PC-Compounds ::= { { id { id cid 60398139 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 10, 17, 8, 10, 33, 6, 17, 34, 12, 27, 7, 9, 29, 10, 30, 31, 11, 12, 32, 13, 14, 15, 16, 18, 19, 35, 20, 36, 22, 37, 23, 38, 26, 25, 39, 21, 40, 21, 41, 44, 24, 42, 24, 43, 45, 28, 46, 47, 48, 49, 28, 50, 51 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 11, bottom 12, below 32, parity any, 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 }, conformers { { x { { -177, 10, -3 }, { 19356, 10, -4 }, { -727, 10, -3 }, { 21369, 10, -4 }, { -28129, 10, -4 }, { 21628, 10, -4 }, { 15616, 10, -4 }, { -21331, 10, -4 }, { 35729, 10, -4 }, { 1405, 10, -4 }, { -24003, 10, -4 }, { -29791, 10, -4 }, { 46594, 10, -4 }, { 37845, 10, -4 }, { -1555, 10, -3 }, { -34908, 10, -4 }, { 20251, 10, -4 }, { -38618, 10, -4 }, { 59576, 10, -4 }, { 50827, 10, -4 }, { 61692, 10, -4 }, { -18001, 10, -4 }, { -37361, 10, -4 }, { -28907, 10, -4 }, { -4623, 10, -3 }, { 20481, 10, -4 }, { -35698, 10, -4 }, { -44803, 10, -4 }, { 15568, 10, -4 }, { 1553, 10, -3 }, { 21723, 10, -4 }, { -24176, 10, -4 }, { -3712, 10, -4 }, { 22629, 10, -4 }, { 45269, 10, -4 }, { 29462, 10, -4 }, { -7171, 10, -4 }, { -41576, 10, -4 }, { -39691, 10, -4 }, { 68037, 10, -4 }, { 52476, 10, -4 }, { -11456, 10, -4 }, { -45854, 10, -4 }, { 718, 10, -2 }, { -30823, 10, -4 }, { -53263, 10, -4 }, { 13756, 10, -4 }, { 17184, 10, -4 }, { 30662, 10, -4 }, { -34208, 10, -4 }, { -50632, 10, -4 } }, y { { 2841, 10, -4 }, { 16835, 10, -4 }, { -6812, 10, -4 }, { 12739, 10, -4 }, { -1505, 10, -3 }, { -1716, 10, -4 }, { -7949, 10, -4 }, { -3503, 10, -4 }, { -666, 10, -3 }, { -3312, 10, -4 }, { 10537, 10, -4 }, { -13941, 10, -4 }, { 213, 10, -4 }, { -18081, 10, -4 }, { 16209, 10, -4 }, { 17765, 10, -4 }, { 20754, 10, -4 }, { -21655, 10, -4 }, { -4334, 10, -4 }, { -22628, 10, -4 }, { -15755, 10, -4 }, { 29111, 10, -4 }, { 30669, 10, -4 }, { 36341, 10, -4 }, { -31117, 10, -4 }, { 35406, 10, -4 }, { -24353, 10, -4 }, { -32554, 10, -4 }, { -4536, 10, -4 }, { -18897, 10, -4 }, { -5432, 10, -4 }, { -3451, 10, -4 }, { -11967, 10, -4 }, { 17155, 10, -4 }, { 9038, 10, -4 }, { -23535, 10, -4 }, { 10706, 10, -4 }, { 1346, 10, -3 }, { -20492, 10, -4 }, { 992, 10, -4 }, { -31524, 10, -4 }, { 33503, 10, -4 }, { 36296, 10, -4 }, { -19302, 10, -4 }, { 46381, 10, -4 }, { -37359, 10, -4 }, { 37458, 10, -4 }, { 41259, 10, -4 }, { 38352, 10, -4 }, { -25077, 10, -4 }, { -39863, 10, -4 } }, z { { -28472, 10, -4 }, { 19463, 10, -4 }, { -808, 10, -3 }, { -3363, 10, -4 }, { 12194, 10, -4 }, { -2753, 10, -4 }, { -15443, 10, -4 }, { -8242, 10, -4 }, { -239, 10, -4 }, { -18332, 10, -4 }, { -3129, 10, -4 }, { -1176, 10, -4 }, { -5648, 10, -4 }, { 7485, 10, -4 }, { 6405, 10, -4 }, { -7964, 10, -4 }, { 7857, 10, -4 }, { -8562, 10, -4 }, { -3335, 10, -4 }, { 9799, 10, -4 }, { 4389, 10, -4 }, { 11106, 10, -4 }, { -3264, 10, -4 }, { 6271, 10, -4 }, { -1789, 10, -4 }, { 4418, 10, -4 }, { 18435, 10, -4 }, { 11968, 10, -4 }, { 5948, 10, -4 }, { -14697, 10, -4 }, { -24212, 10, -4 }, { -18861, 10, -4 }, { -83, 10, -4 }, { -12431, 10, -4 }, { -11844, 10, -4 }, { 11737, 10, -4 }, { 10561, 10, -4 }, { -15388, 10, -4 }, { -19292, 10, -4 }, { -7578, 10, -4 }, { 15808, 10, -4 }, { 18579, 10, -4 }, { -7024, 10, -4 }, { 6182, 10, -4 }, { 9943, 10, -4 }, { -7219, 10, -4 }, { -3962, 10, -4 }, { 13046, 10, -4 }, { 1731, 10, -4 }, { 29158, 10, -4 }, { 17453, 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 "03999A3B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68456, 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 { 40597, 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 { "10906281 52 17772762571388914624", "11552529 35 18335134302084716166", "12107183 9 17831574276380882722", "12107698 1 18341326768646217970", "12293681 4 18269838614289386016", "12422481 6 17417828247910496947", "12633046 712 18335412440314365454", "12633257 1 18059314113954813235", "12788726 201 18263946473368375935", "12892183 10 18411975880332091598", "13140716 1 18273216404441662441", "13583140 156 17845924152784762390", "13726171 33 17914646979907009520", "14068700 675 18261109737748037983", "14844126 61 18411416211676155739", "14950920 106 18056774332310797043", "17492 89 18338792424614680840", "17844677 252 18412547622157440358", "20681677 274 18337670922522162571", "21703447 108 18266165309217958464", "23503958 8 18187086160884273682", "23559900 14 18114736152793517903", "3459 110 18059026063388317163", "497634 4 18040435490557988678", "5104073 3 18413666907735487328", "5486654 36 18260268516842195474", "59755656 520 18116423761935864757", "6009941 240 18337948966574423214", "7288768 16 17413890734053616169", "9981440 41 17772746079167594303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 1201, 10, -2 }, { 455, 10, -2 }, { 166, 10, -2 }, { 1308, 10, -2 }, { 189, 10, -2 }, { -41, 10, -2 }, { -861, 10, -2 }, { 211, 10, -2 }, { -589, 10, -2 }, { 195, 10, -2 }, { -45, 10, -2 }, { -28, 10, -2 }, { 51, 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 { 1171586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 58, 110, 115, 129, 173, 161, 63, 117, 112, 154, 105, 136, 133, 42, 152, 48, 96, 99, 87, 147, 111, 23, 144, 54, 17, 12, 33, 101, 170, 75, 71, 46, 19, 138, 91, 151, 132, 66, 164, 89, 106, 162, 137, 44, 85, 131, 134, 8, 120, 149, 67, 84, 171, 27, 3, 28, 122, 165, 13, 127, 64, 25, 141, 100, 126, 172, 81, 135, 156, 74, 113, 22, 76, 50, 130, 83, 52, 56, 175, 146, 77, 29, 95, 39, 157, 59, 88, 160, 49, 11, 38, 155, 140, 61, 15, 47, 153, 40, 119, 69, 176, 4, 123, 62, 177, 73, 145, 139, 143, 68, 32, 159, 114, 121, 34, 148, 55, 93, 53, 104, 97, 36, 72, 16, 102, 169, 5, 7, 142, 150, 128, 9, 51, 98, 1, 94, 174, 167, 60, 108, 163, 57, 125, 80, 70, 20, 18, 79, 24, 90, 86, 118, 26, 30, 45, 65, 37, 31, 10, 78, 124, 107, 158, 41, 116, 43, 21, 92, 35, 166, 103, 82, 14, 109, 168, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.57", "11 -0.14", "12 0.17", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.06", "27 0.16", "28 -0.15", "3 -0.73", "33 0.37", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 0.44", "7 0.06", "8 0.59", "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 { 9, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 11 15 16 22 23 24 rings", "6 5 12 18 25 27 28 rings", "6 9 13 14 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }