PC-Compound ::= { id { id cid 9614707 }, 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, 48, 49, 50 }, element { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24 }, aid2 { 25, 13, 15, 4, 21, 22, 48, 6, 22, 25, 8, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 42, 16, 17, 19, 43, 20, 44, 19, 20, 21, 45, 46, 47, 23, 24, 49, 25, 50 }, order { single, single, single, single, double, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 21, rtop 47, rbottom 18, parity opposite, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -88676, 10, -4 }, { 25599, 10, -4 }, { -36641, 10, -4 }, { -49506, 10, -4 }, { -71609, 10, -4 }, { -80615, 10, -4 }, { 69852, 10, -4 }, { 78338, 10, -4 }, { 55131, 10, -4 }, { 92894, 10, -4 }, { 471, 10, -2 }, { 100705, 10, -4 }, { 32523, 10, -4 }, { 11508, 10, -3 }, { 12253, 10, -4 }, { 624, 10, -3 }, { 4681, 10, -4 }, { -14917, 10, -4 }, { -7344, 10, -4 }, { -8904, 10, -4 }, { -29083, 10, -4 }, { -58793, 10, -4 }, { -54317, 10, -4 }, { -6348, 10, -3 }, { -76513, 10, -4 }, { 70518, 10, -4 }, { 74085, 10, -4 }, { 7382, 10, -3 }, { 78048, 10, -4 }, { 54391, 10, -4 }, { 50895, 10, -4 }, { 97631, 10, -4 }, { 93183, 10, -4 }, { 51469, 10, -4 }, { 47642, 10, -4 }, { 10066, 10, -3 }, { 95865, 10, -4 }, { 31831, 10, -4 }, { 28382, 10, -4 }, { 120315, 10, -4 }, { 120482, 10, -4 }, { 115466, 10, -4 }, { 12092, 10, -4 }, { 8911, 10, -4 }, { -11886, 10, -4 }, { -14571, 10, -4 }, { -33289, 10, -4 }, { -52841, 10, -4 }, { -44047, 10, -4 }, { -60394, 10, -4 } }, y { { 32868, 10, -4 }, { -19312, 10, -4 }, { -7219, 10, -4 }, { -8509, 10, -4 }, { 65, 10, -4 }, { 9939, 10, -4 }, { 1164, 10, -4 }, { 1391, 10, -3 }, { 3718, 10, -4 }, { 11456, 10, -4 }, { -9281, 10, -4 }, { 24582, 10, -4 }, { -6912, 10, -4 }, { 22256, 10, -4 }, { -18839, 10, -4 }, { -29552, 10, -4 }, { -7653, 10, -4 }, { -17892, 10, -4 }, { -29078, 10, -4 }, { -7181, 10, -4 }, { -17405, 10, -4 }, { 1692, 10, -4 }, { 13009, 10, -4 }, { 23055, 10, -4 }, { 21118, 10, -4 }, { -3751, 10, -4 }, { -5809, 10, -4 }, { 2103, 10, -3 }, { 18621, 10, -4 }, { 8444, 10, -4 }, { 10739, 10, -4 }, { 473, 10, -3 }, { 6431, 10, -4 }, { -16515, 10, -4 }, { -13981, 10, -4 }, { 29528, 10, -4 }, { 31387, 10, -4 }, { -2771, 10, -4 }, { 293, 10, -4 }, { 15722, 10, -4 }, { 31763, 10, -4 }, { 17628, 10, -4 }, { -3829, 10, -3 }, { 77, 10, -3 }, { -37503, 10, -4 }, { 1631, 10, -4 }, { -26194, 10, -4 }, { -16797, 10, -4 }, { 14423, 10, -4 }, { 32117, 10, -4 } }, z { { -4197, 10, -4 }, { -7304, 10, -4 }, { 2287, 10, -4 }, { 6069, 10, -4 }, { 7391, 10, -4 }, { 4868, 10, -4 }, { -859, 10, -4 }, { -612, 10, -4 }, { -4173, 10, -4 }, { 342, 10, -3 }, { -4055, 10, -4 }, { 4205, 10, -4 }, { -7743, 10, -4 }, { 8578, 10, -4 }, { -4213, 10, -4 }, { 2395, 10, -4 }, { -7693, 10, -4 }, { 2042, 10, -4 }, { 5522, 10, -4 }, { -4566, 10, -4 }, { 5297, 10, -4 }, { 3477, 10, -4 }, { -3037, 10, -4 }, { -5607, 10, -4 }, { -1491, 10, -4 }, { 8928, 10, -4 }, { -8194, 10, -4 }, { 6409, 10, -4 }, { -10515, 10, -4 }, { -14041, 10, -4 }, { 3108, 10, -4 }, { -383, 10, -3 }, { 13165, 10, -4 }, { -11053, 10, -4 }, { 5845, 10, -4 }, { -5578, 10, -4 }, { 11307, 10, -4 }, { -17869, 10, -4 }, { -569, 10, -4 }, { 1526, 10, -4 }, { 9055, 10, -4 }, { 18491, 10, -4 }, { 5128, 10, -4 }, { -13086, 10, -4 }, { 10671, 10, -4 }, { -7454, 10, -4 }, { 10534, 10, -4 }, { 10848, 10, -4 }, { -6231, 10, -4 }, { -10711, 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 "0092B57300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 551932, 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 { 50758, 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 { "10 15 18040721342317226891", "10280341 67 18041839494546797093", "10429389 143 18341895181766683808", "11463208 3 8646767802748745944", "12838862 33 17749385924555511941", "13668630 136 10231750068227607559", "13673619 4 11241968196486241942", "14251920 17 18413388740395420301", "15350500 55 18343021108302822422", "155225 1 18273497888129256680", "1768 4 18342468028194719363", "1818759 1 10809338937142034800", "195137 95 18408602565709901708", "20721686 146 18341896312429526172", "21362267 313 18410285945063946776", "21585481 151 8286198353656004965", "21781055 127 17603877698386892518", "23523787 8 16128648639524263622", "23523788 1 12829485896470299274", "24771293 8 18335138708599381975", "2835820 83 9367338245865097045", "306946 40 17417805180975935752", "437795 150 13757779473620416429", "465052 167 8574418829644582683", "4760202 170 16271640214082213984", "5283384 27 18202284710589716638", "5372103 7 18202565068642659524", "54039377 194 9223230754438434656", "54728670 133 15285900452314758639", "5719381 82 8574716797912764792", "57828716 42 18339640153678339335", "58260988 521 12251898196852112066", "636775 72 18410294717878186089", "636775 8 9367353643675482256", "9995097 26 9223229651085584822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49056, 10, -2 }, { 374, 10, -1 }, { 36, 10, -1 }, { 84, 10, -2 }, { 5711, 10, -2 }, { 4, 10, -1 }, { -1, 10, -2 }, { 511, 10, -1 }, { 685, 10, -2 }, { -22, 10, -1 }, { 18, 10, -2 }, { 18, 10, -2 }, { -2, 10, -2 }, { 271, 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 { 988774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 24, 51, 48, 58, 26, 28, 53, 25, 49, 19, 47, 41, 55, 4, 56, 50, 12, 54, 35, 23, 32, 43, 30, 52, 44, 11, 13, 33, 57, 10, 29, 18, 21, 45, 42, 38, 5, 39, 2, 15, 37, 6, 22, 31, 14, 3, 8, 17, 36, 20, 9, 16, 34, 27, 40, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.18", "13 0.28", "15 0.08", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.3", "22 0.41", "23 -0.15", "24 -0.15", "25 0.49", "3 -0.49", "4 -0.46", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.06", "48 0.4", "49 0.15", "5 -0.31", "50 0.15", "6 -0.31" } }, { 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 { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "3 4 5 22 cation", "3 7 9 11 hydrophobe", "3 8 10 12 hydrophobe", "6 15 16 17 18 19 20 rings", "6 5 6 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 2 } }