PC-Compounds ::= { { id { id cid 49795798 }, 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 }, element { f, o, o, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 15, 20, 12, 13, 15, 6, 9, 14, 17, 14, 20, 41, 21, 24, 10, 11, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 18, 17, 39, 40, 19, 21, 23, 42, 22, 43, 25, 26, 24, 44, 45, 27, 46, 28, 47, 29, 29, 48, 49 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 45, 46, 47, 48, 49 }, conformers { { x { { 30629, 10, -4 }, { -49556, 10, -4 }, { 4859, 10, -3 }, { -27953, 10, -4 }, { 7291, 10, -4 }, { 2699, 10, -4 }, { 26883, 10, -4 }, { -5682, 10, -3 }, { -1969, 10, -4 }, { -9417, 10, -4 }, { -11965, 10, -4 }, { -18805, 10, -4 }, { -21348, 10, -4 }, { 20262, 10, -4 }, { -41898, 10, -4 }, { 24444, 10, -4 }, { 13222, 10, -4 }, { -48171, 10, -4 }, { -51422, 10, -4 }, { 40332, 10, -4 }, { -51051, 10, -4 }, { 44738, 10, -4 }, { -5737, 10, -3 }, { -59837, 10, -4 }, { 35431, 10, -4 }, { 5818, 10, -3 }, { 39564, 10, -4 }, { 62312, 10, -4 }, { 53005, 10, -4 }, { 4586, 10, -4 }, { -15188, 10, -4 }, { -2237, 10, -4 }, { -6596, 10, -4 }, { -18034, 10, -4 }, { -13086, 10, -4 }, { -24185, 10, -4 }, { -28715, 10, -4 }, { -15746, 10, -4 }, { 34147, 10, -4 }, { 12274, 10, -4 }, { 21377, 10, -4 }, { -49356, 10, -4 }, { -48744, 10, -4 }, { -59987, 10, -4 }, { -64456, 10, -4 }, { 24936, 10, -4 }, { 65584, 10, -4 }, { 72774, 10, -4 }, { 56218, 10, -4 } }, y { { 40301, 10, -4 }, { -7491, 10, -4 }, { -1423, 10, -3 }, { -2325, 10, -4 }, { -2378, 10, -3 }, { -36113, 10, -4 }, { -995, 10, -3 }, { 27649, 10, -4 }, { -13761, 10, -4 }, { -5061, 10, -4 }, { -20578, 10, -4 }, { 4795, 10, -4 }, { -10338, 10, -4 }, { -21782, 10, -4 }, { -1734, 10, -4 }, { -33631, 10, -4 }, { -42085, 10, -4 }, { 6297, 10, -4 }, { 674, 10, -4 }, { -6702, 10, -4 }, { 19708, 10, -4 }, { 7056, 10, -4 }, { 8522, 10, -4 }, { 21834, 10, -4 }, { 1743, 10, -3 }, { 959, 10, -3 }, { 30338, 10, -4 }, { 22497, 10, -4 }, { 32871, 10, -4 }, { -7443, 10, -4 }, { -11512, 10, -4 }, { 42, 10, -3 }, { -26069, 10, -4 }, { -27905, 10, -4 }, { 11897, 10, -4 }, { 10591, 10, -4 }, { -15467, 10, -4 }, { -347, 10, -3 }, { -35977, 10, -4 }, { -52347, 10, -4 }, { -2756, 10, -4 }, { -98, 10, -2 }, { 24653, 10, -4 }, { 4352, 10, -4 }, { 28379, 10, -4 }, { 15991, 10, -4 }, { 1641, 10, -4 }, { 2447, 10, -3 }, { 42922, 10, -4 } }, z { { -2584, 10, -4 }, { -19195, 10, -4 }, { 10356, 10, -4 }, { -11899, 10, -4 }, { 367, 10, -4 }, { 3092, 10, -4 }, { 2212, 10, -4 }, { 6425, 10, -4 }, { -6269, 10, -4 }, { 4054, 10, -4 }, { -15822, 10, -4 }, { -2883, 10, -4 }, { -222, 10, -2 }, { 4084, 10, -4 }, { -11479, 10, -4 }, { 963, 10, -3 }, { 8749, 10, -4 }, { -91, 10, -3 }, { 11384, 10, -4 }, { 5301, 10, -4 }, { -2872, 10, -4 }, { 1798, 10, -4 }, { 21202, 10, -4 }, { 18251, 10, -4 }, { 1241, 10, -4 }, { -943, 10, -4 }, { -2055, 10, -4 }, { -4239, 10, -4 }, { -4796, 10, -4 }, { -12381, 10, -4 }, { 10805, 10, -4 }, { 10264, 10, -4 }, { -23648, 10, -4 }, { -10346, 10, -4 }, { -8973, 10, -4 }, { 4643, 10, -4 }, { -28464, 10, -4 }, { -28652, 10, -4 }, { 13751, 10, -4 }, { 11996, 10, -4 }, { -2339, 10, -4 }, { 1341, 10, -3 }, { -12259, 10, -4 }, { 30858, 10, -4 }, { 25569, 10, -4 }, { 3623, 10, -4 }, { -618, 10, -4 }, { -6385, 10, -4 }, { -7365, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D2D600000001" }, { 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 { 747441, 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 { 45674, 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 { "100830 2 18130236964701588337", "10429389 16 12607136075359296723", "10674148 151 18202291312593014268", "11112241 14 18113617855532755067", "12107183 9 18116129222058782936", "12390115 104 18264211477277394558", "12788726 201 17560809787948414049", "13398642 44 18042135412664866380", "13782708 43 16154262794049180322", "13828863 39 18410860975346432143", "13885169 86 18337113474701896668", "14114211 80 18263089971453807804", "14251764 75 18337115669519985504", "146900 427 18334579014315729019", "14784336 7 17839728602705215773", "14790565 3 18338517546554762336", "14849402 71 18263643979375703802", "15183329 4 18130786788913049877", "15419009 47 9942987520180514563", "15840311 113 18340494348867447677", "16126227 98 18192438682731847676", "16728433 281 17179134410610102396", "17349148 13 11891626676229154771", "1768 23 18059868242103573657", "21298829 104 18341327881855793664", "21315764 119 16988573398653599804", "21365058 113 17552938234024111854", "21458453 9 16951704668697060353", "21927370 108 17686329873074413498", "22122407 14 18266750090891325417", "23845131 108 18186516639599962506", "249057 25 18199728336959229655", "3178227 256 18187365373225882466", "3680242 22 18335690629799382312", "373842 8 18121778323017710617", "38570 142 18341907289685504270", "397830 11 18113629967287581113", "4173938 77 18262529203012509428", "437795 70 13542194840159409699", "474 4 18336535093120845854", "57634706 229 18190473842804947792", "57724786 102 18127978499403860643", "5911458 16 18059584563808958569", "6034566 193 18337397165675698253", "6058803 2 18199160967754083967", "7970288 3 9511471017494663372" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55289, 10, -2 }, { 1646, 10, -2 }, { 485, 10, -2 }, { 156, 10, -2 }, { 483, 10, -2 }, { 116, 10, -2 }, { -23, 10, -2 }, { -1711, 10, -2 }, { 349, 10, -2 }, { -556, 10, -2 }, { 92, 10, -2 }, { 283, 10, -2 }, { 36, 10, -2 }, { -336, 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 { 1197251, 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 { 3006, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 186, 230, 64, 249, 43, 74, 194, 233, 235, 133, 118, 103, 244, 92, 205, 181, 247, 241, 67, 85, 75, 224, 141, 190, 135, 193, 232, 159, 96, 56, 125, 237, 248, 250, 195, 111, 6, 238, 44, 245, 120, 146, 191, 168, 219, 182, 51, 174, 240, 83, 179, 117, 138, 14, 26, 128, 180, 166, 62, 65, 222, 76, 213, 142, 145, 144, 110, 231, 197, 148, 122, 172, 4, 102, 169, 150, 95, 106, 80, 161, 86, 176, 45, 105, 90, 82, 228, 13, 155, 167, 227, 97, 93, 160, 33, 229, 89, 61, 91, 175, 5, 212, 72, 127, 203, 183, 202, 225, 112, 32, 35, 157, 210, 162, 163, 88, 188, 198, 19, 140, 53, 30, 196, 54, 217, 63, 38, 226, 189, 243, 79, 152, 58, 170, 185, 254, 134, 204, 39, 187, 143, 68, 239, 123, 173, 28, 252, 27, 206, 253, 126, 153, 113, 192, 41, 139, 99, 15, 207, 130, 177, 251, 164, 115, 70, 184, 109, 158, 31, 234, 7, 131, 220, 215, 52, 104, 20, 236, 129, 37, 214, 29, 98, 16, 154, 165, 48, 114, 221, 216, 50, 66, 124, 78, 218, 59, 211, 119, 242, 199, 223, 149, 12, 84, 71, 108, 40, 49, 73, 201, 121, 132, 94, 11, 136, 24, 147, 101, 246, 151, 42, 200, 137, 87, 116, 69, 100, 60, 81, 3, 209, 25, 208, 34, 55, 2, 171, 22, 47, 8, 36, 156, 21, 178, 57, 9, 77, 10, 107, 46, 17, 23, 18 } } } } }, 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 { "38", "1 -0.19", "12 0.3", "13 0.3", "14 -0.09", "15 0.54", "16 -0.15", "17 0.14", "18 0.09", "19 -0.15", "2 -0.57", "20 0.54", "21 0.16", "22 0.09", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "39 0.15", "4 -0.66", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "6 -0.71", "7 -0.49", "8 -0.62", "9 0.26" } }, { 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 { 72, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 5 6 14 16 17 rings", "6 22 25 26 27 28 29 rings", "6 4 9 10 11 12 13 rings", "6 8 18 19 21 23 24 rings" } } }, count { heavy-atom 29, 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 4 } } }