PC-Compounds ::= { { id { id cid 70202318 }, 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 }, element { o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 16, 24, 29, 24, 27, 31, 28, 32, 12, 13, 16, 14, 15, 18, 17, 24, 49, 18, 21, 18, 23, 23, 55, 56, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 17, 19, 46, 20, 47, 48, 50, 51, 52, 22, 25, 23, 26, 27, 53, 28, 54, 28, 30, 57, 58, 33, 34, 59, 60, 61, 62, 63, 64, 35, 65, 36, 66, 37, 67, 37, 68, 69 }, order { double, single, single, double, single, single, single, 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, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 16, bottom 19, below 46, 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 }, conformers { { x { { -28925, 10, -4 }, { -59803, 10, -4 }, { -3908, 10, -3 }, { 75816, 10, -4 }, { 9026, 10, -3 }, { -10079, 10, -4 }, { 18018, 10, -4 }, { -44718, 10, -4 }, { 36941, 10, -4 }, { 37508, 10, -4 }, { 57306, 10, -4 }, { -1086, 10, -4 }, { -3928, 10, -4 }, { 10605, 10, -4 }, { 11022, 10, -4 }, { -23731, 10, -4 }, { -32341, 10, -4 }, { 31446, 10, -4 }, { -33985, 10, -4 }, { -42704, 10, -4 }, { 49907, 10, -4 }, { 57323, 10, -4 }, { 50476, 10, -4 }, { -47113, 10, -4 }, { 5642, 10, -3 }, { 70875, 10, -4 }, { 69894, 10, -4 }, { 77132, 10, -4 }, { -63601, 10, -4 }, { -77714, 10, -4 }, { 75294, 10, -4 }, { 99854, 10, -4 }, { -80208, 10, -4 }, { -88339, 10, -4 }, { -93329, 10, -4 }, { -101459, 10, -4 }, { -103955, 10, -4 }, { -6624, 10, -4 }, { 2569, 10, -4 }, { -8842, 10, -4 }, { -5559, 10, -4 }, { 6956, 10, -4 }, { 16987, 10, -4 }, { 1262, 10, -3 }, { 14823, 10, -4 }, { -28299, 10, -4 }, { -38489, 10, -4 }, { -24219, 10, -4 }, { -52093, 10, -4 }, { -43353, 10, -4 }, { -52884, 10, -4 }, { -38499, 10, -4 }, { 5091, 10, -3 }, { 76749, 10, -4 }, { 66997, 10, -4 }, { 51715, 10, -4 }, { -62799, 10, -4 }, { -56822, 10, -4 }, { 80483, 10, -4 }, { 80312, 10, -4 }, { 64913, 10, -4 }, { 109833, 10, -4 }, { 98444, 10, -4 }, { 99103, 10, -4 }, { -72014, 10, -4 }, { -86525, 10, -4 }, { -95273, 10, -4 }, { -109734, 10, -4 }, { -114171, 10, -4 } }, y { { -9454, 10, -4 }, { 1698, 10, -4 }, { 2569, 10, -4 }, { 30804, 10, -4 }, { 11978, 10, -4 }, { -13764, 10, -4 }, { -1011, 10, -3 }, { -14267, 10, -4 }, { 3422, 10, -4 }, { -17782, 10, -4 }, { -25414, 10, -4 }, { -6944, 10, -4 }, { -19566, 10, -4 }, { -295, 10, -4 }, { -22248, 10, -4 }, { -14335, 10, -4 }, { -215, 10, -2 }, { -8077, 10, -4 }, { -36111, 10, -4 }, { -43667, 10, -4 }, { 5438, 10, -4 }, { -3995, 10, -4 }, { -15446, 10, -4 }, { -2811, 10, -4 }, { 1703, 10, -3 }, { -1781, 10, -4 }, { 19305, 10, -4 }, { 9892, 10, -4 }, { 13553, 10, -4 }, { 17122, 10, -4 }, { 42022, 10, -4 }, { 7218, 10, -4 }, { 25545, 10, -4 }, { 12016, 10, -4 }, { 28863, 10, -4 }, { 15333, 10, -4 }, { 23757, 10, -4 }, { 499, 10, -4 }, { -14531, 10, -4 }, { -28938, 10, -4 }, { -12424, 10, -4 }, { 766, 10, -3 }, { 4313, 10, -4 }, { -3011, 10, -3 }, { -25945, 10, -4 }, { -20549, 10, -4 }, { -36944, 10, -4 }, { -41044, 10, -4 }, { -17413, 10, -4 }, { -54218, 10, -4 }, { -39661, 10, -4 }, { -43145, 10, -4 }, { 2451, 10, -3 }, { -8917, 10, -4 }, { -27294, 10, -4 }, { -33379, 10, -4 }, { 1183, 10, -3 }, { 21768, 10, -4 }, { 50371, 10, -4 }, { 39746, 10, -4 }, { 44955, 10, -4 }, { 9686, 10, -4 }, { 12066, 10, -4 }, { -3649, 10, -4 }, { 29569, 10, -4 }, { 5428, 10, -4 }, { 35417, 10, -4 }, { 11354, 10, -4 }, { 26338, 10, -4 } }, z { { -22324, 10, -4 }, { 2795, 10, -4 }, { 12658, 10, -4 }, { -7361, 10, -4 }, { 709, 10, -3 }, { -9432, 10, -4 }, { -3498, 10, -4 }, { -2304, 10, -4 }, { -4818, 10, -4 }, { 6615, 10, -4 }, { 16785, 10, -4 }, { -18703, 10, -4 }, { 2527, 10, -4 }, { -1147, 10, -3 }, { 785, 10, -4 }, { -1226, 10, -3 }, { -2148, 10, -4 }, { -41, 10, -3 }, { -601, 10, -3 }, { 3921, 10, -4 }, { -1886, 10, -4 }, { 5412, 10, -4 }, { 9378, 10, -4 }, { 5106, 10, -4 }, { -6031, 10, -4 }, { 842, 10, -3 }, { -308, 10, -3 }, { 4153, 10, -4 }, { 9873, 10, -4 }, { 6234, 10, -4 }, { 143, 10, -3 }, { -2339, 10, -4 }, { -4602, 10, -4 }, { 13689, 10, -4 }, { -7981, 10, -4 }, { 1031, 10, -3 }, { -525, 10, -4 }, { -24524, 10, -4 }, { -25734, 10, -4 }, { 5239, 10, -4 }, { 10692, 10, -4 }, { -4861, 10, -4 }, { -19103, 10, -4 }, { -6692, 10, -4 }, { 10381, 10, -4 }, { 7965, 10, -4 }, { -15986, 10, -4 }, { -665, 10, -3 }, { -8543, 10, -4 }, { 1076, 10, -4 }, { 4206, 10, -4 }, { 14015, 10, -4 }, { -11714, 10, -4 }, { 14133, 10, -4 }, { 14549, 10, -4 }, { 19619, 10, -4 }, { 20679, 10, -4 }, { 724, 10, -3 }, { -3358, 10, -4 }, { 10888, 10, -4 }, { 3291, 10, -4 }, { 1388, 10, -4 }, { -1205, 10, -3 }, { -3414, 10, -4 }, { -10499, 10, -4 }, { 22139, 10, -4 }, { -16421, 10, -4 }, { 16111, 10, -4 }, { -3157, 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 "042F33CE00000001" }, { 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 { 1342243, 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 { 60932, 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 { "10 15 18261395520882381725", "10029044 110 17702952414844054249", "10930396 42 17312821572766873485", "11578821 258 18411138013939340233", "12013929 27 10303823081055866360", "12522641 68 17989203734142307607", "13530399 1 18263087759884403852", "13673619 4 12179853805860676087", "13947947 19 18060697308500024305", "14394314 77 18335138743191709212", "14904525 67 17987228018751987584", "150020 25 13254786941971431701", "15183329 4 14045753638331017974", "15198563 99 15123523487922651027", "15274700 208 17560223812891908488", "1577012 14 18341890792558169911", "15840311 113 18336270041640028982", "15890870 6 18342457011656644433", "19302320 297 18260268551429118660", "19315958 150 18410578340707829331", "2026 5 8286210443704561377", "21585482 111 18339644546628276404", "22002106 203 10159437379810118908", "22149856 69 17676212368642492966", "23576562 1 15912744203352153945", "24771293 8 18409446986635113599", "25242607 90 12685101410293308033", "406291 66 8502654801095456665", "4403749 210 18409172117714366155", "54039377 194 8430313537584391641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70221, 10, -2 }, { 3745, 10, -2 }, { 429, 10, -2 }, { 129, 10, -2 }, { 2412, 10, -2 }, { 62, 10, -2 }, { -23, 10, -2 }, { -4232, 10, -2 }, { 834, 10, -2 }, { 236, 10, -2 }, { -7, 10, -2 }, { 76, 10, -2 }, { 25, 10, -2 }, { -19, 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 { 1497968, 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 { 3883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 162, 140, 131, 23, 106, 118, 54, 60, 103, 195, 168, 191, 71, 194, 95, 104, 151, 117, 147, 193, 119, 101, 77, 160, 134, 120, 153, 175, 81, 50, 57, 157, 38, 100, 25, 203, 30, 68, 65, 130, 76, 215, 122, 79, 141, 37, 172, 42, 169, 165, 112, 138, 186, 121, 44, 181, 163, 148, 56, 136, 149, 125, 161, 202, 51, 183, 189, 74, 155, 69, 43, 78, 14, 196, 58, 98, 152, 16, 109, 35, 93, 11, 24, 174, 214, 150, 94, 48, 170, 61, 217, 83, 113, 173, 102, 33, 198, 179, 132, 212, 27, 137, 123, 154, 187, 204, 164, 15, 66, 180, 75, 107, 210, 135, 41, 40, 116, 166, 129, 111, 53, 208, 146, 86, 105, 213, 108, 114, 128, 91, 110, 205, 6, 29, 18, 22, 4, 177, 145, 39, 13, 200, 144, 156, 73, 124, 80, 139, 171, 47, 9, 31, 115, 207, 45, 190, 85, 185, 70, 88, 167, 19, 17, 126, 158, 178, 182, 209, 63, 197, 143, 26, 55, 142, 192, 90, 99, 201, 59, 127, 34, 89, 28, 72, 216, 184, 133, 82, 96, 64, 84, 188, 206, 32, 67, 8, 52, 12, 49, 5, 97, 159, 10, 92, 46, 2, 20, 62, 176, 211, 3, 87, 199, 36, 7, 21 } } } } }, 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 { "44", "1 -0.57", "10 -0.62", "11 -0.9", "12 0.3", "13 0.3", "14 0.37", "15 0.37", "16 0.57", "17 0.36", "18 0.72", "2 -0.43", "21 0.31", "23 0.41", "24 0.78", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 0.42", "3 -0.57", "30 -0.14", "31 0.28", "32 0.28", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.36", "49 0.37", "5 -0.36", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "6 -0.66", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.84", "8 -0.73", "9 -0.62" } }, { 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 { 122, 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 { "12", "1 1 acceptor", "1 11 donor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "4 7 9 10 18 cation", "6 21 22 25 26 27 28 rings", "6 30 33 34 35 36 37 rings", "6 6 7 12 13 14 15 rings", "6 9 10 18 21 22 23 rings" } } }, count { heavy-atom 37, 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 6 } } }