PC-Compounds ::= { { id { id cid 68663076 }, 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 }, element { s, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 20, 23, 14, 24, 29, 30, 8, 13, 14, 10, 12, 41, 18, 21, 24, 9, 10, 31, 11, 32, 33, 34, 35, 12, 36, 37, 38, 39, 15, 16, 40, 17, 42, 43, 44, 45, 46, 47, 19, 22, 19, 20, 48, 26, 25, 49, 50, 26, 51, 24, 28, 52, 27, 53, 54, 55, 29, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { 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, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 23, above 1, top 24, bottom 28, below 52, 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 }, conformers { { x { { 26286, 10, -4 }, { -22236, 10, -4 }, { 49884, 10, -4 }, { 25872, 10, -4 }, { -28504, 10, -4 }, { -35595, 10, -4 }, { 27503, 10, -4 }, { -25991, 10, -4 }, { -22969, 10, -4 }, { -37838, 10, -4 }, { -21442, 10, -4 }, { -33422, 10, -4 }, { -40008, 10, -4 }, { -20405, 10, -4 }, { -35525, 10, -4 }, { -50366, 10, -4 }, { -9034, 10, -4 }, { 1463, 10, -3 }, { 3451, 10, -4 }, { 12853, 10, -4 }, { 29413, 10, -4 }, { -1061, 10, -3 }, { 35944, 10, -4 }, { 38446, 10, -4 }, { 25698, 10, -4 }, { 303, 10, -4 }, { 27889, 10, -4 }, { 29685, 10, -4 }, { 23743, 10, -4 }, { 22347, 10, -4 }, { -17251, 10, -4 }, { -13767, 10, -4 }, { -30834, 10, -4 }, { -39194, 10, -4 }, { -47321, 10, -4 }, { -20344, 10, -4 }, { -12251, 10, -4 }, { -42445, 10, -4 }, { -31627, 10, -4 }, { -44976, 10, -4 }, { -43682, 10, -4 }, { -31638, 10, -4 }, { -27689, 10, -4 }, { -43947, 10, -4 }, { -46843, 10, -4 }, { -53194, 10, -4 }, { -59446, 10, -4 }, { 4059, 10, -4 }, { 39993, 10, -4 }, { 24063, 10, -4 }, { -20256, 10, -4 }, { 45681, 10, -4 }, { 1529, 10, -3 }, { 31777, 10, -4 }, { -1112, 10, -4 }, { 38421, 10, -4 }, { 22173, 10, -4 }, { 36129, 10, -4 }, { 28495, 10, -4 }, { 19913, 10, -4 }, { 297, 10, -2 }, { 1314, 10, -3 }, { 28507, 10, -4 }, { 11742, 10, -4 }, { 24157, 10, -4 } }, y { { 38862, 10, -4 }, { 4194, 10, -4 }, { 9658, 10, -4 }, { -53681, 10, -4 }, { -896, 10, -4 }, { 8784, 10, -4 }, { 8326, 10, -4 }, { 593, 10, -4 }, { -12955, 10, -4 }, { 7421, 10, -4 }, { -11475, 10, -4 }, { -4224, 10, -4 }, { -9183, 10, -4 }, { 5233, 10, -4 }, { -21281, 10, -4 }, { -988, 10, -4 }, { 13214, 10, -4 }, { 14596, 10, -4 }, { 7197, 10, -4 }, { 28331, 10, -4 }, { -496, 10, -3 }, { 26791, 10, -4 }, { 26611, 10, -4 }, { 14353, 10, -4 }, { -16191, 10, -4 }, { 34341, 10, -4 }, { -30061, 10, -4 }, { 22916, 10, -4 }, { -41092, 10, -4 }, { -64432, 10, -4 }, { 6903, 10, -4 }, { -1716, 10, -3 }, { -20347, 10, -4 }, { 17441, 10, -4 }, { 2162, 10, -4 }, { -2136, 10, -3 }, { -5897, 10, -4 }, { -10399, 10, -4 }, { -2693, 10, -4 }, { -13025, 10, -4 }, { 13301, 10, -4 }, { -18597, 10, -4 }, { -26859, 10, -4 }, { -28102, 10, -4 }, { 2249, 10, -4 }, { 7978, 10, -4 }, { -6902, 10, -4 }, { -3445, 10, -4 }, { -6119, 10, -4 }, { -5751, 10, -4 }, { 31606, 10, -4 }, { 31258, 10, -4 }, { -15263, 10, -4 }, { -15257, 10, -4 }, { 44986, 10, -4 }, { -3138, 10, -3 }, { -31055, 10, -4 }, { 15829, 10, -4 }, { 31734, 10, -4 }, { 18085, 10, -4 }, { -40484, 10, -4 }, { -40048, 10, -4 }, { -64288, 10, -4 }, { -63907, 10, -4 }, { -7382, 10, -3 } }, z { { 1209, 10, -4 }, { -28751, 10, -4 }, { 1421, 10, -4 }, { -3529, 10, -4 }, { -6814, 10, -4 }, { 28613, 10, -4 }, { -4668, 10, -4 }, { 7315, 10, -4 }, { 13751, 10, -4 }, { 14213, 10, -4 }, { 28859, 10, -4 }, { 34949, 10, -4 }, { -10354, 10, -4 }, { -1655, 10, -3 }, { -18451, 10, -4 }, { -17951, 10, -4 }, { -12246, 10, -4 }, { -6135, 10, -4 }, { -10461, 10, -4 }, { -3752, 10, -4 }, { -10516, 10, -4 }, { -9856, 10, -4 }, { 10179, 10, -4 }, { 1649, 10, -4 }, { -885, 10, -4 }, { -5672, 10, -4 }, { -6935, 10, -4 }, { 23588, 10, -4 }, { 2706, 10, -4 }, { 5075, 10, -4 }, { 9137, 10, -4 }, { 951, 10, -3 }, { 11914, 10, -4 }, { 9961, 10, -4 }, { 12697, 10, -4 }, { 33462, 10, -4 }, { 31064, 10, -4 }, { 34063, 10, -4 }, { 45646, 10, -4 }, { -1406, 10, -4 }, { 32873, 10, -4 }, { -28318, 10, -4 }, { -1321, 10, -3 }, { -20064, 10, -4 }, { -27788, 10, -4 }, { -12331, 10, -4 }, { -19569, 10, -4 }, { -12524, 10, -4 }, { -13193, 10, -4 }, { -20052, 10, -4 }, { -11219, 10, -4 }, { 12134, 10, -4 }, { 24, 10, -2 }, { 8209, 10, -4 }, { -3916, 10, -4 }, { -9706, 10, -4 }, { -16247, 10, -4 }, { 2892, 10, -3 }, { 29979, 10, -4 }, { 22543, 10, -4 }, { 1189, 10, -3 }, { 5294, 10, -4 }, { 14117, 10, -4 }, { 7724, 10, -4 }, { -229, 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 "0417B72400000002" }, { 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 { 770377, 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 { 45688, 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 { "10764073 3 17254024964769340121", "11595378 159 16413806009836439405", "12596602 18 17201918347976336229", "12788726 201 16966602664822686002", "13583140 156 17916323760702638497", "1361 2 18194384809511957151", "13726171 33 16444217307243480013", "13965767 371 17272045071010978841", "14844126 61 17258764933199734070", "17974551 9 17905365898791966633", "19315092 285 17414958531247063759", "19930381 70 18337377275898773151", "20028762 73 18056180596337434966", "20511986 3 17560793377358410045", "24893989 43 15005921017143136003", "3737641 26 18194424216079412942", "70251023 43 18193545676055444863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58868, 10, -2 }, { 873, 10, -2 }, { 639, 10, -2 }, { 274, 10, -2 }, { 254, 10, -2 }, { 1346, 10, -2 }, { 218, 10, -2 }, { -68, 10, -2 }, { 87, 10, -2 }, { -934, 10, -2 }, { 9, 10, -2 }, { 42, 10, -1 }, { -34, 10, -2 }, { 77, 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 { 1200457, 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 { 3427, 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 { 2, 145, 75, 126, 248, 164, 212, 200, 237, 202, 133, 94, 144, 215, 228, 251, 225, 179, 73, 244, 238, 22, 158, 219, 18, 128, 214, 102, 153, 206, 235, 150, 184, 180, 234, 181, 258, 61, 229, 260, 162, 166, 209, 76, 236, 256, 213, 47, 111, 222, 254, 208, 240, 196, 160, 255, 182, 239, 210, 189, 192, 201, 259, 233, 231, 15, 191, 161, 246, 221, 81, 44, 247, 93, 177, 40, 203, 148, 211, 186, 7, 223, 140, 151, 82, 168, 54, 116, 230, 227, 74, 207, 147, 43, 55, 178, 155, 154, 167, 265, 194, 156, 197, 57, 48, 224, 6, 138, 125, 195, 36, 80, 157, 83, 218, 174, 135, 103, 121, 23, 146, 29, 100, 205, 117, 119, 33, 170, 149, 52, 163, 96, 226, 42, 142, 10, 31, 77, 232, 242, 252, 131, 70, 190, 136, 132, 262, 173, 65, 13, 261, 19, 171, 60, 91, 141, 137, 217, 134, 41, 64, 53, 250, 86, 11, 25, 68, 193, 263, 114, 198, 71, 51, 245, 72, 37, 220, 35, 165, 172, 99, 188, 104, 89, 106, 45, 113, 63, 62, 143, 267, 12, 268, 67, 69, 216, 176, 169, 49, 105, 38, 46, 241, 90, 95, 101, 98, 58, 257, 264, 118, 115, 123, 50, 243, 4, 249, 88, 85, 124, 56, 122, 266, 20, 185, 59, 107, 87, 17, 253, 152, 32, 92, 14, 109, 199, 30, 16, 127, 28, 130, 108, 139, 112, 66, 120, 26, 159, 97, 79, 78, 39, 183, 27, 175, 204, 187, 21, 84, 9, 129, 110, 34, 24, 5, 1, 269, 8, 3 } } } } }, 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 { "27", "1 -0.33", "10 0.27", "12 0.27", "13 0.3", "14 0.54", "17 0.09", "18 0.12", "19 -0.15", "2 -0.57", "20 0.1", "21 0.3", "22 -0.15", "23 0.29", "24 0.57", "26 -0.15", "29 0.28", "3 -0.57", "30 0.28", "4 -0.56", "41 0.36", "48 0.15", "5 -0.66", "51 0.15", "55 0.15", "6 -0.9", "7 -0.48", "8 0.3" } }, { 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 { 108, 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 4 acceptor", "1 6 cation", "1 6 donor", "3 13 15 16 hydrophobe", "6 1 7 18 20 23 24 rings", "6 17 18 19 20 22 26 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }