PC-Compounds ::= { { id { id cid 40344 }, 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 }, element { cl, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 18, 10, 33, 11, 8, 11, 15, 9, 10, 8, 9, 13, 14, 12, 11, 23, 18, 19, 16, 24, 17, 25, 26, 27, 28, 17, 29, 20, 21, 30, 22, 31, 22, 32, 34 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 6, bottom 11, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -4154, 10, -4 }, { 25946, 10, -4 }, { -14588, 10, -4 }, { -2443, 10, -3 }, { -23788, 10, -4 }, { 1025, 10, -4 }, { -578, 10, -3 }, { -18597, 10, -4 }, { 399, 10, -3 }, { -12682, 10, -4 }, { -20639, 10, -4 }, { 18052, 10, -4 }, { -1453, 10, -4 }, { -26462, 10, -4 }, { -33459, 10, -4 }, { -9572, 10, -4 }, { -22022, 10, -4 }, { 28405, 10, -4 }, { 20646, 10, -4 }, { 41543, 10, -4 }, { 33786, 10, -4 }, { 44233, 10, -4 }, { -16725, 10, -4 }, { 8297, 10, -4 }, { -36415, 10, -4 }, { -43349, 10, -4 }, { -34108, 10, -4 }, { -30444, 10, -4 }, { -28494, 10, -4 }, { 12743, 10, -4 }, { 49676, 10, -4 }, { 35877, 10, -4 }, { -9388, 10, -4 }, { 54461, 10, -4 } }, y { { -45279, 10, -4 }, { 18993, 10, -4 }, { 32194, 10, -4 }, { 3024, 10, -3 }, { 6999, 10, -4 }, { 16645, 10, -4 }, { -6666, 10, -4 }, { -5437, 10, -4 }, { 4601, 10, -4 }, { 19503, 10, -4 }, { 19563, 10, -4 }, { 2038, 10, -4 }, { -18974, 10, -4 }, { -1709, 10, -3 }, { 6469, 10, -4 }, { -30246, 10, -4 }, { -29331, 10, -4 }, { 9493, 10, -4 }, { -7797, 10, -4 }, { 7075, 10, -4 }, { -10215, 10, -4 }, { -2779, 10, -4 }, { 1216, 10, -3 }, { -19801, 10, -4 }, { -16858, 10, -4 }, { 4151, 10, -4 }, { 16113, 10, -4 }, { -1045, 10, -4 }, { -3803, 10, -3 }, { -13543, 10, -4 }, { 1287, 10, -3 }, { -17834, 10, -4 }, { 38635, 10, -4 }, { -4649, 10, -4 } }, z { { -13287, 10, -4 }, { -13028, 10, -4 }, { -16292, 10, -4 }, { 7806, 10, -4 }, { 828, 10, -3 }, { -6176, 10, -4 }, { -2445, 10, -4 }, { 3287, 10, -4 }, { -2641, 10, -4 }, { -10071, 10, -4 }, { 2906, 10, -4 }, { 1622, 10, -4 }, { -7704, 10, -4 }, { 4218, 10, -4 }, { 19249, 10, -4 }, { -6917, 10, -4 }, { -849, 10, -4 }, { -3894, 10, -4 }, { 11092, 10, -4 }, { 121, 10, -4 }, { 15105, 10, -4 }, { 9619, 10, -4 }, { -17116, 10, -4 }, { -12468, 10, -4 }, { 8588, 10, -4 }, { 15176, 10, -4 }, { 24375, 10, -4 }, { 26615, 10, -4 }, { -67, 10, -4 }, { 15831, 10, -4 }, { -4147, 10, -4 }, { 22558, 10, -4 }, { -1119, 10, -3 }, { 12757, 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 "00009D9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808484, 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 { 35572, 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 { "10165383 225 17840060413965002736", "11578080 2 17977075166703460901", "12035758 1 17690279305249100722", "12173636 292 18272083864346315216", "12553582 1 17979068615644298494", "12633257 1 18130797766859540817", "13004483 165 18192977421616673683", "13140716 1 18266178533343089371", "13583140 156 17313386694902672985", "13931106 250 18193809691630959598", "14081887 123 17983276412383656048", "15230672 131 18196383529338328390", "15309172 13 18340485543519618560", "16110190 28 17975959992015934642", "16752209 62 18341033203410753455", "16945 1 18272096049178784521", "18785283 64 17763756390146255483", "20261772 1 18336274491347233216", "20291156 8 17977942719858239270", "20510252 161 18202568388314801817", "20600515 1 17771069585759591299", "21421861 104 16827551324904339427", "21452121 199 17049069889212111839", "21731228 192 18267581304005786128", "22112679 90 18193563491299765638", "22182313 1 17901404294505335601", "23402539 116 18130499851370642743", "23559900 14 17845110600348410884", "23598288 3 18187355511479381690", "257057 1 17764577012462688695", "2748010 2 17687473360275142127", "3027735 51 18200008687013179231", "34934 24 17907014328445663343", "352729 6 18410010992570292309", "427121 178 17199428899475022659", "532947 4 17548687483495155006", "58807428 26 18270417013567212403", "6992083 37 18265905824584611603", "7097593 13 18188762856498851754", "7471813 234 17194312051263721423", "81228 2 18269541909321499366", "90316 7 18335137630615486865", "90525 40 18335978679827801282", "9862522 239 18337382725948007562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42565, 10, -2 }, { 603, 10, -2 }, { 432, 10, -2 }, { 142, 10, -2 }, { 652, 10, -2 }, { 263, 10, -2 }, { -17, 10, -2 }, { -73, 10, -2 }, { -251, 10, -2 }, { -402, 10, -2 }, { 21, 10, -1 }, { -17, 10, -2 }, { -3, 10, -1 }, { -114, 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 { 927222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 7, 4, 3, 8, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.59", "11 0.57", "12 0.09", "13 -0.15", "14 -0.15", "15 0.3", "16 0.18", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "4 -0.57", "5 -0.48", "6 -0.7", "7 0.09", "8 0.12", "9 0.28" } }, { 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 { 14, 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 { "7", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "6 12 18 19 20 21 22 rings", "6 7 8 13 14 16 17 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }