5827, 10, -4 }, { -5446, 10, -4 }, { -14461, 10, -4 }, { -5526, 10, -4 }, { 9402, 10, -4 }, { -8868, 10, -4 }, { -17171, 10, -4 }, { -28366, 10, -4 }, { 11775, 10, -4 }, { -6675, 10, -4 }, { 17093, 10, -4 }, { -1566, 10, -4 }, { -588, 10, -3 }, { 341, 10, -4 }, { -7956, 10, -4 }, { 1536, 10, -4 }, { -724, 10, -4 }, { 5875, 10, -4 }, { -63, 10, -4 }, { 12027, 10, -4 }, { 147, 10, -4 }, { -6323, 10, -4 }, { 12269, 10, -4 }, { 6365, 10, -4 }, { -12095, 10, -4 }, { -11389, 10, -4 }, { -17465, 10, -4 }, { -5723, 10, -4 }, { -10664, 10, -4 }, { -24894, 10, -4 }, { -8281, 10, -4 }, { -20739, 10, -4 }, { -34878, 10, -4 }, { -27811, 10, -4 }, { -33447, 10, -4 }, { 22593, 10, -4 }, { 7968, 10, -4 }, { -7352, 10, -4 }, { -3425, 10, -4 }, { 10902, 10, -4 }, { 24827, 10, -4 }, { 2581, 10, -4 }, { -18128, 10, -4 }, { -3442, 10, -4 }, { 5675, 10, -4 }, { 16803, 10, -4 }, { -7007, 10, -4 }, { 17056, 10, -4 }, { 6694, 10, -4 }, { -16969, 10, -4 }, { -28208, 10, -4 }, { -16121, 10, -4 }, { -12753, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A57D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 121349, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55955, 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 { "10595046 47 18187080659062919998", "10906281 52 17773322240862352505", "11135609 187 18260831518799292024", "117089 54 17535762029223058827", "12236239 1 18409166589157045430", "12553582 1 17561072627399240430", "12596602 18 18409733967485766182", "12633046 712 18337934750011212359", "12788726 201 17917151602405168808", "131258 43 18045503277558814495", "1361 2 17603587456495687622", "13690498 29 18341046445443923215", "13782708 43 16009581357812196898", "14840074 17 16200154300236280868", "14856354 85 18341617044728557663", "14955137 171 17202766037360999539", "15064986 266 17894923918188028019", "15183329 4 18334010588204892229", "15276724 80 17823413808258461629", "15537594 2 17275099527202889998", "15840311 113 17604995806664079773", "16994733 274 17458058248779201861", "1813 80 17346306141910503752", "21033648 29 15554448475043624483", "21792964 463 17896342254445715324", "22950370 63 18409443691762317483", "23516275 137 18267044789693448282", "23559900 14 18272355478083292121", "23569943 247 16300057997142471098", "3004659 81 18337947896943359698", "314173 85 16558744615935258674", "4073 2 17603873316402061770", "4098825 35 18040995107864480164", "437815 12 14980237340546657744", "497634 4 18187361034833724671", "504579 68 18339372877335280534", "5265222 85 18339363066723108783", "59755656 215 15698002899404269500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62833, 10, -2 }, { 1756, 10, -2 }, { 279, 10, -2 }, { 195, 10, -2 }, { 1347, 10, -2 }, { 99, 10, -2 }, { -36, 10, -2 }, { -85, 10, -2 }, { 586, 10, -2 }, { -75, 10, -2 }, { -38, 10, -2 }, { -11, 10, -2 }, { -82, 10, -2 }, { -212, 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 { 1376228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3433, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 96, 127, 14, 91, 88, 31, 145, 47, 181, 113, 82, 15, 133, 101, 136, 86, 59, 161, 162, 144, 152, 141, 18, 105, 117, 83, 69, 130, 125, 53, 79, 177, 38, 17, 135, 157, 176, 180, 55, 140, 51, 175, 74, 146, 124, 70, 27, 60, 100, 112, 54, 109, 179, 174, 32, 147, 10, 68, 67, 80, 116, 132, 35, 120, 58, 93, 107, 56, 19, 155, 158, 34, 92, 85, 99, 118, 50, 103, 16, 43, 163, 57, 25, 42, 115, 142, 48, 129, 156, 128, 173, 131, 104, 148, 52, 143, 90, 81, 20, 72, 45, 114, 137, 46, 150, 39, 5, 94, 165, 65, 24, 149, 61, 160, 139, 44, 37, 49, 87, 29, 168, 22, 178, 9, 13, 106, 75, 154, 171, 134, 41, 8, 77, 84, 97, 166, 64, 111, 12, 73, 11, 6, 121, 7, 170, 66, 122, 26, 169, 76, 33, 95, 153, 123, 110, 172, 164, 63, 108, 167, 62, 126, 159, 78, 151, 4, 98, 71, 28, 36, 102, 30, 2, 23, 119, 40, 89, 21, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.34", "11 0.28", "12 -0.14", "15 0.37", "16 0.08", "17 1.02", "18 -0.14", "19 -0.15", "2 -0.34", "20 0.14", "21 0.28", "22 -0.15", "23 0.19", "24 0.1", "26 -0.15", "27 0.31", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.17", "33 0.14", "4 -0.19", "44 0.15", "47 0.4", "48 0.4", "5 -0.68", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.36", "7 -0.87", "8 -0.62", "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 { 76, 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 { "11", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "3 9 13 14 hydrophobe", "5 6 16 18 20 21 rings", "6 12 16 18 19 22 23 rings", "6 24 25 26 27 29 30 rings", "6 8 25 27 28 31 32 rings" } } }, count { heavy-atom 33, 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 } } }