PC-Compounds ::= { { id { id cid 6439776 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 5, 6, 12, 52, 22, 23, 22, 6, 7, 24, 9, 25, 8, 26, 27, 10, 28, 29, 11, 30, 15, 31, 32, 12, 33, 13, 34, 14, 35, 36, 16, 37, 38, 19, 39, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 49, 50, 51, 21, 47, 48, 22, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 34, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 30, right 11, rtop 33, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { -47148, 10, -4 }, { -10686, 10, -4 }, { 9018, 10, -3 }, { 78843, 10, -4 }, { -56292, 10, -4 }, { -44255, 10, -4 }, { -69781, 10, -4 }, { -76501, 10, -4 }, { -33413, 10, -4 }, { -77831, 10, -4 }, { -22243, 10, -4 }, { -11424, 10, -4 }, { 2064, 10, -4 }, { 13476, 10, -4 }, { -84835, 10, -4 }, { 27125, 10, -4 }, { 3879, 10, -3 }, { 52249, 10, -4 }, { -86472, 10, -4 }, { 63502, 10, -4 }, { 77046, 10, -4 }, { 81821, 10, -4 }, { 95786, 10, -4 }, { -56381, 10, -4 }, { -45861, 10, -4 }, { -7605, 10, -3 }, { -69297, 10, -4 }, { -70652, 10, -4 }, { -86409, 10, -4 }, { -34811, 10, -4 }, { -67962, 10, -4 }, { -83472, 10, -4 }, { -20815, 10, -4 }, { -13801, 10, -4 }, { 46, 10, -2 }, { 1356, 10, -4 }, { 1121, 10, -3 }, { 14144, 10, -4 }, { -79074, 10, -4 }, { -94719, 10, -4 }, { 26323, 10, -4 }, { 29523, 10, -4 }, { 39464, 10, -4 }, { 36616, 10, -4 }, { 5435, 10, -3 }, { 51623, 10, -4 }, { 64134, 10, -4 }, { 61126, 10, -4 }, { -92476, 10, -4 }, { -91504, 10, -4 }, { -76746, 10, -4 }, { -19194, 10, -4 }, { 84639, 10, -4 }, { 76292, 10, -4 }, { 87841, 10, -4 }, { 101854, 10, -4 }, { 102215, 10, -4 } }, y { { 25183, 10, -4 }, { -5717, 10, -4 }, { 8084, 10, -4 }, { 2196, 10, -4 }, { 14148, 10, -4 }, { 14576, 10, -4 }, { 17467, 10, -4 }, { 5513, 10, -4 }, { 4859, 10, -4 }, { -6488, 10, -4 }, { 7125, 10, -4 }, { -3086, 10, -4 }, { 2172, 10, -4 }, { -781, 10, -3 }, { -1819, 10, -3 }, { -2594, 10, -4 }, { -12447, 10, -4 }, { -651, 10, -3 }, { -30028, 10, -4 }, { -16826, 10, -4 }, { -11314, 10, -4 }, { 299, 10, -4 }, { 19386, 10, -4 }, { 7834, 10, -4 }, { 16762, 10, -4 }, { 20884, 10, -4 }, { 25776, 10, -4 }, { 2616, 10, -4 }, { 8581, 10, -4 }, { -4899, 10, -4 }, { -9881, 10, -4 }, { -356, 10, -3 }, { 16858, 10, -4 }, { -12526, 10, -4 }, { 11484, 10, -4 }, { 453, 10, -3 }, { -17118, 10, -4 }, { -10352, 10, -4 }, { -21326, 10, -4 }, { -15048, 10, -4 }, { 551, 10, -4 }, { 644, 10, -3 }, { -15878, 10, -4 }, { -2129, 10, -3 }, { 2304, 10, -4 }, { -31, 10, -2 }, { -20198, 10, -4 }, { -25637, 10, -4 }, { -27298, 10, -4 }, { -38279, 10, -4 }, { -33632, 10, -4 }, { -9552, 10, -4 }, { -19186, 10, -4 }, { -8074, 10, -4 }, { 26141, 10, -4 }, { 16093, 10, -4 }, { 2472, 10, -3 } }, z { { 3274, 10, -4 }, { 19517, 10, -4 }, { -7079, 10, -4 }, { 12126, 10, -4 }, { 3034, 10, -4 }, { -5924, 10, -4 }, { -2115, 10, -4 }, { -9005, 10, -4 }, { -3647, 10, -4 }, { 376, 10, -4 }, { 3444, 10, -4 }, { 5527, 10, -4 }, { 423, 10, -4 }, { 2714, 10, -4 }, { -6524, 10, -4 }, { -1905, 10, -4 }, { -694, 10, -4 }, { -4919, 10, -4 }, { 2879, 10, -4 }, { -3572, 10, -4 }, { -8025, 10, -4 }, { 413, 10, -4 }, { -318, 10, -4 }, { 11815, 10, -4 }, { -16428, 10, -4 }, { 6208, 10, -4 }, { -9264, 10, -4 }, { -17822, 10, -4 }, { -12557, 10, -4 }, { -8232, 10, -4 }, { 3712, 10, -4 }, { 9314, 10, -4 }, { 8087, 10, -4 }, { 485, 10, -4 }, { 5662, 10, -4 }, { -10269, 10, -4 }, { -263, 10, -3 }, { 1336, 10, -3 }, { -15307, 10, -4 }, { -10075, 10, -4 }, { -12389, 10, -4 }, { 3848, 10, -4 }, { 9704, 10, -4 }, { -6809, 10, -4 }, { 124, 10, -3 }, { -15323, 10, -4 }, { 6847, 10, -4 }, { -9655, 10, -4 }, { 11616, 10, -4 }, { -2257, 10, -4 }, { 6379, 10, -4 }, { 22263, 10, -4 }, { -7436, 10, -4 }, { -18473, 10, -4 }, { 2993, 10, -4 }, { 817, 10, -3 }, { -7369, 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 "0062436000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 142832, 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 { 30446, 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 { "10076449 9 17703791436056032427", "10162869 55 17603867831971229406", "11135609 127 18187370987143978804", "11315181 36 18341050732127064097", "11443803 9 17531241773057483706", "11828042 226 17774156941981889024", "12082328 90 18201438026338001653", "12838862 33 16008744727877850354", "13422730 43 18261106370466947003", "14142895 15 18341894121642731452", "14150023 24 13839982213823222593", "14202775 3 18201443511608364414", "14251764 18 17603305929747020578", "14251764 46 17894915100593340317", "14671636 106 18411699924510045855", "15461852 350 18409452483618355871", "15510794 2 18341335522702729574", "15716309 27 8430303637489562976", "16120349 18 18113338635530302860", "17686467 74 18410570708603711345", "1818759 1 14692572126246046636", "18335252 98 18131072623697985671", "20621476 8 9367344838264518599", "21049683 271 18131067134693150856", "21095123 145 17418092139924042151", "21150785 3 17917709076633957324", "22224240 67 17894632526611573042", "246663 6 12679456483083625948", "28498 318 11602540910201045946", "395649 100 18040437728827131083", "437795 160 18261390078663179715", "54583773 228 18338239366044769404", "67123 10 18412263930518493614", "9995097 26 18343022207440189511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44985, 10, -2 }, { 3775, 10, -2 }, { 229, 10, -2 }, { 95, 10, -2 }, { 3117, 10, -2 }, { 36, 10, -2 }, { -22, 10, -2 }, { 292, 10, -2 }, { 541, 10, -2 }, { -435, 10, -2 }, { 3, 10, -2 }, { 7, 10, -2 }, { 8, 10, -2 }, { 65, 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 { 85155, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 61, 43, 34, 108, 74, 7, 28, 93, 72, 38, 25, 32, 12, 39, 90, 83, 16, 15, 70, 73, 86, 47, 45, 77, 10, 2, 41, 5, 106, 105, 30, 59, 11, 19, 48, 50, 13, 65, 37, 21, 89, 99, 60, 79, 18, 75, 102, 3, 88, 36, 85, 71, 55, 9, 52, 23, 84, 97, 4, 56, 103, 64, 49, 20, 76, 29, 95, 57, 51, 24, 17, 22, 44, 69, 80, 67, 101, 31, 87, 100, 107, 33, 54, 98, 14, 63, 78, 27, 81, 109, 53, 96, 62, 42, 58, 104, 46, 91, 66, 35, 82, 94, 8, 40, 6, 68, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.3", "11 -0.29", "12 0.42", "2 -0.68", "21 0.06", "22 0.66", "23 0.28", "24 0.1", "25 0.1", "3 -0.43", "30 0.15", "33 0.15", "4 -0.57", "5 -0.05", "52 0.4", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 156, 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 { "6", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "4 7 8 10 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }