PC-Compounds ::= { { id { id cid 70576117 }, 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 }, element { o, o, 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, 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, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 24, 20, 27, 7, 8, 17, 9, 10, 18, 16, 17, 17, 19, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 12, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 16, 19, 20, 21, 22, 23, 44, 25, 45, 25, 46, 26, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, double, single, single, single, single, double, single, single, single, single, single, single, 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, 54, 55 }, conformers { { x { { -40807, 10, -4 }, { 43112, 10, -4 }, { -1425, 10, -4 }, { 27312, 10, -4 }, { -21489, 10, -4 }, { -21157, 10, -4 }, { 5932, 10, -4 }, { 6266, 10, -4 }, { 19288, 10, -4 }, { 20286, 10, -4 }, { -63429, 10, -4 }, { -5687, 10, -3 }, { -57168, 10, -4 }, { -41998, 10, -4 }, { -42187, 10, -4 }, { -35004, 10, -4 }, { -15327, 10, -4 }, { 41213, 10, -4 }, { -34615, 10, -4 }, { 48953, 10, -4 }, { 4739, 10, -3 }, { 62871, 10, -4 }, { 61308, 10, -4 }, { -32375, 10, -4 }, { 69049, 10, -4 }, { -40951, 10, -4 }, { 5182, 10, -3 }, { 7623, 10, -4 }, { 299, 10, -4 }, { 6922, 10, -4 }, { 1443, 10, -4 }, { 24522, 10, -4 }, { 17487, 10, -4 }, { 2557, 10, -3 }, { 19329, 10, -4 }, { -74196, 10, -4 }, { -62218, 10, -4 }, { -61763, 10, -4 }, { -58153, 10, -4 }, { -60785, 10, -4 }, { -60559, 10, -4 }, { -40814, 10, -4 }, { -37124, 10, -4 }, { 41675, 10, -4 }, { 69535, 10, -4 }, { 66122, 10, -4 }, { -25541, 10, -4 }, { -26578, 10, -4 }, { 79886, 10, -4 }, { -4695, 10, -3 }, { -47972, 10, -4 }, { -34775, 10, -4 }, { 4549, 10, -3 }, { 58023, 10, -4 }, { 5776, 10, -3 } }, y { { -2134, 10, -3 }, { -11181, 10, -4 }, { 292, 10, -3 }, { 3585, 10, -4 }, { 14298, 10, -4 }, { -9359, 10, -4 }, { 15417, 10, -4 }, { -9225, 10, -4 }, { 15115, 10, -4 }, { -8293, 10, -4 }, { 13882, 10, -4 }, { 2657, 10, -3 }, { 1477, 10, -4 }, { 26766, 10, -4 }, { 2014, 10, -4 }, { 13823, 10, -4 }, { 26, 10, -2 }, { 3906, 10, -4 }, { -9294, 10, -4 }, { -3488, 10, -4 }, { 11716, 10, -4 }, { -3075, 10, -4 }, { 1213, 10, -3 }, { -32487, 10, -4 }, { 4735, 10, -4 }, { -4482, 10, -3 }, { -18391, 10, -4 }, { 16951, 10, -4 }, { 24045, 10, -4 }, { -10695, 10, -4 }, { -181, 10, -2 }, { 24513, 10, -4 }, { 14636, 10, -4 }, { -17489, 10, -4 }, { -7846, 10, -4 }, { 14033, 10, -4 }, { 13473, 10, -4 }, { 35421, 10, -4 }, { 27051, 10, -4 }, { 522, 10, -4 }, { -7353, 10, -4 }, { 2866, 10, -3 }, { 35007, 10, -4 }, { 1747, 10, -3 }, { -854, 10, -3 }, { 1818, 10, -3 }, { -34166, 10, -4 }, { -30754, 10, -4 }, { 5059, 10, -4 }, { -46745, 10, -4 }, { -4341, 10, -3 }, { -53606, 10, -4 }, { -2395, 10, -3 }, { -11655, 10, -4 }, { -25799, 10, -4 } }, z { { -3803, 10, -4 }, { 1509, 10, -3 }, { -1286, 10, -4 }, { -2756, 10, -4 }, { 1956, 10, -4 }, { -2494, 10, -4 }, { 641, 10, -4 }, { -399, 10, -3 }, { -6841, 10, -4 }, { 2096, 10, -4 }, { 7627, 10, -4 }, { 2275, 10, -4 }, { 1251, 10, -4 }, { 5781, 10, -4 }, { 936, 10, -4 }, { 2581, 10, -4 }, { -578, 10, -4 }, { -3468, 10, -4 }, { -1707, 10, -4 }, { 5473, 10, -4 }, { -13236, 10, -4 }, { 4647, 10, -4 }, { -14062, 10, -4 }, { -6458, 10, -4 }, { -5122, 10, -4 }, { -8335, 10, -4 }, { 23782, 10, -4 }, { 1137, 10, -3 }, { -3109, 10, -4 }, { -14841, 10, -4 }, { 281, 10, -4 }, { -4684, 10, -4 }, { -17653, 10, -4 }, { -702, 10, -4 }, { 13014, 10, -4 }, { 5601, 10, -4 }, { 18528, 10, -4 }, { 6491, 10, -4 }, { -8613, 10, -4 }, { -9064, 10, -4 }, { 6795, 10, -4 }, { 16521, 10, -4 }, { 444, 10, -4 }, { -20466, 10, -4 }, { 11228, 10, -4 }, { -21691, 10, -4 }, { 1954, 10, -4 }, { -15605, 10, -4 }, { -5782, 10, -4 }, { 621, 10, -4 }, { -1662, 10, -3 }, { -10401, 10, -4 }, { 30779, 10, -4 }, { 29792, 10, -4 }, { 18321, 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 "0434E7F500000001" }, { 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 { 10111, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35549, 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 18335148561972030281", "10050765 1 18198061593675588905", "10299344 5 18187649089932492736", "10319926 262 18201710786509440859", "10411042 1 17909548699487584711", "10554248 39 18189607263705542671", "10595046 47 18335422434682150732", "10912923 1 18187359944001753706", "10940486 97 18337675321064936253", "11227688 84 17184196578611321855", "11524674 6 17275105033424381471", "11545043 162 17775286118209688842", "11796584 16 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"220451 1 18259985976892592486", "2303208 19 16988572342039027126", "23081809 10 18334009493067359436", "23516275 137 18118424868376922930", "23522609 53 18042709289226221764", "23559900 14 18131067164319896249", "24771293 8 18189332541499700028", "25147074 1 18260543433161219394", "3004659 81 18335145241998928132", "335352 9 18413389852533623853", "34797466 226 17417817266175350244", "3545911 37 18272938197892599461", "3610482 184 18115042899046815422", "397830 11 14491343970612735204", "4073 2 17749963270722221048", "5104073 3 18200593725866917625", "5758199 1 17967819379853856252", "67856867 119 18336830917377895636", "7226269 152 17988926630956604305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52398, 10, -2 }, { 185, 10, -1 }, { 332, 10, -2 }, { 119, 10, -2 }, { 1106, 10, -2 }, { 359, 10, -2 }, { -44, 10, -2 }, { -327, 10, -2 }, { -132, 10, -2 }, { -704, 10, -2 }, { 55, 10, -2 }, { 209, 10, -2 }, { 43, 10, -2 }, { -372, 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 { 111941, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 15, 4, 47, 25, 55, 52, 6, 38, 43, 49, 57, 36, 56, 48, 20, 24, 33, 51, 50, 45, 9, 54, 23, 46, 29, 58, 60, 10, 7, 62, 21, 53, 40, 28, 3, 31, 11, 44, 19, 12, 39, 2, 59, 14, 5, 42, 41, 30, 34, 17, 16, 27, 18, 37, 35, 8, 22, 13, 61, 26 } } } } }, 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 { "28", "1 -0.36", "10 0.37", "13 0.14", "14 0.14", "15 -0.14", "16 0.17", "17 0.72", "18 0.1", "19 0.39", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 -0.15", "27 0.28", "3 -0.84", "4 -0.84", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.62", "6 -0.62", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 4 cation", "4 3 5 6 17 cation", "6 11 12 13 14 15 16 rings", "6 18 20 21 22 23 25 rings", "6 3 4 7 8 9 10 rings", "6 5 6 15 16 17 19 rings" } } }, count { heavy-atom 27, 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 1 } } }