PC-Compounds ::= { { id { id cid 57008651 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 22, 21, 23, 20, 21, 22, 23, 24, 41, 25, 42, 24, 25, 14, 35, 36, 16, 37, 38, 18, 39, 40, 15, 20, 26, 21, 27, 28, 17, 24, 29, 22, 30, 31, 19, 25, 32, 23, 33, 34 }, order { single, single, single, single, double, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 20, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 17, bottom 24, below 29, parity any, type tetrahedral }, tetrahedral { center 18, above 13, top 19, bottom 25, 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 }, conformers { { x { { 16642, 10, -4 }, { -14477, 10, -4 }, { 32071, 10, -4 }, { 2394, 10, -4 }, { 38352, 10, -4 }, { -20293, 10, -4 }, { 23416, 10, -4 }, { -15229, 10, -4 }, { 23356, 10, -4 }, { -33131, 10, -4 }, { 1074, 10, -3 }, { 1548, 10, -4 }, { -50619, 10, -4 }, { 8135, 10, -4 }, { 5058, 10, -4 }, { 11112, 10, -4 }, { 19775, 10, -4 }, { -36671, 10, -4 }, { -35383, 10, -4 }, { 20583, 10, -4 }, { -2273, 10, -4 }, { 26254, 10, -4 }, { -22614, 10, -4 }, { 19809, 10, -4 }, { -28555, 10, -4 }, { -283, 10, -4 }, { -1262, 10, -4 }, { 14276, 10, -4 }, { 535, 10, -3 }, { 27699, 10, -4 }, { 13837, 10, -4 }, { -33272, 10, -4 }, { -4357, 10, -3 }, { -35778, 10, -4 }, { 12046, 10, -4 }, { 2569, 10, -4 }, { -4585, 10, -4 }, { -4491, 10, -4 }, { -56452, 10, -4 }, { -51482, 10, -4 }, { 29064, 10, -4 }, { -9989, 10, -4 } }, y { { 5542, 10, -4 }, { 15353, 10, -4 }, { 2267, 10, -3 }, { 9477, 10, -4 }, { -2024, 10, -4 }, { -3221, 10, -4 }, { -17186, 10, -4 }, { -4814, 10, -4 }, { -38552, 10, -4 }, { -5411, 10, -4 }, { 40105, 10, -4 }, { -31792, 10, -4 }, { -9037, 10, -4 }, { 26948, 10, -4 }, { 28505, 10, -4 }, { -21429, 10, -4 }, { -17344, 10, -4 }, { -7084, 10, -4 }, { 5475, 10, -4 }, { 18451, 10, -4 }, { 16568, 10, -4 }, { -3786, 10, -4 }, { 5175, 10, -4 }, { -26897, 10, -4 }, { -5696, 10, -4 }, { 22517, 10, -4 }, { 37271, 10, -4 }, { 29942, 10, -4 }, { -13027, 10, -4 }, { -24713, 10, -4 }, { -16737, 10, -4 }, { -1608, 10, -3 }, { 6216, 10, -4 }, { 14583, 10, -4 }, { 39134, 10, -4 }, { 46076, 10, -4 }, { -33926, 10, -4 }, { -28237, 10, -4 }, { -10087, 10, -4 }, { -17776, 10, -4 }, { -20709, 10, -4 }, { -3915, 10, -4 } }, z { { 9039, 10, -4 }, { -10239, 10, -4 }, { 6827, 10, -4 }, { -25058, 10, -4 }, { 12212, 10, -4 }, { -22933, 10, -4 }, { -18534, 10, -4 }, { 12676, 10, -4 }, { -10909, 10, -4 }, { 26544, 10, -4 }, { 10348, 10, -4 }, { 5362, 10, -4 }, { 6439, 10, -4 }, { 4449, 10, -4 }, { -10484, 10, -4 }, { 1442, 10, -4 }, { 13368, 10, -4 }, { 2401, 10, -4 }, { -6254, 10, -4 }, { 678, 10, -3 }, { -16236, 10, -4 }, { 1163, 10, -3 }, { -14338, 10, -4 }, { -9724, 10, -4 }, { 15192, 10, -4 }, { 9893, 10, -4 }, { -12413, 10, -4 }, { -16259, 10, -4 }, { -2572, 10, -4 }, { 15183, 10, -4 }, { 2258, 10, -3 }, { -2852, 10, -4 }, { -13524, 10, -4 }, { -149, 10, -4 }, { 20414, 10, -4 }, { 9129, 10, -4 }, { -2498, 10, -4 }, { 12766, 10, -4 }, { -1856, 10, -4 }, { 11619, 10, -4 }, { -25739, 10, -4 }, { 2092, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0365E20B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 258231, 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 { 81344, 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 { "10064457 181 17979632664861200505", "10708813 3 17977936118524731687", "12156800 1 16326034951380290313", "12467345 10 15410900635141670150", "12596599 1 17774706649991278518", "13402501 40 17968083236051487353", "15003188 3 18041286491478410123", "15635459 17 18261106361866430299", "15664445 248 14059566931764912287", "20397935 3 16732710453794219011", "20600515 1 17603589586340277051", "23557571 272 17896038741447807090", "238 59 18049686828511810421", "35225 105 17118054352729502401", "445580 42 16968857767413773146", "5282274 181 18118686758038290979", "539174 4 17274521149436329542", "6287921 2 18271533086520504671", "84936 31 18340774844237874819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44085, 10, -2 }, { 628, 10, -2 }, { 42, 10, -1 }, { 22, 10, -1 }, { 551, 10, -2 }, { 46, 10, -2 }, { 44, 10, -2 }, { -231, 10, -2 }, { -222, 10, -2 }, { -397, 10, -2 }, { 37, 10, -2 }, { 66, 10, -2 }, { -15, 10, -2 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 885056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 165, 65, 7, 117, 156, 44, 31, 88, 104, 143, 175, 54, 39, 142, 75, 94, 169, 162, 85, 177, 52, 42, 115, 139, 135, 116, 100, 41, 121, 70, 170, 73, 40, 140, 45, 12, 114, 122, 106, 17, 83, 58, 91, 155, 72, 108, 30, 130, 93, 131, 125, 62, 38, 173, 28, 113, 123, 153, 74, 10, 102, 57, 23, 46, 134, 76, 81, 61, 43, 146, 84, 3, 118, 110, 99, 160, 107, 129, 151, 69, 82, 171, 50, 53, 120, 126, 136, 60, 101, 149, 33, 164, 80, 35, 49, 86, 14, 138, 87, 56, 172, 6, 51, 98, 163, 133, 34, 36, 168, 90, 119, 92, 144, 78, 150, 112, 66, 145, 158, 15, 27, 147, 124, 71, 29, 176, 59, 32, 166, 55, 127, 157, 141, 77, 18, 4, 167, 109, 47, 48, 8, 159, 13, 95, 16, 11, 154, 128, 25, 9, 97, 21, 103, 20, 26, 67, 105, 132, 63, 111, 79, 22, 137, 148, 19, 68, 37, 174, 161, 24, 5, 2, 152, 64, 96, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.3", "10 -0.57", "11 -0.99", "12 -0.99", "13 -0.99", "14 0.33", "15 0.06", "16 0.33", "17 0.06", "18 0.33", "19 0.06", "2 -0.3", "20 0.66", "21 0.66", "22 0.66", "23 0.66", "24 0.66", "25 0.66", "3 -0.57", "35 0.36", "36 0.36", "37 0.36", "38 0.36", "39 0.36", "4 -0.57", "40 0.36", "41 0.5", "42 0.5", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.65", "9 -0.57" } }, { 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 { 13, 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 { "16", "1 10 acceptor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 13 cation", "1 13 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 9 24 anion", "3 8 10 25 anion" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }