PC-Compounds ::= { { id { id cid 43737546 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 16, 5, 6, 23, 7, 19, 16, 18, 34, 7, 9, 22, 11, 12, 15, 10, 13, 14, 24, 25, 26, 16, 27, 28, 13, 29, 14, 30, 31, 32, 17, 33, 20, 35, 21, 36, 37, 20, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 9, below 22, 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 { { -4069, 10, -3 }, { 21402, 10, -4 }, { 30417, 10, -4 }, { -46968, 10, -4 }, { 31139, 10, -4 }, { 7516, 10, -4 }, { 32419, 10, -4 }, { -1995, 10, -3 }, { 44341, 10, -4 }, { -34633, 10, -4 }, { 2751, 10, -4 }, { -145, 10, -3 }, { -10983, 10, -4 }, { -15183, 10, -4 }, { 35517, 10, -4 }, { -40958, 10, -4 }, { 36633, 10, -4 }, { -53701, 10, -4 }, { 31584, 10, -4 }, { 34646, 10, -4 }, { -43849, 10, -4 }, { 28247, 10, -4 }, { 24397, 10, -4 }, { 483, 10, -2 }, { 43045, 10, -4 }, { 51931, 10, -4 }, { -36652, 10, -4 }, { -39816, 10, -4 }, { 9203, 10, -4 }, { 2138, 10, -4 }, { -14584, 10, -4 }, { -22065, 10, -4 }, { 37065, 10, -4 }, { -46615, 10, -4 }, { 3905, 10, -3 }, { -6056, 10, -3 }, { -5959, 10, -3 }, { 29937, 10, -4 }, { 35465, 10, -4 }, { -36978, 10, -4 }, { -37823, 10, -4 }, { -49145, 10, -4 } }, y { { 311, 10, -4 }, { -17814, 10, -4 }, { 6489, 10, -4 }, { 7732, 10, -4 }, { -11588, 10, -4 }, { -16607, 10, -4 }, { 3098, 10, -4 }, { -14221, 10, -4 }, { -1918, 10, -3 }, { -12946, 10, -4 }, { -9077, 10, -4 }, { -22943, 10, -4 }, { -7884, 10, -4 }, { -21749, 10, -4 }, { 12165, 10, -4 }, { -1076, 10, -4 }, { 25578, 10, -4 }, { 19755, 10, -4 }, { 19616, 10, -4 }, { 29457, 10, -4 }, { 30882, 10, -4 }, { -12644, 10, -4 }, { -22672, 10, -4 }, { -18797, 10, -4 }, { -2973, 10, -3 }, { -14903, 10, -4 }, { -12591, 10, -4 }, { -21951, 10, -4 }, { -3904, 10, -4 }, { -28835, 10, -4 }, { -197, 10, -3 }, { -2672, 10, -3 }, { 9044, 10, -4 }, { 5878, 10, -4 }, { 32994, 10, -4 }, { 22739, 10, -4 }, { 17494, 10, -4 }, { 2212, 10, -3 }, { 39855, 10, -4 }, { 28115, 10, -4 }, { 33196, 10, -4 }, { 39973, 10, -4 } }, z { { 1406, 10, -3 }, { 3407, 10, -4 }, { 11355, 10, -4 }, { -7021, 10, -4 }, { -5018, 10, -4 }, { 1256, 10, -4 }, { -1578, 10, -4 }, { -3001, 10, -4 }, { -3879, 10, -4 }, { -5276, 10, -4 }, { -9475, 10, -4 }, { 9859, 10, -4 }, { -11603, 10, -4 }, { 7731, 10, -4 }, { -11586, 10, -4 }, { 1859, 10, -4 }, { -8095, 10, -4 }, { -2698, 10, -4 }, { 1437, 10, -3 }, { 5109, 10, -4 }, { 225, 10, -4 }, { -15553, 10, -4 }, { 11794, 10, -4 }, { 6338, 10, -4 }, { -654, 10, -3 }, { -10522, 10, -4 }, { -16054, 10, -4 }, { -1728, 10, -4 }, { -16484, 10, -4 }, { 1826, 10, -3 }, { -19981, 10, -4 }, { 14517, 10, -4 }, { -21858, 10, -4 }, { -16999, 10, -4 }, { -15649, 10, -4 }, { -10687, 10, -4 }, { 6253, 10, -4 }, { 24797, 10, -4 }, { 8057, 10, -4 }, { 8287, 10, -4 }, { -8623, 10, -4 }, { 3236, 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 "029B61CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 549652, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18129665329986125488", "10928967 22 10375330975030318613", "11089746 13 18338508639151559783", "11405975 8 18334855047801412914", "11595378 159 15936403399541869525", "12173636 292 18269548506560565295", "12596602 18 16805885229287909089", "12633257 1 17315053679648727416", "13878862 14 17753587089354239333", "13965767 371 17895459423780085684", "14251764 38 18341053995753966025", "14466204 15 18047463431422556562", "14848178 5 8430322299080467457", "14848178 96 18409445886511828173", "15238133 3 18408601453524193314", "15239154 128 18411138047854934111", "15295992 7 18259989266600723426", "15342816 4 11815897833897827310", "15475509 84 17177139405966104633", "17868525 174 18264482880629252770", "17959699 21 18413106143704011275", "18186145 218 18260821605434933486", "20832881 197 18190744133429045506", "21033648 29 18259707804587613641", "21475661 188 18336825299591781557", "21503847 285 18335983090801386366", "21734292 116 18411417293971127377", "21864079 5 18408878551401773771", "22289505 5 18272093769152602358", "23559900 14 18342455911612714730", "2838139 119 18268140973517245261", "338550 245 18335703801879296028", "3472631 163 18127407857570395949", "474 4 18335980960249824103", "495365 180 18131347561834581358", "5104073 3 18186518830101329203", "5895379 119 17202502017210319728", "59124914 9 18190745219865237219", "633830 44 18408877438931871927", "76465 3 10375609082857475334", "7808743 9 17974573799430529876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41136, 10, -2 }, { 112, 10, -1 }, { 361, 10, -2 }, { 12, 10, -1 }, { 846, 10, -2 }, { 212, 10, -2 }, { -15, 10, -2 }, { 789, 10, -2 }, { 53, 10, -2 }, { -6, 10, -1 }, { -42, 10, -2 }, { -38, 10, -2 }, { 12, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 857657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2323, 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, 92, 137, 80, 37, 48, 13, 53, 96, 99, 60, 109, 121, 117, 61, 133, 16, 103, 27, 63, 41, 70, 56, 113, 81, 67, 36, 128, 111, 88, 38, 107, 44, 78, 39, 12, 136, 30, 84, 75, 123, 112, 73, 125, 15, 21, 54, 34, 8, 40, 66, 64, 89, 122, 114, 82, 116, 43, 71, 32, 51, 5, 57, 33, 14, 127, 94, 95, 126, 98, 86, 134, 90, 101, 85, 55, 135, 49, 19, 29, 65, 10, 119, 4, 76, 93, 22, 7, 77, 50, 130, 120, 100, 23, 118, 25, 108, 6, 110, 106, 124, 9, 52, 74, 69, 129, 2, 115, 20, 46, 87, 68, 79, 26, 58, 91, 11, 47, 97, 24, 62, 18, 132, 104, 17, 45, 102, 83, 131, 42, 28, 105, 72, 59, 31, 35, 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 { "29", "1 -0.57", "10 0.2", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.57", "17 -0.15", "18 0.3", "19 0.16", "2 -0.87", "20 -0.15", "23 0.4", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "38 0.15", "39 0.15", "4 -0.73", "5 0.51", "6 0.1", "7 0.17", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 3 7 15 17 19 20 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }