PC-Compounds ::= { { id { id cid 58369831 }, 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, 51, 52, 53, 54, 55, 56, 57 }, element { s, o, o, o, o, o, o, o, n, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 26, 31, 17, 28, 21, 29, 22, 30, 23, 24, 30, 32, 30, 10, 24, 38, 11, 13, 33, 12, 34, 35, 14, 36, 37, 16, 19, 15, 18, 16, 17, 20, 21, 22, 39, 23, 40, 25, 41, 22, 26, 27, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 13, below 33, parity clockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 62426, 10, -4 }, { -762, 10, -4 }, { -27854, 10, -4 }, { -41008, 10, -4 }, { 48783, 10, -4 }, { 1739, 10, -4 }, { -61678, 10, -4 }, { -436, 10, -2 }, { 2625, 10, -4 }, { 12736, 10, -4 }, { 68, 10, -2 }, { 1174, 10, -4 }, { 21002, 10, -4 }, { -6506, 10, -4 }, { 263, 10, -4 }, { 1501, 10, -3 }, { -7007, 10, -4 }, { -20392, 10, -4 }, { 32913, 10, -4 }, { 22, 10, -1 }, { -2083, 10, -3 }, { -27501, 10, -4 }, { 42649, 10, -4 }, { -1963, 10, -4 }, { 36297, 10, -4 }, { 45632, 10, -4 }, { -12254, 10, -4 }, { 286, 10, -4 }, { -29569, 10, -4 }, { -48391, 10, -4 }, { 67542, 10, -4 }, { -70561, 10, -4 }, { 19244, 10, -4 }, { -1101, 10, -4 }, { 14594, 10, -4 }, { -516, 10, -3 }, { 9329, 10, -4 }, { -1315, 10, -4 }, { -2571, 10, -3 }, { 36036, 10, -4 }, { 16662, 10, -4 }, { 39329, 10, -4 }, { -202, 10, -2 }, { -1667, 10, -3 }, { -7506, 10, -4 }, { -9624, 10, -4 }, { 6393, 10, -4 }, { 5138, 10, -4 }, { -35298, 10, -4 }, { -35127, 10, -4 }, { -19871, 10, -4 }, { 78195, 10, -4 }, { 61981, 10, -4 }, { 65925, 10, -4 }, { -80813, 10, -4 }, { -69297, 10, -4 }, { -68791, 10, -4 } }, y { { 15724, 10, -4 }, { 20447, 10, -4 }, { 23117, 10, -4 }, { 1025, 10, -3 }, { -1943, 10, -4 }, { -45874, 10, -4 }, { 2766, 10, -4 }, { -8403, 10, -4 }, { -2263, 10, -3 }, { -20777, 10, -4 }, { -21664, 10, -4 }, { -8868, 10, -4 }, { -8373, 10, -4 }, { -193, 10, -4 }, { 6435, 10, -4 }, { 4824, 10, -4 }, { 14227, 10, -4 }, { 12, 10, -2 }, { -10317, 10, -4 }, { 16111, 10, -4 }, { 15535, 10, -4 }, { 9051, 10, -4 }, { -124, 10, -4 }, { -3507, 10, -3 }, { 17918, 10, -4 }, { 11316, 10, -4 }, { -34148, 10, -4 }, { 13117, 10, -4 }, { 36904, 10, -4 }, { 562, 10, -4 }, { 5271, 10, -4 }, { -639, 10, -3 }, { -29607, 10, -4 }, { -29294, 10, -4 }, { -25409, 10, -4 }, { -11645, 10, -4 }, { -2962, 10, -4 }, { -14461, 10, -4 }, { -3888, 10, -4 }, { -20462, 10, -4 }, { 25318, 10, -4 }, { 26252, 10, -4 }, { -27201, 10, -4 }, { -43996, 10, -4 }, { -30648, 10, -4 }, { 10352, 10, -4 }, { 4143, 10, -4 }, { 1951, 10, -3 }, { 41595, 10, -4 }, { 38027, 10, -4 }, { 4192, 10, -3 }, { 6796, 10, -4 }, { 7834, 10, -4 }, { -5285, 10, -4 }, { -3523, 10, -4 }, { -584, 10, -3 }, { -16573, 10, -4 } }, z { { -725, 10, -4 }, { 14192, 10, -4 }, { 11332, 10, -4 }, { -9299, 10, -4 }, { 19627, 10, -4 }, { 4664, 10, -4 }, { -4461, 10, -4 }, { 4466, 10, -4 }, { 534, 10, -3 }, { -4869, 10, -4 }, { -19111, 10, -4 }, { -25438, 10, -4 }, { -1448, 10, -4 }, { -1582, 10, -3 }, { -5372, 10, -4 }, { -3982, 10, -4 }, { 3756, 10, -4 }, { -17016, 10, -4 }, { 4521, 10, -4 }, { -6297, 10, -4 }, { 2432, 10, -4 }, { -7938, 10, -4 }, { 9137, 10, -4 }, { 9184, 10, -4 }, { -6808, 10, -4 }, { 147, 10, -4 }, { 2013, 10, -3 }, { 26363, 10, -4 }, { 8137, 10, -4 }, { -236, 10, -3 }, { -14512, 10, -4 }, { 203, 10, -3 }, { -4077, 10, -4 }, { -19211, 10, -4 }, { -25886, 10, -4 }, { -33961, 10, -4 }, { -29817, 10, -4 }, { 9911, 10, -4 }, { -25022, 10, -4 }, { 6953, 10, -4 }, { -8705, 10, -4 }, { -13145, 10, -4 }, { 17254, 10, -4 }, { 21884, 10, -4 }, { 29338, 10, -4 }, { 30099, 10, -4 }, { 24999, 10, -4 }, { 3379, 10, -3 }, { 16182, 10, -4 }, { -1225, 10, -4 }, { 7368, 10, -4 }, { -16441, 10, -4 }, { -23574, 10, -4 }, { -12156, 10, -4 }, { -459, 10, -4 }, { 12885, 10, -4 }, { -1561, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037AA72700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1324418, 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 { 45693, 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 { "10032420 55 18342727512464757073", "10090160 65 18410282597717347351", "1100329 8 18266740379558760109", "11370993 70 18187362112817884827", "11421498 54 18130504137468085233", "12107698 1 18058172713189661655", "12236239 1 18342174453937062948", "12788726 201 18343023293782196160", "13140716 1 17487602242819463117", "13583140 156 17095531733503557032", "14341114 328 18341891892148496727", "14787075 74 18340760520516811047", "14955137 171 17131552842293528025", "17909252 39 17416705560634216438", "17980427 23 15864074243195433095", "19319366 153 18340753888998038135", "21421861 104 18196379117947062923", "3383291 50 18271240535398481798", "392239 28 18410575098081095003", "394222 165 18054783988414230586", "4058900 60 18188774925093209236", "4258327 124 17605289556667735596", "4340502 62 18334856130079754823", "469060 322 17917445228208896161", "5104073 3 17915456099603536195", "5486654 2 18410576214387268423", "59755656 215 17847067657762227396", "59755656 520 18261387884357131662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61633, 10, -2 }, { 1208, 10, -2 }, { 375, 10, -2 }, { 193, 10, -2 }, { 23, 10, -2 }, { 319, 10, -2 }, { 14, 10, -2 }, { -502, 10, -2 }, { -78, 10, -2 }, { 151, 10, -2 }, { 182, 10, -2 }, { -31, 10, -2 }, { 43, 10, -2 }, { -22, 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 { 1299733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3472, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 13, 20, 27, 8, 33, 17, 24, 16, 21, 28, 32, 14, 37, 11, 29, 31, 38, 39, 6, 36, 4, 26, 10, 19, 18, 5, 12, 2, 25, 15, 22, 7, 34, 3, 9, 30, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.33", "10 0.44", "12 0.14", "13 -0.14", "14 -0.14", "15 0.03", "16 -0.03", "17 0.08", "18 -0.15", "19 -0.14", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.54", "24 0.57", "25 -0.15", "26 0.12", "27 0.06", "28 0.28", "29 0.28", "3 -0.36", "30 0.87", "31 0.23", "32 0.28", "38 0.37", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.73" } }, { 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 { 86, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "6 14 15 17 18 21 22 rings", "7 10 11 12 13 14 15 16 rings", "7 13 16 19 20 23 25 26 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }