PC-Compounds ::= { { id { id cid 4129448 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 18, 18, 18 }, aid2 { 11, 16, 15, 17, 9, 15, 28, 6, 15, 36, 17, 37, 8, 9, 19, 20, 10, 21, 22, 23, 24, 25, 26, 27, 12, 14, 18, 29, 30, 14, 16, 17, 31, 32, 33, 34, 35 }, order { 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, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 45686, 10, -4 }, { -39228, 10, -4 }, { 7909, 10, -4 }, { -24655, 10, -4 }, { -13169, 10, -4 }, { -1388, 10, -4 }, { -42523, 10, -4 }, { -33111, 10, -4 }, { -35672, 10, -4 }, { -40361, 10, -4 }, { 3451, 10, -3 }, { 39387, 10, -4 }, { 21115, 10, -4 }, { 21593, 10, -4 }, { -25233, 10, -4 }, { 33245, 10, -4 }, { 8811, 10, -4 }, { 43084, 10, -4 }, { -51031, 10, -4 }, { -46601, 10, -4 }, { -24739, 10, -4 }, { -28875, 10, -4 }, { -31642, 10, -4 }, { -42928, 10, -4 }, { -44457, 10, -4 }, { -33465, 10, -4 }, { -48598, 10, -4 }, { -15647, 10, -4 }, { 48073, 10, -4 }, { 31612, 10, -4 }, { 13131, 10, -4 }, { 3564, 10, -3 }, { 51161, 10, -4 }, { 46432, 10, -4 }, { 34484, 10, -4 }, { -1252, 10, -3 }, { -201, 10, -4 } }, y { { -2398, 10, -4 }, { -2293, 10, -3 }, { -26462, 10, -4 }, { 17, 10, -4 }, { -19696, 10, -4 }, { -1257, 10, -3 }, { 14279, 10, -4 }, { 22778, 10, -4 }, { 864, 10, -3 }, { 28752, 10, -4 }, { 9648, 10, -4 }, { 23244, 10, -4 }, { -8683, 10, -4 }, { 4876, 10, -4 }, { -13643, 10, -4 }, { -14048, 10, -4 }, { -16695, 10, -4 }, { 24891, 10, -4 }, { 20414, 10, -4 }, { 6143, 10, -4 }, { 16711, 10, -4 }, { 30882, 10, -4 }, { 16812, 10, -4 }, { 329, 10, -3 }, { 20895, 10, -4 }, { 34787, 10, -4 }, { 35202, 10, -4 }, { 4563, 10, -4 }, { 25849, 10, -4 }, { 30578, 10, -4 }, { 11053, 10, -4 }, { -24123, 10, -4 }, { 18066, 10, -4 }, { 35131, 10, -4 }, { 22829, 10, -4 }, { -29628, 10, -4 }, { -5437, 10, -4 } }, z { { 5503, 10, -4 }, { -687, 10, -3 }, { 12169, 10, -4 }, { -9402, 10, -4 }, { -3824, 10, -4 }, { -3691, 10, -4 }, { -265, 10, -4 }, { 8301, 10, -4 }, { -12668, 10, -4 }, { 2026, 10, -3 }, { 683, 10, -4 }, { -249, 10, -3 }, { 4082, 10, -4 }, { 347, 10, -4 }, { -6754, 10, -4 }, { 7151, 10, -4 }, { 4736, 10, -4 }, { -17269, 10, -4 }, { -3472, 10, -4 }, { 5848, 10, -4 }, { 11935, 10, -4 }, { 2255, 10, -4 }, { -18757, 10, -4 }, { -18872, 10, -4 }, { 26689, 10, -4 }, { 26245, 10, -4 }, { 17037, 10, -4 }, { -8462, 10, -4 }, { 3682, 10, -4 }, { -5, 10, -4 }, { -2393, 10, -4 }, { 10264, 10, -4 }, { -20115, 10, -4 }, { -19199, 10, -4 }, { -23731, 10, -4 }, { -1841, 10, -4 }, { -10798, 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 "003F02A800000001" }, { 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 { 187815, 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 { 42166, 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 18262242243673291556", "11615756 256 18409726274634686892", "12390115 104 18262532501599347420", "12633257 1 18263352612497804118", "13828863 39 18192459474626453513", "13887833 79 16988574493453820996", "14123250 116 18412263943567179289", "14123260 362 18201718419014478601", "15163728 17 18201174199012593422", "15342168 16 18197783202854434597", "22182937 141 18408605881145125059", "235170 7 16558470910681357364", "38570 142 18191050987372426068", "474 4 18260544506950171898", "5104073 3 18261944211270308410", "633830 44 18335414677802961518", "8199 26 18411417323497224213" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35732, 10, -2 }, { 1102, 10, -2 }, { 359, 10, -2 }, { 139, 10, -2 }, { 32, 10, -2 }, { 91, 10, -2 }, { 7, 10, -2 }, { 644, 10, -2 }, { -64, 10, -2 }, { -208, 10, -2 }, { 67, 10, -2 }, { -53, 10, -2 }, { 87, 10, -2 }, { -365, 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 { 687199, 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 { 2201, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 165, 232, 145, 200, 204, 256, 57, 219, 136, 162, 245, 116, 102, 169, 242, 183, 8, 188, 108, 185, 258, 164, 89, 206, 193, 87, 254, 199, 253, 82, 95, 70, 221, 167, 276, 194, 92, 178, 36, 9, 237, 62, 214, 249, 101, 223, 72, 146, 58, 32, 216, 248, 115, 135, 97, 144, 163, 260, 157, 138, 234, 227, 63, 85, 266, 159, 268, 175, 225, 274, 208, 201, 171, 52, 69, 107, 246, 233, 177, 189, 121, 271, 21, 259, 181, 154, 220, 190, 170, 239, 93, 118, 68, 198, 218, 196, 104, 96, 14, 98, 187, 192, 184, 160, 230, 74, 262, 91, 61, 111, 48, 131, 55, 66, 238, 142, 182, 44, 195, 130, 139, 99, 114, 273, 81, 197, 150, 37, 56, 149, 263, 86, 119, 134, 241, 143, 270, 88, 272, 155, 215, 217, 128, 17, 250, 125, 106, 45, 174, 54, 207, 156, 269, 103, 22, 83, 67, 100, 180, 38, 124, 244, 19, 43, 179, 224, 265, 73, 172, 158, 30, 132, 79, 166, 161, 59, 257, 122, 152, 12, 222, 46, 186, 23, 126, 240, 117, 34, 33, 50, 267, 110, 213, 113, 80, 65, 129, 153, 137, 49, 25, 235, 151, 71, 20, 77, 229, 176, 236, 243, 247, 40, 4, 26, 28, 112, 120, 147, 251, 105, 275, 191, 203, 141, 202, 261, 252, 13, 231, 226, 75, 41, 11, 47, 15, 173, 51, 133, 123, 168, 76, 94, 24, 228, 29, 6, 264, 209, 211, 39, 109, 3, 27, 60, 127, 255, 10, 18, 90, 16, 140, 64, 53, 212, 31, 7, 210, 2, 35, 148, 84, 5, 205, 42 } } } } }, 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 { "19", "1 -0.08", "11 -0.14", "12 0.18", "13 -0.09", "14 -0.15", "15 0.5", "16 -0.11", "17 0.72", "2 -0.38", "28 0.37", "3 -0.57", "31 0.15", "32 0.15", "36 0.37", "37 0.37", "4 -0.73", "5 -0.43", "6 -0.43", "9 0.3" } }, { 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 { 9, 10, 0 } }, { 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 { "8", "1 10 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 1 11 13 14 16 rings" } } }, count { heavy-atom 18, 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 6 } } }