PC-Compounds ::= { { id { id cid 53896292 }, 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 }, element { br, br, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 8, 10, 12, 26, 12, 6, 7, 13, 14, 8, 15, 16, 9, 17, 18, 10, 19, 11, 20, 21, 12, 22, 23, 24, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, 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 }, conformers { { x { { 8416, 10, -4 }, { 24729, 10, -4 }, { 26241, 10, -4 }, { 27108, 10, -4 }, { -17106, 10, -4 }, { -2868, 10, -4 }, { -27961, 10, -4 }, { 8414, 10, -4 }, { -4189, 10, -3 }, { 22244, 10, -4 }, { -52702, 10, -4 }, { 25376, 10, -4 }, { -18774, 10, -4 }, { -18182, 10, -4 }, { -1837, 10, -4 }, { -1855, 10, -4 }, { -27335, 10, -4 }, { -26228, 10, -4 }, { 5775, 10, -4 }, { -42463, 10, -4 }, { -43781, 10, -4 }, { 30232, 10, -4 }, { -52612, 10, -4 }, { -51284, 10, -4 }, { -62575, 10, -4 }, { 28327, 10, -4 } }, y { { 26482, 10, -4 }, { -10536, 10, -4 }, { 3211, 10, -4 }, { -17521, 10, -4 }, { 4799, 10, -4 }, { 494, 10, -4 }, { -3793, 10, -4 }, { 8451, 10, -4 }, { 328, 10, -4 }, { 1983, 10, -4 }, { -8415, 10, -4 }, { -5483, 10, -4 }, { 15249, 10, -4 }, { 4285, 10, -4 }, { 849, 10, -4 }, { -10063, 10, -4 }, { -2858, 10, -4 }, { -14342, 10, -4 }, { 10503, 10, -4 }, { -428, 10, -4 }, { 10799, 10, -4 }, { 9293, 10, -4 }, { -7665, 10, -4 }, { -18918, 10, -4 }, { -5285, 10, -4 }, { -1368, 10, -4 } }, z { { 1266, 10, -4 }, { -20979, 10, -4 }, { 17147, 10, -4 }, { 7956, 10, -4 }, { -3817, 10, -4 }, { -99, 10, -4 }, { 2697, 10, -4 }, { -6842, 10, -4 }, { -2086, 10, -4 }, { -6043, 10, -4 }, { 4062, 10, -4 }, { 6738, 10, -4 }, { -983, 10, -4 }, { -14725, 10, -4 }, { 10824, 10, -4 }, { -2932, 10, -4 }, { 13604, 10, -4 }, { 248, 10, -4 }, { -17283, 10, -4 }, { -13007, 10, -4 }, { 548, 10, -4 }, { -7743, 10, -4 }, { 14983, 10, -4 }, { 1324, 10, -4 }, { 523, 10, -4 }, { 25568, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0336646400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118732, 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 { 35581, 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 { "11543360 7 14996293556381854327", "12616999 72 17531539736139290710", "12932764 1 18114463461262245869", "13675066 3 17632301164332297703", "14251717 144 17967529065175119747", "14252887 29 18201725041532366934", "14344429 50 18335703883404053276", "177051 138 18186799162795839779", "20339313 130 18271815630917360285", "20369508 70 18261388979441487621", "20559304 39 18059583524194718305", "20645477 70 18341056328010118799", "20671657 53 18335703827975712049", "20711985 344 17979657648875741996", "20871998 22 18271812267878625588", "21524375 3 17476354375716034980", "21730867 7 16559033787445949302", "2255824 54 18188496911691334117", "522135 26 15574712500055005375", "7364860 26 18129669732428038316", "81228 2 17981888544851910996", "81539 233 18045783648186013628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2471, 10, -1 }, { 79, 10, -1 }, { 188, 10, -2 }, { 141, 10, -2 }, { 1351, 10, -2 }, { 123, 10, -2 }, { -1, 10, -2 }, { -346, 10, -2 }, { -118, 10, -2 }, { -154, 10, -2 }, { 35, 10, -2 }, { -168, 10, -2 }, { -47, 10, -2 }, { 49, 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 { 431711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 128, 57, 126, 42, 97, 160, 35, 28, 135, 84, 14, 200, 150, 168, 27, 148, 162, 2, 170, 165, 190, 83, 140, 103, 16, 29, 56, 116, 95, 185, 60, 149, 59, 163, 101, 119, 188, 25, 77, 69, 117, 114, 100, 9, 186, 94, 44, 71, 196, 187, 192, 171, 80, 151, 191, 5, 88, 139, 75, 198, 179, 172, 130, 159, 13, 76, 91, 184, 33, 141, 67, 177, 174, 78, 195, 176, 197, 18, 173, 110, 23, 74, 157, 8, 105, 107, 146, 3, 48, 112, 113, 43, 180, 54, 58, 61, 138, 11, 104, 108, 181, 96, 40, 125, 123, 182, 109, 167, 137, 142, 134, 22, 194, 49, 143, 21, 31, 6, 156, 106, 62, 122, 55, 98, 50, 189, 10, 183, 175, 199, 136, 7, 47, 153, 121, 24, 82, 87, 111, 70, 20, 102, 115, 26, 68, 66, 118, 34, 15, 36, 92, 158, 86, 99, 45, 4, 178, 51, 132, 90, 161, 131, 46, 166, 38, 129, 85, 169, 164, 147, 120, 193, 144, 89, 41, 127, 155, 19, 30, 32, 65, 63, 52, 133, 53, 12, 93, 73, 39, 124, 154, 17, 81, 145, 72, 152, 37, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.23", "10 0.29", "12 0.66", "2 -0.23", "26 0.5", "3 -0.65", "4 -0.57", "8 0.23" } }, { 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 { 6, 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 hydrophobe", "1 11 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 12 anion", "4 5 6 7 9 hydrophobe" } } }, count { heavy-atom 12, 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 1 } } }