PC-Compounds ::= { { id { id cid 3899546 }, 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 }, element { o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 10, 11, 18, 6, 12, 26, 7, 18, 30, 7, 10, 11, 9, 10, 13, 11, 14, 15, 27, 28, 16, 29, 17, 31, 20, 21, 17, 32, 33, 19, 24, 34, 35, 22, 36, 23, 37, 25, 38, 25, 39, 40, 41, 42, 43 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2755, 10, -4 }, { -31672, 10, -4 }, { -13664, 10, -4 }, { 1159, 10, -3 }, { -6872, 10, -4 }, { -1191, 10, -4 }, { -10015, 10, -4 }, { -18704, 10, -4 }, { -27715, 10, -4 }, { -5109, 10, -4 }, { -23784, 10, -4 }, { 21272, 10, -4 }, { -22569, 10, -4 }, { -40602, 10, -4 }, { 33246, 10, -4 }, { -35413, 10, -4 }, { -44418, 10, -4 }, { -8902, 10, -4 }, { -4432, 10, -4 }, { 43911, 10, -4 }, { 33494, 10, -4 }, { 55018, 10, -4 }, { 44602, 10, -4 }, { -6189, 10, -4 }, { 55363, 10, -4 }, { 15231, 10, -4 }, { 24374, 10, -4 }, { 17216, 10, -4 }, { -15736, 10, -4 }, { -5262, 10, -4 }, { -47804, 10, -4 }, { -38391, 10, -4 }, { -54415, 10, -4 }, { -10254, 10, -4 }, { 612, 10, -3 }, { 43737, 10, -4 }, { 25154, 10, -4 }, { 63394, 10, -4 }, { 44869, 10, -4 }, { -372, 10, -4 }, { -2843, 10, -4 }, { -16692, 10, -4 }, { 6401, 10, -3 } }, y { { 20991, 10, -4 }, { -11692, 10, -4 }, { -31931, 10, -4 }, { -394, 10, -3 }, { -21442, 10, -4 }, { -524, 10, -4 }, { -8577, 10, -4 }, { 18062, 10, -4 }, { 9564, 10, -4 }, { 13445, 10, -4 }, { -4181, 10, -4 }, { -8226, 10, -4 }, { 31121, 10, -4 }, { 14082, 10, -4 }, { 868, 10, -4 }, { 35598, 10, -4 }, { 2709, 10, -3 }, { -32333, 10, -4 }, { -45236, 10, -4 }, { -1987, 10, -4 }, { 12016, 10, -4 }, { 645, 10, -3 }, { 20452, 10, -4 }, { -57338, 10, -4 }, { 17668, 10, -4 }, { 1035, 10, -4 }, { -18494, 10, -4 }, { -8578, 10, -4 }, { 37956, 10, -4 }, { -23178, 10, -4 }, { 7634, 10, -4 }, { 45727, 10, -4 }, { 30585, 10, -4 }, { -46616, 10, -4 }, { -44234, 10, -4 }, { -10687, 10, -4 }, { 14287, 10, -4 }, { 4288, 10, -4 }, { 29193, 10, -4 }, { -56264, 10, -4 }, { -66412, 10, -4 }, { -58665, 10, -4 }, { 2424, 10, -3 } }, z { { -12463, 10, -4 }, { 1204, 10, -3 }, { -13261, 10, -4 }, { -6726, 10, -4 }, { 6392, 10, -4 }, { -3236, 10, -4 }, { 2916, 10, -4 }, { -3469, 10, -4 }, { 2899, 10, -4 }, { -6823, 10, -4 }, { 6407, 10, -4 }, { 2906, 10, -4 }, { -6747, 10, -4 }, { 6007, 10, -4 }, { 2751, 10, -4 }, { -3645, 10, -4 }, { 272, 10, -3 }, { -1944, 10, -4 }, { 4694, 10, -4 }, { -5675, 10, -4 }, { 11033, 10, -4 }, { -5822, 10, -4 }, { 10885, 10, -4 }, { -4298, 10, -4 }, { 2458, 10, -4 }, { -14818, 10, -4 }, { 609, 10, -4 }, { 13106, 10, -4 }, { -11718, 10, -4 }, { 16283, 10, -4 }, { 10973, 10, -4 }, { -6199, 10, -4 }, { 513, 10, -3 }, { 13876, 10, -4 }, { 7484, 10, -4 }, { -1218, 10, -3 }, { 17615, 10, -4 }, { -12388, 10, -4 }, { 17326, 10, -4 }, { -13513, 10, -4 }, { 822, 10, -4 }, { -7097, 10, -4 }, { 2342, 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 "003B809A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917259, 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 { 50769, 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 { "10319926 262 18410563008307157336", "10411042 1 17617379919185916810", "1100329 8 17976257160359525643", "11014199 57 17833272304369733106", "11115154 58 17340659175530893135", "11265709 11 17761491791256811402", "11720765 8 16979253083630531423", "12173636 292 18409442566364796132", "12390115 104 18341346508416663488", "12788726 201 18196349619326287991", "13004483 165 17909252925683484982", "13140716 1 17831023785562857163", "13540713 4 17537452721713338769", "13757389 114 18265070174309537206", "138480 1 17329990196760952874", "13955234 65 17906457628165530179", "140371 6 18122061176451635262", "14787075 74 18201147781181049169", "14790565 3 18337676317286403724", "15042514 8 18193283120378011731", "15230672 131 18336552604541600278", "16087824 20 18338233899454267367", "18785283 64 17903635181405988098", "21033648 29 18343014484862619336", "21120745 212 17833279987892126700", "21796203 349 16675024856007377746", "23227448 37 18340766056788002508", "23559900 14 17761205518964355971", "283562 15 18341325665599408003", "3298306 158 18124322605840662358", "350125 39 18045784486205055344", "3729539 64 17910412588882123614", "376196 1 17898841358206693317", "5104073 3 18260546693595279304", "5265222 85 18263947466159871438", "5385378 56 18123480367122594089", "59755656 520 18410286987406058372", "6442390 28 18410575046251154788", "7364860 26 17690559689372280119", "77188 2 17402329772592528783", "7808743 9 18336826498394572592", "9981440 41 18336827485809146737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48692, 10, -2 }, { 948, 10, -2 }, { 597, 10, -2 }, { 102, 10, -2 }, { 1113, 10, -2 }, { 1054, 10, -2 }, { -1, 10, -2 }, { -1085, 10, -2 }, { -123, 10, -2 }, { -453, 10, -2 }, { 83, 10, -2 }, { 13, 10, -2 }, { -6, 10, -2 }, { 77, 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 { 1059462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 18, 23, 7, 12, 8, 21, 3, 19, 5, 13, 2, 28, 11, 10, 20, 22, 15, 30, 24, 26, 29, 16, 27, 14, 17, 25, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.47", "11 0.47", "12 0.51", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.57", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 -0.15", "26 0.4", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "43 0.15", "5 -0.54", "6 0.11", "7 0.12", "8 0.09", "9 0.09" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 15 20 21 22 23 25 rings", "6 6 7 8 9 10 11 rings", "6 8 9 13 14 16 17 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 19 } } }