PC-Compounds ::= { { id { id cid 54742344 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 10, 35, 11, 15, 38, 24, 7, 11, 12, 26, 8, 13, 10, 14, 10, 11, 15, 18, 19, 16, 27, 17, 28, 22, 17, 29, 30, 20, 31, 21, 32, 23, 33, 23, 34, 24, 36, 37, 25, 26, 39, 40 }, order { single, single, double, single, single, double, single, single, single, triple, single, double, single, double, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 3, lbottom 9, right 22, rtop 36, rbottom 24, 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 }, conformers { { x { { 19435, 10, -4 }, { -2189, 10, -4 }, { 19183, 10, -4 }, { 22337, 10, -4 }, { -12833, 10, -4 }, { 47533, 10, -4 }, { -12544, 10, -4 }, { -1646, 10, -4 }, { 9515, 10, -4 }, { 9401, 10, -4 }, { -222, 10, -3 }, { -24555, 10, -4 }, { -22397, 10, -4 }, { -1262, 10, -4 }, { 20376, 10, -4 }, { -21848, 10, -4 }, { -11334, 10, -4 }, { -36845, 10, -4 }, { -23667, 10, -4 }, { -4825, 10, -3 }, { -3507, 10, -3 }, { 30758, 10, -4 }, { -47363, 10, -4 }, { 32117, 10, -4 }, { 46373, 10, -4 }, { 46996, 10, -4 }, { -3071, 10, -3 }, { 6979, 10, -4 }, { -29626, 10, -4 }, { -10839, 10, -4 }, { -37709, 10, -4 }, { -1418, 10, -3 }, { -57814, 10, -4 }, { -34384, 10, -4 }, { 26274, 10, -4 }, { 39017, 10, -4 }, { -56241, 10, -4 }, { 26967, 10, -4 }, { 51241, 10, -4 }, { 51664, 10, -4 } }, y { { -23557, 10, -4 }, { 18951, 10, -4 }, { 4902, 10, -4 }, { 10349, 10, -4 }, { 1077, 10, -4 }, { 10422, 10, -4 }, { -12669, 10, -4 }, { -20623, 10, -4 }, { -1561, 10, -4 }, { -14657, 10, -4 }, { 7114, 10, -4 }, { 8898, 10, -4 }, { -18425, 10, -4 }, { -34196, 10, -4 }, { 4837, 10, -4 }, { -31863, 10, -4 }, { -39793, 10, -4 }, { 5085, 10, -4 }, { 20316, 10, -4 }, { 12692, 10, -4 }, { 27922, 10, -4 }, { 10249, 10, -4 }, { 24109, 10, -4 }, { 10212, 10, -4 }, { 9982, 10, -4 }, { 10228, 10, -4 }, { -12623, 10, -4 }, { -40651, 10, -4 }, { -36066, 10, -4 }, { -50253, 10, -4 }, { -3687, 10, -4 }, { 23367, 10, -4 }, { 9744, 10, -4 }, { 36802, 10, -4 }, { -18882, 10, -4 }, { 14611, 10, -4 }, { 30034, 10, -4 }, { 9418, 10, -4 }, { 907, 10, -4 }, { 18693, 10, -4 } }, z { { 1295, 10, -3 }, { 12472, 10, -4 }, { 33624, 10, -4 }, { -8868, 10, -4 }, { 2089, 10, -4 }, { -32872, 10, -4 }, { -1978, 10, -4 }, { 1921, 10, -4 }, { 12751, 10, -4 }, { 9604, 10, -4 }, { 8964, 10, -4 }, { -562, 10, -4 }, { -10265, 10, -4 }, { -1875, 10, -4 }, { 19917, 10, -4 }, { -13994, 10, -4 }, { -9696, 10, -4 }, { 482, 10, -3 }, { -8524, 10, -4 }, { 2238, 10, -4 }, { -11104, 10, -4 }, { 13459, 10, -4 }, { -5724, 10, -4 }, { -1445, 10, -4 }, { -662, 10, -3 }, { -21282, 10, -4 }, { -1417, 10, -3 }, { 1082, 10, -4 }, { -20302, 10, -4 }, { -12562, 10, -4 }, { 11183, 10, -4 }, { -12867, 10, -4 }, { 6457, 10, -4 }, { -1732, 10, -3 }, { 18022, 10, -4 }, { 18997, 10, -4 }, { -7731, 10, -4 }, { 37321, 10, -4 }, { -2885, 10, -4 }, { -2605, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03434D4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 997361, 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 { 40619, 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 18272104781258864649", "10190108 129 18122366806915710715", "10674148 151 16772688619471424048", "107951 10 18342468053189667439", "11578080 2 17414725559489183312", "11640471 11 17749663078014251036", "12160290 23 18198606921441271219", "12293681 25 17060344050247737758", "12553582 1 17905869724378941323", "12788726 201 17975967988241757601", "12895836 83 18335711571606893092", "12895837 130 17825409611290251604", "13140716 1 18055322818027042379", "13149001 5 17917428786667742376", "133893 2 17833848078947554433", "13583140 156 16590812843564884771", "14022347 108 17688576578296885595", "1454969 45 18336833078616090871", "14790565 3 18200033928414749289", "15163728 17 18117860814289585413", "15475509 8 17983865768065960975", "16752209 62 18268411603068406955", "16945 1 17980453952950221667", "17899979 19 17902241010133390470", "19591789 44 18271230648050865787", "20642791 178 17908432346226579656", "20693207 138 17701832200608208380", "20739085 24 17263842486623680763", "21285901 2 17341234240737560575", "21344244 181 17275098466662109143", "21641784 216 18191566731566826039", "21756936 100 17531819072860513376", "22149856 69 18197767818872755309", "22182313 1 17345183605158219746", "22620623 9 18199757018840152302", "2334 1 18126538259103855443", "23419403 2 17401829172631994715", "23557571 272 17843675801819052488", "23559900 14 17833819487798696345", "312425 83 18119557520472936612", "350125 39 18269818879310390691", "3729539 64 17985288282297230510", "458136 41 18199470965950342011", "474 4 16515691043553932124", "484985 159 16913175505449596318", "57527293 21 18041288652142333329", "58260988 647 16056614152789422597", "633830 44 17240206547470447520", "7288768 16 16154853403892712772", "7808743 9 18338784736576294144", "81228 2 17909247415525014851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 849, 10, -2 }, { 399, 10, -2 }, { 223, 10, -2 }, { 238, 10, -2 }, { 431, 10, -2 }, { 5, 10, -2 }, { -798, 10, -2 }, { 477, 10, -2 }, { -354, 10, -2 }, { 154, 10, -2 }, { 359, 10, -2 }, { -71, 10, -2 }, { -99, 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 { 1098661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 18, 28, 29, 27, 30, 24, 26, 11, 25, 14, 15, 2, 21, 7, 22, 10, 16, 9, 23, 4, 6, 5, 17, 3, 12, 8, 13, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.53", "10 0.05", "11 0.62", "12 0.12", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 0.49", "25 0.26", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "38 0.45", "4 -0.57", "5 -0.29", "6 -0.56", "7 0.12", "8 0.03", "9 0.01" } }, { 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 { 4, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "6 12 18 19 20 21 23 rings", "6 5 7 8 9 10 11 rings", "6 7 8 13 14 16 17 rings" } } }, count { heavy-atom 26, 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 18 } } }