PC-Compounds ::= { { id { id cid 5937406 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 3, 14, 16, 38, 12, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 37, 15, 17, 39, 18, 40, 18, 41, 42 }, order { 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, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 3, lbottom 10, right 14, rtop 2, rbottom 15, parity same, 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 }, conformers { { x { { 22027, 10, -4 }, { 29833, 10, -4 }, { 30995, 10, -4 }, { -23989, 10, -4 }, { -37372, 10, -4 }, { -12529, 10, -4 }, { -4912, 10, -3 }, { 1191, 10, -4 }, { -62363, 10, -4 }, { 12926, 10, -4 }, { -7357, 10, -3 }, { 26459, 10, -4 }, { -86676, 10, -4 }, { 33805, 10, -4 }, { 46918, 10, -4 }, { 37564, 10, -4 }, { 54346, 10, -4 }, { 49555, 10, -4 }, { -24511, 10, -4 }, { -22015, 10, -4 }, { -36586, 10, -4 }, { -39477, 10, -4 }, { -12235, 10, -4 }, { -14471, 10, -4 }, { -50223, 10, -4 }, { -46771, 10, -4 }, { 605, 10, -4 }, { 3229, 10, -4 }, { -65035, 10, -4 }, { -61169, 10, -4 }, { 13021, 10, -4 }, { 1091, 10, -3 }, { -70822, 10, -4 }, { -74974, 10, -4 }, { -89879, 10, -4 }, { -94548, 10, -4 }, { -85689, 10, -4 }, { 20815, 10, -4 }, { 50957, 10, -4 }, { 33191, 10, -4 }, { 64034, 10, -4 }, { 55671, 10, -4 } }, y { { -30102, 10, -4 }, { 13053, 10, -4 }, { -2232, 10, -3 }, { -3519, 10, -4 }, { -2189, 10, -4 }, { -5913, 10, -4 }, { 931, 10, -4 }, { -6978, 10, -4 }, { 2991, 10, -4 }, { -10251, 10, -4 }, { 6779, 10, -4 }, { -10682, 10, -4 }, { 9212, 10, -4 }, { 425, 10, -4 }, { -279, 10, -4 }, { 24267, 10, -4 }, { 10832, 10, -4 }, { 23741, 10, -4 }, { -118, 10, -2 }, { 5618, 10, -4 }, { 5785, 10, -4 }, { -11468, 10, -4 }, { 2239, 10, -4 }, { -15147, 10, -4 }, { -7223, 10, -4 }, { 9978, 10, -4 }, { -14644, 10, -4 }, { 2491, 10, -4 }, { -6183, 10, -4 }, { 10908, 10, -4 }, { -3026, 10, -4 }, { -19822, 10, -4 }, { 15841, 10, -4 }, { -1214, 10, -4 }, { 242, 10, -4 }, { 11888, 10, -4 }, { 17392, 10, -4 }, { 1429, 10, -3 }, { -9674, 10, -4 }, { 33434, 10, -4 }, { 10417, 10, -4 }, { 32549, 10, -4 } }, z { { 5151, 10, -4 }, { -5354, 10, -4 }, { 186, 10, -3 }, { 285, 10, -3 }, { -4467, 10, -4 }, { -7019, 10, -4 }, { 4849, 10, -4 }, { -261, 10, -4 }, { -2534, 10, -4 }, { -9623, 10, -4 }, { 7159, 10, -4 }, { -2863, 10, -4 }, { -153, 10, -4 }, { -1178, 10, -4 }, { 5423, 10, -4 }, { -3502, 10, -4 }, { 7147, 10, -4 }, { 2514, 10, -4 }, { 10017, 10, -4 }, { 8583, 10, -4 }, { -11963, 10, -4 }, { -9928, 10, -4 }, { -14354, 10, -4 }, { -12614, 10, -4 }, { 12104, 10, -4 }, { 10596, 10, -4 }, { 7567, 10, -4 }, { 4903, 10, -4 }, { -7915, 10, -4 }, { -1003, 10, -3 }, { -17886, 10, -4 }, { -14645, 10, -4 }, { 12683, 10, -4 }, { 14528, 10, -4 }, { -5549, 10, -4 }, { 6964, 10, -4 }, { -7361, 10, -4 }, { -9765, 10, -4 }, { 9046, 10, -4 }, { -7242, 10, -4 }, { 11998, 10, -4 }, { 4003, 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 "005A98FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 279987, 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 { 20297, 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 { "10411042 1 17978510828853840830", "10688039 33 17749103379035296348", "125118 31 18335424531017263349", "13167372 99 18270965644252545481", "13533116 47 18115027390363300299", "13668630 136 11241964872065036025", "13685833 64 8862946074035552853", "13955234 65 18262514793265161034", "14251732 16 18411421748247391043", "14251757 52 18341050732084872785", "14251764 75 18120095245572374356", "14429380 56 18410844487325893933", "14461889 52 18187369882756881731", "15048467 5 18202563990848636389", "15183329 4 17275106129126565697", "15348495 7 17313675961630579761", "15475509 35 16443613590040629938", "155225 6 17973169709912901428", "17810953 82 18337111280269215476", "19427546 62 18410013264307896038", "20157964 124 18411420592373524803", "20281389 69 18335422319235284077", "21150785 3 14405183980633859937", "21344244 78 18127957625757567858", "221357 26 10952055545699567227", "22956985 138 13480788167514266440", "23081809 10 17489303054532768551", "23532345 1 18409169921941144194", "270888 7 18197497544463786368", "300161 21 18201999937125744871", "33532 11 8574710196653642849", "3472631 163 17632297933699772580", "4073 2 18260834847404559235", "4340502 62 17967250901465207003", "445580 126 18343293782358988800", "465052 167 10953734499955051576", "474 4 18410293657495465578", "59682541 52 16916523501297585572", "6438161 24 10735884936839365580", "8272917 22 18411699881343991118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 204, 10, -1 }, { 227, 10, -2 }, { 83, 10, -2 }, { 4657, 10, -2 }, { 31, 10, -2 }, { -2, 10, -2 }, { -1166, 10, -2 }, { 335, 10, -2 }, { -448, 10, -2 }, { 14, 10, -2 }, { -4, 10, -2 }, { 2, 10, -2 }, { -32, 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 { 694957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 212, 10, 0 } } } } }, 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, 6, 32, 411, 193, 533, 243, 183, 191, 130, 49, 64, 2, 199, 507, 467, 9, 473, 518, 377, 56, 266, 192, 12, 282, 506, 447, 40, 249, 483, 53, 7, 441, 80, 54, 92, 414, 38, 70, 228, 30, 293, 83, 200, 502, 20, 8, 168, 274, 358, 484, 258, 95, 404, 61, 25, 341, 29, 528, 137, 124, 170, 432, 424, 24, 44, 433, 234, 79, 435, 188, 14, 31, 253, 154, 292, 164, 223, 16, 3, 267, 23, 365, 269, 289, 132, 338, 21, 133, 407, 120, 147, 4, 67, 306, 346, 208, 317, 122, 146, 453, 19, 395, 171, 350 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.16", "10 0.14", "12 0.16", "14 0.1", "15 -0.15", "16 -0.05", "17 -0.15", "18 -0.15", "2 -0.6", "3 -0.13", "38 0.4", "39 0.15", "40 0.15", "41 0.15", "42 0.15" } }, { 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 { 92, 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 { "4", "1 13 hydrophobe", "1 2 cation", "1 2 donor", "6 2 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }