PC-Compounds ::= { { id { id cid 59242096 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 15, 24, 21, 25, 8, 10, 14, 8, 12, 9, 12, 12, 22, 23, 8, 9, 11, 13, 17, 18, 15, 26, 16, 27, 28, 29, 30, 16, 31, 19, 32, 20, 33, 21, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -32079, 10, -4 }, { 57945, 10, -4 }, { 5825, 10, -4 }, { -2469, 10, -4 }, { -24322, 10, -4 }, { -1079, 10, -3 }, { -16234, 10, -4 }, { -459, 10, -3 }, { -26113, 10, -4 }, { 19109, 10, -4 }, { -18214, 10, -4 }, { -12598, 10, -4 }, { -3791, 10, -3 }, { 307, 10, -3 }, { -30099, 10, -4 }, { -39955, 10, -4 }, { 21647, 10, -4 }, { 29623, 10, -4 }, { 34698, 10, -4 }, { 42674, 10, -4 }, { 45211, 10, -4 }, { -21187, 10, -4 }, { 1453, 10, -4 }, { -44518, 10, -4 }, { 59821, 10, -4 }, { -10618, 10, -4 }, { -45775, 10, -4 }, { 7505, 10, -4 }, { 6926, 10, -4 }, { -7646, 10, -4 }, { -49463, 10, -4 }, { 13618, 10, -4 }, { 28202, 10, -4 }, { 35957, 10, -4 }, { 50833, 10, -4 }, { -2331, 10, -3 }, { -30412, 10, -4 }, { -18343, 10, -4 }, { 2842, 10, -4 }, { 10118, 10, -4 }, { 1427, 10, -4 }, { -44382, 10, -4 }, { -45671, 10, -4 }, { -52965, 10, -4 }, { 70535, 10, -4 }, { 56971, 10, -4 }, { 54706, 10, -4 } }, y { { -35549, 10, -4 }, { -83, 10, -2 }, { -4167, 10, -4 }, { 16927, 10, -4 }, { 19087, 10, -4 }, { 37908, 10, -4 }, { -2602, 10, -4 }, { 365, 10, -3 }, { 579, 10, -3 }, { -5208, 10, -4 }, { -16493, 10, -4 }, { 23933, 10, -4 }, { -107, 10, -4 }, { -9564, 10, -4 }, { -22117, 10, -4 }, { -13912, 10, -4 }, { -3783, 10, -4 }, { -7668, 10, -4 }, { -482, 10, -3 }, { -8707, 10, -4 }, { -7283, 10, -4 }, { 46277, 10, -4 }, { 44037, 10, -4 }, { -40588, 10, -4 }, { -6742, 10, -4 }, { -23194, 10, -4 }, { 6107, 10, -4 }, { -3166, 10, -4 }, { -19773, 10, -4 }, { -10021, 10, -4 }, { -17548, 10, -4 }, { -1948, 10, -4 }, { -8725, 10, -4 }, { -363, 10, -3 }, { -10598, 10, -4 }, { 43403, 10, -4 }, { 4547, 10, -3 }, { 56853, 10, -4 }, { 42169, 10, -4 }, { 40097, 10, -4 }, { 54897, 10, -4 }, { -51444, 10, -4 }, { -38774, 10, -4 }, { -3671, 10, -3 }, { -7846, 10, -4 }, { 3288, 10, -4 }, { -14616, 10, -4 } }, z { { -1128, 10, -4 }, { -7486, 10, -4 }, { 11729, 10, -4 }, { 5432, 10, -4 }, { -449, 10, -3 }, { -845, 10, -4 }, { 1776, 10, -4 }, { 6144, 10, -4 }, { -3629, 10, -4 }, { 6834, 10, -4 }, { 2624, 10, -4 }, { 85, 10, -4 }, { -8107, 10, -4 }, { 25109, 10, -4 }, { -1929, 10, -4 }, { -73, 10, -2 }, { -6809, 10, -4 }, { 15664, 10, -4 }, { -1162, 10, -3 }, { 10852, 10, -4 }, { -2789, 10, -4 }, { -6469, 10, -4 }, { 3886, 10, -4 }, { -5987, 10, -4 }, { -21546, 10, -4 }, { 655, 10, -3 }, { -12352, 10, -4 }, { 32831, 10, -4 }, { 2616, 10, -3 }, { 27392, 10, -4 }, { -11048, 10, -4 }, { -13901, 10, -4 }, { 26372, 10, -4 }, { -22327, 10, -4 }, { 17776, 10, -4 }, { -16826, 10, -4 }, { -614, 10, -4 }, { -6577, 10, -4 }, { 14592, 10, -4 }, { -1541, 10, -4 }, { 2475, 10, -4 }, { -4571, 10, -4 }, { -16726, 10, -4 }, { -193, 10, -4 }, { -23518, 10, -4 }, { -24899, 10, -4 }, { -27185, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0387F67000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1274738, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30479, 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 18265605662379724227", "107951 10 17983859969574417365", "11049842 53 17619050743025956186", "11056379 131 18340210674429326212", "11477941 20 18341339967946396012", "11488393 25 17399807484233394650", "11640471 11 17606403138107206112", "12173636 292 17906157469743913237", "12236239 1 17676767582716593090", "12553582 1 18337379509555891491", "12714826 92 18060416898210778154", "12788726 201 18261674779128479875", "13009979 54 17680114457504616835", "13583140 156 17772443756826012242", "13757389 114 18342184319766845301", "14251757 5 18409165481108386645", "14790565 3 18051689941589156225", "14955137 171 18263097638081525651", "15324884 4 17915152797830042571", "15475509 8 18272367552037921717", "15842332 3 17751632166074763682", "15961568 22 18265887133599817192", "16752209 62 18120915245086043761", "17818456 19 17687165510215523202", "1813 80 18198905992566612555", "19319366 153 17604982621061408811", "20101258 96 18336838584094310049", "20505436 4 17680440948439257448", "20600515 1 18051939706779330561", "20775438 99 17112397374001044783", "21033650 10 18118988918331691350", "21065201 7 18271519785428444306", "21344244 246 17763187242924401596", "21756936 100 17534089414127000520", "22393880 68 18126856984849006158", "22620623 9 18130213853223475173", "23557571 272 18201999876721902424", "23559900 14 18341606040689918536", "23598288 3 18115869590294060195", "24893989 43 16183174538465264877", "255183 451 18054229010274194903", "312425 83 18122084017767755958", "4280585 95 18339065099087422282", "531348 171 18193853535496381022", "5385378 56 9005689119003347063", "59755656 520 17699300870989806384", "621550 5 17917430968563389378", "6669772 16 17260474093997361876", "6700243 42 17842592654380340604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48283, 10, -2 }, { 993, 10, -2 }, { 496, 10, -2 }, { 151, 10, -2 }, { 1258, 10, -2 }, { 577, 10, -2 }, { 37, 10, -2 }, { -869, 10, -2 }, { -536, 10, -2 }, { -78, 10, -1 }, { -69, 10, -2 }, { 189, 10, -2 }, { -55, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1042056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 7, 12, 3, 10, 1, 6, 11, 9, 8, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.36", "10 0.1", "11 -0.15", "12 0.72", "13 -0.15", "14 0.37", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.37", "23 0.37", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.62", "5 -0.62", "6 -0.84", "8 0.41", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "4 4 5 6 12 cation", "6 10 17 18 19 20 21 rings", "6 4 5 7 8 9 12 rings", "6 7 9 11 13 15 16 rings" } } }, count { heavy-atom 25, 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 1 } } }