PC-Compounds ::= { { id { id cid 53383100 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 14, 7, 8, 11, 5, 6, 9, 24, 7, 25, 26, 8, 27, 28, 29, 30, 31, 32, 10, 33, 34, 12, 13, 14, 15, 35, 16, 36, 17, 18, 37, 18, 38, 19, 20, 39, 21, 40, 22, 41, 23, 42, 23, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 44 }, conformers { { x { { 29889, 10, -4 }, { 34107, 10, -4 }, { 9431, 10, -4 }, { -17619, 10, -4 }, { -9444, 10, -4 }, { -8247, 10, -4 }, { 1023, 10, -4 }, { 2221, 10, -4 }, { -27582, 10, -4 }, { -38873, 10, -4 }, { 23239, 10, -4 }, { -50423, 10, -4 }, { -37794, 10, -4 }, { 30981, 10, -4 }, { -60895, 10, -4 }, { -48264, 10, -4 }, { 34603, 10, -4 }, { -59815, 10, -4 }, { 30731, 10, -4 }, { 41883, 10, -4 }, { 34138, 10, -4 }, { 45291, 10, -4 }, { 41419, 10, -4 }, { -23073, 10, -4 }, { -16061, 10, -4 }, { -4418, 10, -4 }, { -1384, 10, -3 }, { -3154, 10, -4 }, { -3815, 10, -4 }, { 7139, 10, -4 }, { 8952, 10, -4 }, { -2618, 10, -4 }, { -22622, 10, -4 }, { -31869, 10, -4 }, { -51377, 10, -4 }, { -28904, 10, -4 }, { -69887, 10, -4 }, { -47434, 10, -4 }, { -67969, 10, -4 }, { 25053, 10, -4 }, { 44991, 10, -4 }, { 31121, 10, -4 }, { 50958, 10, -4 }, { 44071, 10, -4 } }, y { { -26477, 10, -4 }, { -1113, 10, -3 }, { -17621, 10, -4 }, { -10233, 10, -4 }, { -20227, 10, -4 }, { -448, 10, -4 }, { -27295, 10, -4 }, { -7879, 10, -4 }, { -271, 10, -3 }, { 3052, 10, -4 }, { -18403, 10, -4 }, { -4455, 10, -4 }, { 15904, 10, -4 }, { -8211, 10, -4 }, { 891, 10, -4 }, { 2125, 10, -3 }, { 4605, 10, -4 }, { 13745, 10, -4 }, { 7173, 10, -4 }, { 14139, 10, -4 }, { 19277, 10, -4 }, { 26243, 10, -4 }, { 28812, 10, -4 }, { -16019, 10, -4 }, { -27692, 10, -4 }, { -14926, 10, -4 }, { 6115, 10, -4 }, { 5944, 10, -4 }, { -33554, 10, -4 }, { -33866, 10, -4 }, { -671, 10, -4 }, { -13483, 10, -4 }, { 5209, 10, -4 }, { -9484, 10, -4 }, { -1449, 10, -3 }, { 21914, 10, -4 }, { -4954, 10, -4 }, { 31266, 10, -4 }, { 17909, 10, -4 }, { -9, 10, -4 }, { 12337, 10, -4 }, { 21282, 10, -4 }, { 33671, 10, -4 }, { 38238, 10, -4 } }, z { { -4788, 10, -4 }, { 20468, 10, -4 }, { 2668, 10, -4 }, { -4601, 10, -4 }, { -12928, 10, -4 }, { 2644, 10, -4 }, { -4353, 10, -4 }, { 10924, 10, -4 }, { -1339, 10, -3 }, { -5294, 10, -4 }, { 1571, 10, -4 }, { -3099, 10, -4 }, { 16, 10, -4 }, { 9023, 10, -4 }, { 4407, 10, -4 }, { 7523, 10, -4 }, { 2618, 10, -4 }, { 9719, 10, -4 }, { -10533, 10, -4 }, { 9733, 10, -4 }, { -16571, 10, -4 }, { 3698, 10, -4 }, { -9455, 10, -4 }, { 2993, 10, -4 }, { -17474, 10, -4 }, { -21123, 10, -4 }, { 9377, 10, -4 }, { -4683, 10, -4 }, { 3237, 10, -4 }, { -10622, 10, -4 }, { 15609, 10, -4 }, { 19013, 10, -4 }, { -19151, 10, -4 }, { -20898, 10, -4 }, { -7162, 10, -4 }, { -1695, 10, -4 }, { 6121, 10, -4 }, { 1164, 10, -3 }, { 1556, 10, -3 }, { -16376, 10, -4 }, { 1999, 10, -3 }, { -2681, 10, -3 }, { 9237, 10, -4 }, { -14154, 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 "032E8FBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 524428, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25374, 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 { "10670039 82 18200884980173470077", "11135609 201 18196933490027920304", "11640471 11 18263636437312320542", "11720765 8 17345770573191253004", "11796584 16 11959721656162004661", "12403259 118 18264194825857609633", "12422481 6 18041542664402307772", "12616971 3 18339913832144240539", "12633257 1 16009308837504317356", "12788726 201 17275114907137853329", "12895837 130 17770779323559835876", "12925494 130 18120651323952850253", "13398642 44 17678471971769048052", "13583140 156 17169811311597261999", "13965767 371 18262221310076153444", "14251764 30 11387459921933958904", "14251764 75 17971484145860595076", "14347332 77 8430308014667801681", "14790565 3 18343586244073201313", "14848178 5 7925636574805765701", "14849402 71 18259987050945691890", "14950920 106 17604143727790606593", "15163728 17 18265062508183122094", "15183329 4 8214141859646481059", "15188451 53 12757421795920855033", "15342168 16 18409449206468508407", "15475509 8 18340492150197639406", "17349148 13 12252187342640360729", "17810953 82 18410576154152588484", "17844677 252 18265338318055848761", "17980427 23 18055039234685307354", "18222031 100 12612756787485230635", "18785283 64 18337952268671836942", "19377110 9 18336265743132054931", "20567600 9 18340783550010171996", "21120745 212 17770210876427733583", "22149856 69 18131360696366916651", "235170 7 14764333960082669225", "23559900 14 18128540370735617287", "23622692 118 9511196148240561146", "245318 6 17897460590461254645", "3472631 163 18201438150575873396", "34797466 226 14979661235477660643", "38570 142 17896619430301866260", "44062 13 10231496089773970259", "474 4 18259982690936740362", "5104073 3 18259707792066747995", "513532 50 18130795551436910380", "56616090 278 18113337501379114570", "5951187 136 17917435379938783912", "59682541 52 11887672815589581945", "6034566 193 17973459967986319092", "633830 44 18340763754643347087", "76465 3 8574717901059717031", "7808743 9 18271239546663446626", "960060 61 11887951072785974585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45661, 10, -2 }, { 1331, 10, -2 }, { 314, 10, -2 }, { 138, 10, -2 }, { 1337, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -988, 10, -2 }, { 208, 10, -2 }, { -297, 10, -2 }, { -41, 10, -2 }, { -87, 10, -2 }, { -7, 10, -2 }, { -182, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 975756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2497, 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, 24, 10, 51, 47, 80, 97, 95, 82, 5, 34, 87, 79, 57, 89, 49, 23, 27, 94, 65, 73, 58, 84, 21, 86, 32, 15, 54, 68, 92, 25, 39, 53, 96, 85, 63, 83, 70, 71, 42, 76, 88, 90, 93, 17, 37, 38, 55, 41, 3, 60, 6, 9, 91, 7, 31, 67, 74, 59, 66, 13, 44, 69, 18, 22, 28, 62, 98, 78, 99, 45, 35, 40, 56, 11, 20, 72, 81, 29, 36, 16, 48, 50, 61, 14, 64, 52, 4, 46, 12, 77, 75, 26, 2, 19, 8, 33, 43, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.57", "10 -0.14", "11 0.63", "12 -0.15", "13 -0.15", "14 0.48", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.66", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "7 0.3", "8 0.3", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "6 10 12 13 15 16 18 rings", "6 17 19 20 21 22 23 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 23, 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 1 } } }