PC-Compounds ::= { { id { id cid 70876250 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, f, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 23, 24, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 21, 30, 27, 22, 25, 8, 9, 12, 16, 18, 25, 14, 22, 58, 10, 39, 40, 11, 41, 42, 11, 43, 44, 45, 46, 13, 47, 48, 14, 49, 50, 51, 52, 16, 17, 19, 53, 54, 55, 24, 56, 57, 21, 23, 26, 59, 22, 23, 28, 29, 60, 27, 61, 31, 27, 62, 29, 63, 64, 31, 32, 65, 33, 66, 67, 34, 35, 36, 68, 37, 69, 38, 70, 38, 71, 72 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 17, bottom 19, below 53, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -907, 10, -3 }, { -77168, 10, -4 }, { 13533, 10, -4 }, { -27309, 10, -4 }, { 29497, 10, -4 }, { -17715, 10, -4 }, { 9684, 10, -4 }, { 28738, 10, -4 }, { 39673, 10, -4 }, { 29306, 10, -4 }, { 36461, 10, -4 }, { 32666, 10, -4 }, { 2895, 10, -3 }, { 14054, 10, -4 }, { -36112, 10, -4 }, { -27258, 10, -4 }, { -45126, 10, -4 }, { -821, 10, -3 }, { -43875, 10, -4 }, { 5234, 10, -4 }, { -3493, 10, -4 }, { 9706, 10, -4 }, { -377, 10, -3 }, { -59176, 10, -4 }, { -18413, 10, -4 }, { -56999, 10, -4 }, { -64418, 10, -4 }, { 9909, 10, -4 }, { 5523, 10, -4 }, { -275, 10, -3 }, { -7214, 10, -4 }, { 7907, 10, -4 }, { 21718, 10, -4 }, { 27295, 10, -4 }, { 28962, 10, -4 }, { 40116, 10, -4 }, { 41784, 10, -4 }, { 47361, 10, -4 }, { 37299, 10, -4 }, { 19518, 10, -4 }, { 39159, 10, -4 }, { 49821, 10, -4 }, { 19208, 10, -4 }, { 34573, 10, -4 }, { 45561, 10, -4 }, { 29865, 10, -4 }, { 26824, 10, -4 }, { 43227, 10, -4 }, { 31589, 10, -4 }, { 34848, 10, -4 }, { 8102, 10, -4 }, { 11829, 10, -4 }, { -29963, 10, -4 }, { -33679, 10, -4 }, { -21872, 10, -4 }, { -40537, 10, -4 }, { -45797, 10, -4 }, { 7238, 10, -4 }, { -38591, 10, -4 }, { -7386, 10, -4 }, { -65198, 10, -4 }, { -62296, 10, -4 }, { 16928, 10, -4 }, { 9174, 10, -4 }, { -3394, 10, -4 }, { 7388, 10, -4 }, { 6121, 10, -4 }, { 21795, 10, -4 }, { 24734, 10, -4 }, { 44459, 10, -4 }, { 47417, 10, -4 }, { 57338, 10, -4 } }, y { { -29505, 10, -4 }, { 1807, 10, -4 }, { 32498, 10, -4 }, { -20921, 10, -4 }, { 29846, 10, -4 }, { -6364, 10, -4 }, { 35276, 10, -4 }, { 24306, 10, -4 }, { 21849, 10, -4 }, { 9296, 10, -4 }, { 7683, 10, -4 }, { 44051, 10, -4 }, { 50286, 10, -4 }, { 49032, 10, -4 }, { 8096, 10, -4 }, { 4156, 10, -4 }, { 20194, 10, -4 }, { -3121, 10, -4 }, { -4029, 10, -4 }, { 13993, 10, -4 }, { -12528, 10, -4 }, { 27804, 10, -4 }, { 10203, 10, -4 }, { 16584, 10, -4 }, { -18338, 10, -4 }, { -5489, 10, -4 }, { 4595, 10, -4 }, { 4582, 10, -4 }, { -8596, 10, -4 }, { -33912, 10, -4 }, { -28119, 10, -4 }, { -44481, 10, -4 }, { -38763, 10, -4 }, { -37295, 10, -4 }, { -34924, 10, -4 }, { -31988, 10, -4 }, { -29617, 10, -4 }, { -28149, 10, -4 }, { 27408, 10, -4 }, { 272, 10, -2 }, { 22704, 10, -4 }, { 24512, 10, -4 }, { 5077, 10, -4 }, { 4107, 10, -4 }, { 1687, 10, -4 }, { 2663, 10, -4 }, { 49176, 10, -4 }, { 45936, 10, -4 }, { 60928, 10, -4 }, { 45785, 10, -4 }, { 5389, 10, -3 }, { 5401, 10, -3 }, { 11371, 10, -4 }, { 739, 10, -4 }, { 12682, 10, -4 }, { 2611, 10, -3 }, { 26865, 10, -4 }, { 30889, 10, -4 }, { -1184, 10, -3 }, { 17759, 10, -4 }, { 24081, 10, -4 }, { -14324, 10, -4 }, { 7271, 10, -4 }, { -15766, 10, -4 }, { -3135, 10, -3 }, { -50105, 10, -4 }, { -52092, 10, -4 }, { -40284, 10, -4 }, { -36001, 10, -4 }, { -30843, 10, -4 }, { -26609, 10, -4 }, { -24002, 10, -4 } }, z { { 14138, 10, -4 }, { -6119, 10, -4 }, { 2726, 10, -3 }, { -2154, 10, -3 }, { -12752, 10, -4 }, { -6127, 10, -4 }, { 4563, 10, -4 }, { -26268, 10, -4 }, { -5938, 10, -4 }, { -23842, 10, -4 }, { -10464, 10, -4 }, { -12739, 10, -4 }, { 724, 10, -4 }, { 3792, 10, -4 }, { 2052, 10, -4 }, { -9808, 10, -4 }, { -1554, 10, -4 }, { 4209, 10, -4 }, { 6672, 10, -4 }, { 1549, 10, -3 }, { 13583, 10, -4 }, { 16398, 10, -4 }, { 551, 10, -3 }, { -5519, 10, -4 }, { -13364, 10, -4 }, { 436, 10, -3 }, { -2711, 10, -4 }, { 24543, 10, -4 }, { 23643, 10, -4 }, { -1382, 10, -4 }, { -12606, 10, -4 }, { -1689, 10, -4 }, { -167, 10, -4 }, { 12532, 10, -4 }, { -11453, 10, -4 }, { 13948, 10, -4 }, { -10039, 10, -4 }, { 2662, 10, -4 }, { -32397, 10, -4 }, { -31408, 10, -4 }, { 4958, 10, -4 }, { -9165, 10, -4 }, { -23156, 10, -4 }, { -31913, 10, -4 }, { -11456, 10, -4 }, { -3295, 10, -4 }, { -20496, 10, -4 }, { -15034, 10, -4 }, { 496, 10, -4 }, { 8801, 10, -4 }, { -4014, 10, -4 }, { 13291, 10, -4 }, { 10511, 10, -4 }, { -18027, 10, -4 }, { -14074, 10, -4 }, { -9565, 10, -4 }, { 7142, 10, -4 }, { -4246, 10, -4 }, { 12058, 10, -4 }, { -1359, 10, -4 }, { -10552, 10, -4 }, { 7736, 10, -4 }, { 3239, 10, -3 }, { 3097, 10, -3 }, { -22261, 10, -4 }, { -11119, 10, -4 }, { 6031, 10, -4 }, { 21414, 10, -4 }, { -21406, 10, -4 }, { 23836, 10, -4 }, { -18824, 10, -4 }, { 3764, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04397C5A00000007" }, { 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 { 1038992, 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 { 45681, 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 { "10190108 129 17977683223052440227", "10675989 125 18341906232818302496", "10974685 15 17186734251812141500", "11049842 53 18125419033470540296", "12522641 126 18409725192952125999", "12522641 24 18336839619650783723", "12717326 69 12246522723238391997", "12741549 16 17901371312855234459", "12788726 201 18127986208822521814", "14068700 675 18127414449991786662", "14400156 413 17759793755246718805", "14955137 171 18339070485219238747", "15082195 135 18338218411685744797", "15200665 1 17545607111712913267", "20764821 26 17260726964787078582", "21641784 216 17908432350780204598", "22121540 332 17830471818189511107", "23559900 14 18263917753733911313", "24771750 20 18410296951693339783", "3298306 158 18338528545918677559", "3493558 16 17901961746262146229", "4046055 25 17834677097909571319", "469060 322 17905899071684376770", "508706 21 17478340089758227116", "5265222 85 17757291627417313492", "59444896 2 17485403030073700025", "6609424 69 17096900560802707709", "6669772 16 18200305649251419233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75192, 10, -2 }, { 1091, 10, -2 }, { 746, 10, -2 }, { 222, 10, -2 }, { 2068, 10, -2 }, { 377, 10, -2 }, { -3, 10, -1 }, { 37, 10, -2 }, { 357, 10, -2 }, { -1107, 10, -2 }, { 7, 10, -2 }, { -151, 10, -2 }, { 61, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1600328, 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 { 4211, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 7, 172, 119, 137, 59, 162, 144, 69, 102, 81, 89, 82, 130, 112, 135, 179, 157, 73, 156, 139, 181, 163, 114, 49, 31, 128, 164, 70, 39, 76, 146, 145, 53, 52, 95, 35, 72, 98, 177, 124, 64, 142, 169, 109, 28, 14, 68, 180, 60, 150, 30, 45, 123, 107, 6, 148, 71, 57, 111, 143, 58, 167, 153, 108, 122, 93, 140, 5, 183, 115, 85, 88, 103, 154, 147, 125, 141, 149, 159, 9, 116, 2, 100, 170, 94, 20, 133, 67, 1, 99, 48, 171, 132, 136, 178, 110, 83, 47, 26, 175, 41, 176, 43, 37, 79, 27, 127, 174, 134, 11, 80, 182, 10, 152, 84, 91, 117, 56, 118, 90, 121, 120, 168, 161, 13, 63, 42, 104, 36, 54, 75, 184, 160, 44, 165, 105, 138, 158, 29, 131, 12, 62, 22, 46, 155, 97, 61, 55, 38, 4, 166, 65, 92, 24, 151, 101, 34, 51, 129, 25, 87, 16, 23, 17, 77, 113, 50, 40, 66, 32, 173, 33, 96, 126, 78, 106, 21, 18, 15, 74, 86, 3, 19, 8 } } } } }, 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 { "48", "1 -0.2", "12 0.27", "14 0.3", "15 0.14", "16 0.3", "17 0.14", "18 0.12", "19 -0.29", "2 -0.15", "20 0.09", "21 0.1", "22 0.54", "23 -0.15", "24 -0.29", "25 0.62", "26 -0.15", "27 0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.04", "31 -0.14", "32 0.28", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.81", "58 0.37", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "71 0.15", "72 0.15", "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 { 118, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "6 15 17 19 24 26 27 rings", "6 18 20 21 23 28 29 rings", "6 33 34 35 36 37 38 rings", "7 1 6 18 21 25 30 31 rings" } } }, count { heavy-atom 38, 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 } } }