PC-Compounds ::= { { id { id cid 56666788 }, 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 }, element { s, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 20, 21, 11, 12, 8, 9, 10, 13, 14, 41, 14, 19, 17, 20, 20, 22, 46, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 42, 17, 18, 21, 19, 43, 44, 45, 23, 25, 24, 47, 26, 28, 27, 48, 27, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -48516, 10, -4 }, { 58723, 10, -4 }, { 43224, 10, -4 }, { 20578, 10, -4 }, { 5274, 10, -4 }, { -25498, 10, -4 }, { -39121, 10, -4 }, { 40701, 10, -4 }, { 57382, 10, -4 }, { 39361, 10, -4 }, { 44916, 10, -4 }, { 61212, 10, -4 }, { 24213, 10, -4 }, { 7524, 10, -4 }, { -2467, 10, -4 }, { -15616, 10, -4 }, { -26347, 10, -4 }, { -18331, 10, -4 }, { -763, 10, -3 }, { -36618, 10, -4 }, { -38063, 10, -4 }, { -31667, 10, -4 }, { -18918, 10, -4 }, { -1172, 10, -3 }, { -37218, 10, -4 }, { -1727, 10, -3 }, { -30018, 10, -4 }, { 1912, 10, -4 }, { 46349, 10, -4 }, { 30101, 10, -4 }, { 59211, 10, -4 }, { 63723, 10, -4 }, { 43606, 10, -4 }, { 4333, 10, -3 }, { 43603, 10, -4 }, { 38869, 10, -4 }, { 55729, 10, -4 }, { 71898, 10, -4 }, { 19446, 10, -4 }, { 20751, 10, -4 }, { 27816, 10, -4 }, { -474, 10, -4 }, { -28382, 10, -4 }, { -9213, 10, -4 }, { -41084, 10, -4 }, { -48186, 10, -4 }, { -14252, 10, -4 }, { -47141, 10, -4 }, { -11782, 10, -4 }, { -34341, 10, -4 }, { 1186, 10, -4 }, { 7686, 10, -4 }, { 7559, 10, -4 } }, y { { 10992, 10, -4 }, { -24202, 10, -4 }, { -432, 10, -4 }, { 27816, 10, -4 }, { 45116, 10, -4 }, { 5771, 10, -4 }, { -13078, 10, -4 }, { -10298, 10, -4 }, { -763, 10, -4 }, { 1297, 10, -3 }, { -24176, 10, -4 }, { -14867, 10, -4 }, { 14512, 10, -4 }, { 32446, 10, -4 }, { 23662, 10, -4 }, { 2817, 10, -3 }, { 19463, 10, -4 }, { 41141, 10, -4 }, { 49143, 10, -4 }, { 281, 10, -4 }, { 24162, 10, -4 }, { -24661, 10, -4 }, { -23126, 10, -4 }, { -34322, 10, -4 }, { -37396, 10, -4 }, { -47056, 10, -4 }, { -48593, 10, -4 }, { -32676, 10, -4 }, { -7706, 10, -4 }, { -10782, 10, -4 }, { 6132, 10, -4 }, { 2299, 10, -4 }, { 20473, 10, -4 }, { 15303, 10, -4 }, { -31438, 10, -4 }, { -27559, 10, -4 }, { -17934, 10, -4 }, { -15268, 10, -4 }, { 7237, 10, -4 }, { 12706, 10, -4 }, { 34311, 10, -4 }, { 1354, 10, -3 }, { 45166, 10, -4 }, { 59326, 10, -4 }, { 34269, 10, -4 }, { -15875, 10, -4 }, { -13419, 10, -4 }, { -38739, 10, -4 }, { -55864, 10, -4 }, { -58507, 10, -4 }, { -29351, 10, -4 }, { -25308, 10, -4 }, { -42057, 10, -4 } }, z { { 12176, 10, -4 }, { 2398, 10, -4 }, { 4599, 10, -4 }, { -3631, 10, -4 }, { -8254, 10, -4 }, { 1631, 10, -4 }, { 5876, 10, -4 }, { -5994, 10, -4 }, { 8521, 10, -4 }, { 233, 10, -4 }, { -125, 10, -3 }, { 12915, 10, -4 }, { 629, 10, -4 }, { -4107, 10, -4 }, { -235, 10, -4 }, { -644, 10, -4 }, { 3249, 10, -4 }, { -4853, 10, -4 }, { -852, 10, -3 }, { 5995, 10, -4 }, { 8801, 10, -4 }, { 1562, 10, -4 }, { -3886, 10, -4 }, { -8059, 10, -4 }, { 2839, 10, -4 }, { -6782, 10, -4 }, { -1331, 10, -4 }, { -1388, 10, -3 }, { -15045, 10, -4 }, { -8649, 10, -4 }, { 16843, 10, -4 }, { 98, 10, -4 }, { 7047, 10, -4 }, { -9738, 10, -4 }, { -9336, 10, -4 }, { 7254, 10, -4 }, { 21906, 10, -4 }, { 15257, 10, -4 }, { -6017, 10, -4 }, { 10886, 10, -4 }, { -6497, 10, -4 }, { 311, 10, -3 }, { -5543, 10, -4 }, { -11918, 10, -4 }, { 11174, 10, -4 }, { 959, 10, -3 }, { -5065, 10, -4 }, { 7065, 10, -4 }, { -10005, 10, -4 }, { -339, 10, -4 }, { -24283, 10, -4 }, { -8193, 10, -4 }, { -13643, 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 "0360AAA400000001" }, { 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 { 778245, 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 { 50747, 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 { "10319688 45 18409161108958890304", "10462674 125 16192218202192268382", "11014199 57 18266175209328773226", "11756154 67 18409737274072565566", "12107183 9 18195821871736630251", "12969540 37 17978506769297265413", "13561361 72 18340489950694322774", "14117953 113 18411136888604297501", "14647877 51 17549263627778163214", "15250474 111 18050573137989737229", "15320294 125 17825381887101859442", "15320467 1 18338517413685550446", "15326923 133 17698162842607620254", "15400415 2 17761769573469171156", "15439362 3 16751552466970259148", "15721738 15 16757722419503366439", "15968369 26 16604614832365553604", "16067690 210 18260545585061635506", "16110190 28 18411984667724539328", "16628084 112 18194119849481155743", "16728300 4 17679294170406394763", "19301676 85 18408314489379779719", "20531524 4 17982754990464024686", "20775530 9 17983019139225904413", "229767 44 18340492175091379729", "238918 7 18056196873962741174", "3246872 21 17620475048775760158", "354706 109 18124287455669803032", "373842 8 18340485681164644679", "3882209 13 17909798231763496598", "437795 96 18195529199094876430", "4394409 98 18188763930193157981", "463206 1 18335426789362459024", "474144 1 18043267914262828230", "5047190 48 18413674595747987422", "5080951 261 17606656065042987616", "5085150 59 17975392643050065712", "508706 21 18270681961536161374", "56633871 153 18410581720899365121", "6669772 16 17400071981695579373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5493, 10, -1 }, { 1175, 10, -2 }, { 846, 10, -2 }, { 102, 10, -2 }, { 1868, 10, -2 }, { 65, 10, -2 }, { -5, 10, -2 }, { 725, 10, -2 }, { -522, 10, -2 }, { -679, 10, -2 }, { 293, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { -107, 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 { 1162775, 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 { 31, 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, 190, 70, 212, 227, 186, 200, 206, 24, 139, 150, 198, 57, 165, 225, 120, 137, 209, 30, 157, 230, 166, 215, 124, 221, 135, 175, 100, 179, 204, 63, 153, 232, 131, 180, 141, 73, 185, 188, 158, 197, 187, 62, 217, 182, 140, 142, 71, 231, 229, 224, 134, 181, 208, 130, 207, 14, 128, 95, 214, 43, 193, 111, 110, 202, 31, 115, 3, 152, 64, 109, 159, 25, 90, 173, 192, 205, 195, 160, 26, 132, 145, 154, 213, 116, 184, 167, 88, 162, 34, 46, 138, 97, 40, 169, 149, 91, 228, 101, 218, 211, 55, 203, 69, 10, 44, 146, 59, 178, 144, 119, 98, 129, 168, 76, 220, 118, 223, 58, 86, 143, 107, 6, 68, 117, 210, 104, 84, 163, 156, 136, 108, 41, 216, 56, 49, 99, 13, 92, 72, 94, 123, 133, 21, 45, 126, 51, 28, 125, 79, 121, 151, 114, 122, 67, 23, 164, 191, 93, 50, 75, 219, 78, 174, 226, 19, 32, 17, 105, 199, 12, 81, 155, 11, 39, 170, 177, 18, 35, 85, 52, 29, 82, 106, 5, 80, 87, 89, 201, 47, 176, 4, 103, 102, 7, 61, 42, 171, 113, 172, 83, 222, 161, 27, 37, 148, 77, 48, 112, 16, 54, 36, 20, 194, 196, 22, 127, 53, 15, 8, 66, 2, 60, 74, 65, 9, 147, 183, 189, 38, 96, 33 } } } } }, 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 -0.08", "10 0.27", "11 0.28", "12 0.28", "13 0.37", "14 0.41", "15 -0.15", "16 0.05", "17 0.17", "18 -0.15", "19 0.16", "2 -0.56", "20 0.46", "21 -0.11", "22 0.1", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.81", "4 -0.87", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.57", "7 -0.58", "8 0.27", "9 0.27" } }, { 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 { "10", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 7 donor", "3 4 5 14 cation", "3 6 7 20 cation", "5 1 6 17 20 21 rings", "6 2 3 8 9 11 12 rings", "6 22 23 24 25 26 27 rings", "6 5 14 15 16 18 19 rings" } } }, count { heavy-atom 28, 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 } } }