PC-Compounds ::= { { id { id cid 60590793 }, 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 }, element { s, o, o, n, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 23, 24, 16, 22, 18, 7, 8, 9, 12, 18, 37, 21, 24, 10, 26, 27, 11, 28, 29, 12, 13, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 16, 38, 17, 39, 19, 19, 40, 20, 41, 21, 42, 43, 23, 44, 45, 46, 47, 25, 48, 49, 50 }, order { single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 12, bottom 13, below 30, 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 }, conformers { { x { { 3987, 10, -3 }, { 15696, 10, -4 }, { 757, 10, -4 }, { -34037, 10, -4 }, { -4331, 10, -4 }, { 34391, 10, -4 }, { -37082, 10, -4 }, { -43806, 10, -4 }, { -20315, 10, -4 }, { -52285, 10, -4 }, { -56705, 10, -4 }, { -18268, 10, -4 }, { -10505, 10, -4 }, { -1797, 10, -4 }, { -10208, 10, -4 }, { 7209, 10, -4 }, { -1204, 10, -4 }, { 4137, 10, -4 }, { 7507, 10, -4 }, { 18235, 10, -4 }, { 27143, 10, -4 }, { 14851, 10, -4 }, { 28804, 10, -4 }, { 4146, 10, -3 }, { 50482, 10, -4 }, { -33682, 10, -4 }, { -32852, 10, -4 }, { -44984, 10, -4 }, { -41355, 10, -4 }, { -18639, 10, -4 }, { -55799, 10, -4 }, { -56372, 10, -4 }, { -63103, 10, -4 }, { -62408, 10, -4 }, { -23052, 10, -4 }, { -22388, 10, -4 }, { -693, 10, -4 }, { -2439, 10, -4 }, { -16922, 10, -4 }, { -969, 10, -4 }, { 145, 10, -2 }, { 17987, 10, -4 }, { 22483, 10, -4 }, { 22352, 10, -4 }, { 17393, 10, -4 }, { 5098, 10, -4 }, { 24197, 10, -4 }, { 60833, 10, -4 }, { 4749, 10, -3 }, { 502, 10, -2 } }, y { { 4039, 10, -4 }, { 26742, 10, -4 }, { -22062, 10, -4 }, { -1095, 10, -4 }, { -22653, 10, -4 }, { -10707, 10, -4 }, { 11047, 10, -4 }, { -10971, 10, -4 }, { -5547, 10, -4 }, { 11543, 10, -4 }, { -293, 10, -3 }, { -19262, 10, -4 }, { 4976, 10, -4 }, { 11097, 10, -4 }, { 8524, 10, -4 }, { 20766, 10, -4 }, { 18195, 10, -4 }, { -23786, 10, -4 }, { 24314, 10, -4 }, { -27509, 10, -4 }, { -15575, 10, -4 }, { 22634, 10, -4 }, { -8888, 10, -4 }, { -373, 10, -4 }, { 7481, 10, -4 }, { 10369, 10, -4 }, { 20093, 10, -4 }, { -19378, 10, -4 }, { -14874, 10, -4 }, { -6946, 10, -4 }, { 17637, 10, -4 }, { 1584, 10, -3 }, { -6337, 10, -4 }, { -385, 10, -3 }, { -2725, 10, -3 }, { -19485, 10, -4 }, { -24403, 10, -4 }, { 8008, 10, -4 }, { 3869, 10, -4 }, { 20956, 10, -4 }, { 31838, 10, -4 }, { -33725, 10, -4 }, { -33804, 10, -4 }, { 28352, 10, -4 }, { 12047, 10, -4 }, { 25083, 10, -4 }, { -10872, 10, -4 }, { 687, 10, -3 }, { 18009, 10, -4 }, { 3661, 10, -4 } }, z { { -1244, 10, -3 }, { 9151, 10, -4 }, { 15462, 10, -4 }, { -1252, 10, -4 }, { -7186, 10, -4 }, { 8073, 10, -4 }, { 6312, 10, -4 }, { 3325, 10, -4 }, { 676, 10, -4 }, { 5973, 10, -4 }, { 4046, 10, -4 }, { -5947, 10, -4 }, { -4197, 10, -4 }, { 4819, 10, -4 }, { -17685, 10, -4 }, { 348, 10, -4 }, { -22155, 10, -4 }, { 3779, 10, -4 }, { -1314, 10, -3 }, { -393, 10, -4 }, { -2628, 10, -4 }, { 2279, 10, -3 }, { -14575, 10, -4 }, { 4068, 10, -4 }, { 12775, 10, -4 }, { 1673, 10, -3 }, { 1829, 10, -4 }, { -3586, 10, -4 }, { 13288, 10, -4 }, { 11449, 10, -4 }, { -2436, 10, -4 }, { 15175, 10, -4 }, { 12249, 10, -4 }, { -5272, 10, -4 }, { -166, 10, -4 }, { -16109, 10, -4 }, { -16507, 10, -4 }, { 15195, 10, -4 }, { -24849, 10, -4 }, { -32655, 10, -4 }, { -16681, 10, -4 }, { -9426, 10, -4 }, { 7522, 10, -4 }, { 2835, 10, -3 }, { 23983, 10, -4 }, { 27131, 10, -4 }, { -24148, 10, -4 }, { 9266, 10, -4 }, { 13066, 10, -4 }, { 23032, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C8AC900000001" }, { 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 { 508989, 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 { 40597, 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 { "10493431 412 18342172293130273194", "11112241 14 16986851661954573816", "11135609 12 17678199255269175979", "11578080 2 17170104847105481967", "12035758 1 18260829344817730113", "12403814 3 17967808340663961375", "12422481 6 18042678399578205136", "12467345 10 17703788149941541555", "12553582 1 18333167284556643700", "12633257 1 18269252699694024264", "12788726 201 18201454553451836632", "13132413 78 18269000786871905021", "13140716 1 18265330801293491939", "13402501 40 18410852175016283338", "13583140 156 17917137386512363617", "14170010 4 18336834100660201001", "14787075 74 18260272940574263483", "14790565 3 18336559281949519189", "14840074 17 17749681795803708444", "14955137 171 18200050460049683343", "1601671 61 18410015399211980123", "17349148 13 9871743611732583655", "17492 54 17677916645877578508", "1813 80 17676205775346032581", "18785283 64 17823719627325771685", "20642791 178 18115322200859504605", "20691752 17 17823960428519181150", "21033648 29 15266494011664136691", "21304253 335 18270128907350549581", "21330990 113 18335983069237236381", "23419403 2 18191004730574498733", "23558518 356 17975975689456262083", "23559900 14 18128546052913916237", "34797466 226 17275108327701245927", "350125 39 18410301294464366881", "3680242 22 18408040689445557426", "537710 114 18335991886736211646", "6443956 14 18411423886318321097", "70251023 43 17831874451466293867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49166, 10, -2 }, { 922, 10, -2 }, { 308, 10, -2 }, { 169, 10, -2 }, { 65, 10, -1 }, { 4, 10, -1 }, { -14, 10, -2 }, { -4, 10, -2 }, { 249, 10, -2 }, { -11, 10, -1 }, { 28, 10, -2 }, { -108, 10, -2 }, { -99, 10, -2 }, { 34, 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 { 1021742, 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 { 2837, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 158, 204, 185, 44, 287, 151, 163, 54, 279, 244, 229, 289, 186, 115, 207, 171, 94, 131, 16, 82, 180, 43, 178, 182, 262, 130, 190, 125, 20, 270, 68, 286, 278, 73, 218, 108, 296, 34, 290, 170, 225, 276, 69, 110, 119, 209, 288, 35, 275, 156, 85, 245, 53, 2, 283, 45, 138, 23, 113, 37, 282, 135, 93, 63, 10, 247, 235, 179, 266, 198, 177, 124, 220, 11, 142, 292, 233, 112, 264, 215, 136, 249, 242, 89, 237, 269, 41, 139, 97, 42, 252, 129, 219, 133, 28, 8, 239, 17, 167, 65, 99, 118, 92, 144, 143, 123, 284, 206, 234, 243, 201, 254, 5, 214, 29, 127, 236, 60, 75, 175, 298, 267, 111, 71, 221, 162, 160, 25, 157, 33, 192, 4, 176, 194, 291, 105, 261, 47, 154, 153, 227, 78, 193, 174, 251, 117, 210, 232, 208, 19, 90, 116, 263, 202, 231, 152, 46, 57, 285, 161, 114, 187, 76, 197, 212, 226, 107, 277, 30, 150, 184, 106, 213, 52, 173, 255, 191, 67, 238, 203, 55, 122, 100, 260, 272, 265, 268, 12, 211, 39, 223, 101, 141, 83, 189, 132, 200, 91, 66, 250, 62, 126, 59, 294, 38, 273, 102, 134, 280, 169, 240, 140, 155, 13, 259, 188, 61, 70, 121, 274, 58, 159, 32, 74, 253, 88, 80, 128, 109, 181, 27, 77, 196, 241, 217, 271, 120, 81, 172, 222, 72, 228, 56, 3, 98, 199, 183, 295, 7, 22, 205, 166, 95, 79, 164, 84, 149, 48, 26, 103, 137, 9, 297, 257, 86, 51, 15, 246, 50, 256, 224, 6, 145, 281, 31, 248, 146, 258, 49, 14, 87, 40, 195, 293, 147, 96, 24, 104, 168, 165, 64, 230, 216, 21, 18, 36, 148 } } } } }, 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 { "29", "1 -0.08", "12 0.3", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.36", "20 0.24", "21 0.05", "22 0.28", "23 -0.11", "24 0.2", "25 0.18", "3 -0.57", "37 0.37", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "47 0.15", "5 -0.73", "6 -0.57", "7 0.27", "8 0.27", "9 0.41" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 acceptor", "5 1 6 21 23 24 rings", "5 4 7 8 10 11 rings", "6 13 14 15 16 17 19 rings" } } }, count { heavy-atom 25, 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 2 } } }