PC-Compounds ::= { { id { id cid 58953884 }, 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, 58, 59, 60, 61, 62, 63 }, element { o, o, n, n, n, n, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 15, 29, 15, 16, 49, 19, 22, 53, 21, 22, 29, 30, 58, 9, 11, 12, 36, 10, 13, 14, 37, 10, 15, 38, 39, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 17, 18, 19, 50, 20, 51, 21, 21, 52, 23, 24, 25, 26, 54, 27, 55, 28, 56, 28, 57, 29, 31, 32, 33, 59, 34, 60, 35, 61, 35, 62, 63 }, order { double, double, single, single, single, single, single, single, single, 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, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 15, below 38, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -52509, 10, -4 }, { 62588, 10, -4 }, { -5206, 10, -3 }, { -4003, 10, -4 }, { 2679, 10, -4 }, { 70237, 10, -4 }, { -79063, 10, -4 }, { -901, 10, -2 }, { -72954, 10, -4 }, { -79138, 10, -4 }, { -77308, 10, -4 }, { -94173, 10, -4 }, { -83681, 10, -4 }, { -100639, 10, -4 }, { -57995, 10, -4 }, { -38237, 10, -4 }, { -28981, 10, -4 }, { -34093, 10, -4 }, { -15497, 10, -4 }, { -20497, 10, -4 }, { -1106, 10, -3 }, { 6578, 10, -4 }, { 20227, 10, -4 }, { 30422, 10, -4 }, { 23227, 10, -4 }, { 43617, 10, -4 }, { 36422, 10, -4 }, { 46617, 10, -4 }, { 60379, 10, -4 }, { 84309, 10, -4 }, { 89924, 10, -4 }, { 92552, 10, -4 }, { 10378, 10, -3 }, { 106408, 10, -4 }, { 112021, 10, -4 }, { -74459, 10, -4 }, { -94772, 10, -4 }, { -75488, 10, -4 }, { -8362, 10, -3 }, { -71791, 10, -4 }, { -82008, 10, -4 }, { -66715, 10, -4 }, { -95925, 10, -4 }, { -98931, 10, -4 }, { -91212, 10, -4 }, { -76066, 10, -4 }, { -105345, 10, -4 }, { -10865, 10, -3 }, { -5817, 10, -3 }, { -31446, 10, -4 }, { -41417, 10, -4 }, { -17376, 10, -4 }, { -3579, 10, -4 }, { 2828, 10, -3 }, { 15544, 10, -4 }, { 51133, 10, -4 }, { 3855, 10, -3 }, { 67269, 10, -4 }, { 84219, 10, -4 }, { 88312, 10, -4 }, { 108165, 10, -4 }, { 112827, 10, -4 }, { 12281, 10, -3 } }, y { { -11735, 10, -4 }, { -22158, 10, -4 }, { 11509, 10, -4 }, { -57, 10, -4 }, { 20837, 10, -4 }, { -93, 10, -4 }, { -1032, 10, -4 }, { -18062, 10, -4 }, { 317, 10, -4 }, { -1009, 10, -3 }, { -15422, 10, -4 }, { 1734, 10, -4 }, { -25458, 10, -4 }, { -8238, 10, -4 }, { -859, 10, -4 }, { 14372, 10, -4 }, { 3964, 10, -4 }, { 27522, 10, -4 }, { 7386, 10, -4 }, { 30724, 10, -4 }, { 20392, 10, -4 }, { 8419, 10, -4 }, { 3746, 10, -4 }, { 12192, 10, -4 }, { -9216, 10, -4 }, { 7675, 10, -4 }, { -13734, 10, -4 }, { -5288, 10, -4 }, { -9982, 10, -4 }, { -1668, 10, -4 }, { -14402, 10, -4 }, { 9507, 10, -4 }, { -15962, 10, -4 }, { 7947, 10, -4 }, { -4788, 10, -4 }, { 6052, 10, -4 }, { -25215, 10, -4 }, { 10241, 10, -4 }, { -4885, 10, -4 }, { -17001, 10, -4 }, { -16378, 10, -4 }, { -17809, 10, -4 }, { 11988, 10, -4 }, { 919, 10, -4 }, { -31438, 10, -4 }, { -32478, 10, -4 }, { -2805, 10, -4 }, { -1372, 10, -3 }, { 19572, 10, -4 }, { -6388, 10, -4 }, { 35507, 10, -4 }, { 40971, 10, -4 }, { -10022, 10, -4 }, { 22291, 10, -4 }, { -16002, 10, -4 }, { 14482, 10, -4 }, { -2384, 10, -3 }, { 9544, 10, -4 }, { -2352, 10, -3 }, { 19488, 10, -4 }, { -25873, 10, -4 }, { 16647, 10, -4 }, { -6002, 10, -4 } }, z { { -5576, 10, -4 }, { -199, 10, -3 }, { -1948, 10, -4 }, { -1911, 10, -4 }, { 1655, 10, -4 }, { 296, 10, -4 }, { 9591, 10, -4 }, { -6697, 10, -4 }, { -4528, 10, -4 }, { -14013, 10, -4 }, { 14845, 10, -4 }, { 8454, 10, -4 }, { 515, 10, -3 }, { -1281, 10, -4 }, { -4122, 10, -4 }, { -954, 10, -4 }, { -2242, 10, -4 }, { 1286, 10, -4 }, { -1179, 10, -4 }, { 2319, 10, -4 }, { 1051, 10, -4 }, { -158, 10, -4 }, { -372, 10, -4 }, { -4765, 10, -4 }, { 3818, 10, -4 }, { -497, 10, -3 }, { 3611, 10, -4 }, { -782, 10, -4 }, { -97, 10, -3 }, { 683, 10, -4 }, { -259, 10, -4 }, { 2005, 10, -4 }, { 122, 10, -4 }, { 2385, 10, -4 }, { 1445, 10, -4 }, { 16572, 10, -4 }, { -13551, 10, -4 }, { -8523, 10, -4 }, { -22579, 10, -4 }, { -18292, 10, -4 }, { 24712, 10, -4 }, { 16305, 10, -4 }, { 4985, 10, -4 }, { 18301, 10, -4 }, { 1042, 10, -3 }, { 1545, 10, -4 }, { -9563, 10, -4 }, { 3822, 10, -4 }, { -839, 10, -4 }, { -3979, 10, -4 }, { 2264, 10, -4 }, { 4061, 10, -4 }, { -3598, 10, -4 }, { -8181, 10, -4 }, { 7436, 10, -4 }, { -8854, 10, -4 }, { 6998, 10, -4 }, { 1548, 10, -4 }, { -13, 10, -2 }, { 2747, 10, -4 }, { -61, 10, -3 }, { 3414, 10, -4 }, { 1742, 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 "0383909C00000001" }, { 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 { 1060671, 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 { 5593, 10, -2 } }, { 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 12103850055905292365", "10076449 9 18131070437100423273", "10162869 55 17530686511844049110", "10674148 151 18260269630067017537", "11050421 43 18130786819389642151", "11061554 47 8142086429877191814", "11135609 99 18336829787658565431", "11211813 128 18343866598142374046", "11211813 89 18333447656396840599", "11409948 35 11098120164757455160", "11410812 94 16370997469701883277", "11828042 206 17894624847448010341", "12013929 94 18412826893072252971", "12089408 11 18260831458743674192", "12522641 33 12468635020010439104", "12539745 222 17918277524325425225", "13383668 1 17023456449450353234", "13530399 1 11599705313159584138", 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Scientific Software", release "2019.06.18" }, value fvec { { 68862, 10, -2 }, { 4408, 10, -2 }, { 239, 10, -2 }, { 85, 10, -2 }, { 3945, 10, -2 }, { 76, 10, -2 }, { 4, 10, -2 }, { -2357, 10, -2 }, { 252, 10, -2 }, { -215, 10, -2 }, { 17, 10, -2 }, { -159, 10, -2 }, { -19, 10, -2 }, { 1, 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 { 1535344, 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 { 3612, 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, 8, 14, 6, 26, 30, 16, 10, 2, 29, 13, 12, 20, 4, 21, 7, 23, 24, 18, 19, 17, 27, 25, 15, 3, 28, 22, 9, 5, 11 } } } } }, 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 { "43", "1 -0.57", "15 0.57", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.23", "22 0.13", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.54", "3 -0.55", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 0.03", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "9 0.06" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 6 donor", "3 4 5 22 cation", "5 4 5 19 21 22 rings", "6 16 17 18 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 30 31 32 33 34 35 rings", "8 7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 27 } } }