PC-Compounds ::= { { id { id cid 54736741 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 11, 12, 37, 6, 8, 11, 5, 6, 19, 20, 7, 21, 22, 23, 24, 9, 25, 26, 10, 13, 15, 27, 28, 12, 16, 14, 14, 17, 29, 30, 31, 32, 33, 18, 34, 18, 35, 36 }, order { double, 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, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 3791, 10, -4 }, { 43718, 10, -4 }, { 4523, 10, -4 }, { -19277, 10, -4 }, { -33522, 10, -4 }, { -9028, 10, -4 }, { -43613, 10, -4 }, { 11976, 10, -4 }, { -58066, 10, -4 }, { 25062, 10, -4 }, { 9745, 10, -4 }, { 30795, 10, -4 }, { 6433, 10, -4 }, { 23591, 10, -4 }, { -68204, 10, -4 }, { 32069, 10, -4 }, { 1361, 10, -3 }, { 26398, 10, -4 }, { -16771, 10, -4 }, { -18989, 10, -4 }, { -33988, 10, -4 }, { -36178, 10, -4 }, { -9158, 10, -4 }, { -11898, 10, -4 }, { -40992, 10, -4 }, { -42893, 10, -4 }, { -60596, 10, -4 }, { -58963, 10, -4 }, { -3497, 10, -4 }, { 2771, 10, -3 }, { -67864, 10, -4 }, { -66215, 10, -4 }, { -78331, 10, -4 }, { 42125, 10, -4 }, { 9178, 10, -4 }, { 32004, 10, -4 }, { 46223, 10, -4 } }, y { { 30719, 10, -4 }, { 9442, 10, -4 }, { 7482, 10, -4 }, { 2451, 10, -4 }, { 1885, 10, -4 }, { 6706, 10, -4 }, { -1824, 10, -4 }, { -4624, 10, -4 }, { -2242, 10, -4 }, { -3967, 10, -4 }, { 20012, 10, -4 }, { 925, 10, -3 }, { -17204, 10, -4 }, { 20348, 10, -4 }, { -5226, 10, -4 }, { -1594, 10, -3 }, { -28948, 10, -4 }, { -2832, 10, -3 }, { -7268, 10, -4 }, { 9619, 10, -4 }, { -5473, 10, -4 }, { 11626, 10, -4 }, { 165, 10, -4 }, { 16588, 10, -4 }, { -11607, 10, -4 }, { 5443, 10, -4 }, { 739, 10, -3 }, { -9836, 10, -4 }, { -18368, 10, -4 }, { 30127, 10, -4 }, { 2418, 10, -4 }, { -14953, 10, -4 }, { -5417, 10, -4 }, { -15787, 10, -4 }, { -38567, 10, -4 }, { -37444, 10, -4 }, { 18705, 10, -4 } }, z { { 3346, 10, -4 }, { -9699, 10, -4 }, { 5302, 10, -4 }, { 231, 10, -4 }, { 5851, 10, -4 }, { 10701, 10, -4 }, { -5047, 10, -4 }, { 331, 10, -3 }, { -41, 10, -4 }, { -1923, 10, -4 }, { 2086, 10, -4 }, { -4917, 10, -4 }, { 6336, 10, -4 }, { -3168, 10, -4 }, { -1098, 10, -3 }, { -4256, 10, -4 }, { 4104, 10, -4 }, { -1234, 10, -4 }, { -414, 10, -3 }, { -8082, 10, -4 }, { 13967, 10, -4 }, { 1013, 10, -3 }, { 19495, 10, -4 }, { 14507, 10, -4 }, { -9264, 10, -4 }, { -13235, 10, -4 }, { 4549, 10, -4 }, { 7817, 10, -4 }, { 10553, 10, -4 }, { -5456, 10, -4 }, { -18807, 10, -4 }, { -15588, 10, -4 }, { -6834, 10, -4 }, { -8402, 10, -4 }, { 6509, 10, -4 }, { -3042, 10, -4 }, { -113, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343376500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 365834, 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 { 30469, 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 { "10378564 45 18262785282427100349", "10693767 8 18201445735926189454", "10967382 1 18337685160934919402", "11471102 20 18408608062724533339", "12107183 9 17838061399685559761", "12236239 1 17775010085188579201", "12730499 353 18262243330209832955", "13083527 12 18117264875235357674", "13167823 11 18272365400333432231", "13533116 47 18413386554167187955", "13836976 161 18261395593438007156", "13862211 1 18337393713224112570", "14251717 144 18409731755044696003", "14576447 43 18343866614915924773", "15475509 35 14404912336367733982", "15477762 27 18411699855130828779", "16945 1 18264796323443134376", "20388580 30 18342737373719873643", "20645477 70 18408038494706797091", "21285901 2 17822286864700705989", "21452121 199 18118391848662426322", "21521239 73 18202013114249024326", "221357 26 18335696114588982141", "221490 88 18336274525923794987", "22289505 5 18262227838252493741", "2334 1 17834697250481426544", "23596394 208 18114170909728519503", "23598291 2 18128830655037612529", "2748010 2 17907041786973563240", "2871803 45 18410297994885056781", "3060560 45 18336827597119723180", "33824 294 18408885152566073538", "4072396 5 18261381274576218112", "42630746 31 18412259549551728786", "46194498 28 17822009839568648445", "465052 167 18131633396503810807", "5281201 14 18187360996416525613", "54040823 5 18343305863901479927", "543358 83 18338802200266292577", "59682541 52 18264751230892639767", "6025842 7 18410290354544308765", "6327066 14 17899423270678532884", "7164475 11 18267588996250521689", "8272917 22 18411141325115401999", "960060 61 18412257338250193951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 1061, 10, -2 }, { 292, 10, -2 }, { 9, 10, -1 }, { 247, 10, -1 }, { 4, 10, -1 }, { -2, 10, -2 }, { 211, 10, -2 }, { -436, 10, -2 }, { -373, 10, -2 }, { 21, 10, -2 }, { 3, 10, -1 }, { -1, 10, -2 }, { -58, 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 { 733513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 42, 32, 31, 40, 43, 22, 4, 41, 35, 21, 20, 33, 38, 44, 29, 10, 23, 11, 26, 6, 37, 18, 5, 3, 15, 25, 28, 2, 19, 24, 34, 14, 9, 16, 30, 27, 8, 12, 7, 17, 36, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.03", "11 0.62", "12 0.05", "13 -0.15", "14 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.53", "29 0.15", "3 -0.48", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "6 0.3", "8 0.12" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 15 hydrophobe", "1 2 donor", "4 4 5 7 9 hydrophobe", "6 3 8 10 11 12 14 rings", "6 8 10 13 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }