PC-Compounds ::= { { id { id cid 91706 }, 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 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 25, 65, 9, 11, 24, 10, 20, 41, 14, 19, 47, 8, 16, 21, 22, 10, 11, 12, 10, 17, 15, 19, 33, 18, 13, 20, 14, 34, 35, 25, 36, 26, 27, 37, 23, 38, 39, 18, 40, 42, 43, 44, 45, 46, 29, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 30, 62, 63, 64, 31, 32, 66, 67, 68, 69, 70, 71 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 16, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 15, bottom 19, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 13, bottom 25, below 36, parity clockwise, 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 }, conformers { { x { { -19706, 10, -4 }, { -50048, 10, -4 }, { -24307, 10, -4 }, { 11741, 10, -4 }, { -3654, 10, -3 }, { 32426, 10, -4 }, { -5185, 10, -4 }, { 17613, 10, -4 }, { -29624, 10, -4 }, { 8767, 10, -4 }, { -1066, 10, -3 }, { -10516, 10, -4 }, { -24736, 10, -4 }, { -31922, 10, -4 }, { -23011, 10, -4 }, { 38196, 10, -4 }, { 12223, 10, -4 }, { -152, 10, -3 }, { -28126, 10, -4 }, { 303, 10, -4 }, { 40795, 10, -4 }, { 36089, 10, -4 }, { 36066, 10, -4 }, { -30686, 10, -4 }, { -43805, 10, -4 }, { -28974, 10, -4 }, { -24448, 10, -4 }, { 42643, 10, -4 }, { 42495, 10, -4 }, { 37187, 10, -4 }, { 44291, 10, -4 }, { 22981, 10, -4 }, { -40415, 10, -4 }, { -30331, 10, -4 }, { -24574, 10, -4 }, { -25004, 10, -4 }, { -12295, 10, -4 }, { 49015, 10, -4 }, { 3396, 10, -3 }, { 1828, 10, -3 }, { 20987, 10, -4 }, { -491, 10, -3 }, { 753, 10, -4 }, { 38424, 10, -4 }, { 51559, 10, -4 }, { 39027, 10, -4 }, { -44286, 10, -4 }, { 32949, 10, -4 }, { 406, 10, -2 }, { 25432, 10, -4 }, { -29557, 10, -4 }, { -41455, 10, -4 }, { -26631, 10, -4 }, { -40532, 10, -4 }, { -51177, 10, -4 }, { -24623, 10, -4 }, { -271, 10, -2 }, { -39809, 10, -4 }, { -34877, 10, -4 }, { -21575, 10, -4 }, { -18271, 10, -4 }, { 53023, 10, -4 }, { 44289, 10, -4 }, { 46049, 10, -4 }, { -57552, 10, -4 }, { 39031, 10, -4 }, { 54544, 10, -4 }, { 44775, 10, -4 }, { 22613, 10, -4 }, { 16783, 10, -4 }, { 18295, 10, -4 } }, y { { -15242, 10, -4 }, { -30772, 10, -4 }, { 16375, 10, -4 }, { -2627, 10, -4 }, { -8645, 10, -4 }, { 14047, 10, -4 }, { 7142, 10, -4 }, { 14655, 10, -4 }, { 6812, 10, -4 }, { 6714, 10, -4 }, { 15846, 10, -4 }, { -1919, 10, -4 }, { -4656, 10, -4 }, { -15238, 10, -4 }, { 8177, 10, -4 }, { -169, 10, -4 }, { 23496, 10, -4 }, { 24057, 10, -4 }, { -7149, 10, -4 }, { -7814, 10, -4 }, { 24314, 10, -4 }, { 17573, 10, -4 }, { -398, 10, -3 }, { 29461, 10, -4 }, { -21239, 10, -4 }, { -1822, 10, -4 }, { 2244, 10, -3 }, { -17138, 10, -4 }, { 10133, 10, -4 }, { -2942, 10, -3 }, { -42246, 10, -4 }, { -31169, 10, -4 }, { 8571, 10, -4 }, { 4793, 10, -4 }, { -8068, 10, -4 }, { -2325, 10, -3 }, { 59, 10, -2 }, { -317, 10, -4 }, { -8084, 10, -4 }, { 30244, 10, -4 }, { -5131, 10, -4 }, { 31518, 10, -4 }, { -15088, 10, -4 }, { 34651, 10, -4 }, { 2296, 10, -3 }, { 23489, 10, -4 }, { -2154, 10, -4 }, { 27507, 10, -4 }, { 3414, 10, -4 }, { -4134, 10, -4 }, { 33493, 10, -4 }, { 28659, 10, -4 }, { 36858, 10, -4 }, { -26282, 10, -4 }, { -1357, 10, -3 }, { -415, 10, -4 }, { -12225, 10, -4 }, { -473, 10, -4 }, { 25781, 10, -4 }, { 22744, 10, -4 }, { 29921, 10, -4 }, { -16415, 10, -4 }, { 14091, 10, -4 }, { 116, 10, -4 }, { -34482, 10, -4 }, { -47573, 10, -4 }, { -40421, 10, -4 }, { -48723, 10, -4 }, { -38554, 10, -4 }, { -34853, 10, -4 }, { -22112, 10, -4 } }, z { { -11553, 10, -4 }, { 14249, 10, -4 }, { -3554, 10, -4 }, { 20771, 10, -4 }, { 3137, 10, -4 }, { 5572, 10, -4 }, { 9687, 10, -4 }, { 379, 10, -3 }, { -13583, 10, -4 }, { 11147, 10, -4 }, { -302, 10, -4 }, { 19724, 10, -4 }, { 23822, 10, -4 }, { 1522, 10, -3 }, { -27257, 10, -4 }, { 1556, 10, -4 }, { -5442, 10, -4 }, { -7434, 10, -4 }, { -78, 10, -2 }, { 25997, 10, -4 }, { -2877, 10, -4 }, { 20243, 10, -4 }, { -13189, 10, -4 }, { -2745, 10, -4 }, { 22658, 10, -4 }, { -37151, 10, -4 }, { -32542, 10, -4 }, { -16336, 10, -4 }, { 29352, 10, -4 }, { -15509, 10, -4 }, { -18801, 10, -4 }, { -10849, 10, -4 }, { -1476, 10, -3 }, { 23865, 10, -4 }, { 34265, 10, -4 }, { 12335, 10, -4 }, { -26633, 10, -4 }, { 3544, 10, -4 }, { 7822, 10, -4 }, { -1139, 10, -3 }, { 2393, 10, -3 }, { -14486, 10, -4 }, { 33985, 10, -4 }, { -36, 10, -4 }, { -1222, 10, -4 }, { -13643, 10, -4 }, { 4201, 10, -4 }, { 23481, 10, -4 }, { -19865, 10, -4 }, { -15764, 10, -4 }, { 7391, 10, -4 }, { -4581, 10, -4 }, { -9678, 10, -4 }, { 31807, 10, -4 }, { 25278, 10, -4 }, { -47112, 10, -4 }, { -34389, 10, -4 }, { -3808, 10, -3 }, { -32067, 10, -4 }, { -43127, 10, -4 }, { -27788, 10, -4 }, { -1955, 10, -3 }, { 39295, 10, -4 }, { 27286, 10, -4 }, { 19196, 10, -4 }, { -26789, 10, -4 }, { -22183, 10, -4 }, { -999, 10, -3 }, { -2761, 10, -4 }, { -19093, 10, -4 }, { -6948, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001663A00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1088782, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71197, 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 { "10032420 55 17970370143018456578", "10764073 3 17768845012265464905", "10928967 22 17487066561661319654", "11578080 2 17130683038243830992", "12156800 1 16877939434491412087", "12160290 23 17385731257497261137", "12293681 25 18337665322370131310", "12788726 201 16226053335541731915", "13135754 10 18336283275135900801", "13583140 156 17346888844445296600", "14659021 117 17257093663284359766", "1813 80 17169282631482924395", "19315092 285 16053738938319820244", "20511986 3 16487252200827996019", "20681651 13 16773218682659786829", "20775530 9 17773323327468466974", "21285901 2 17969512686739946291", "21641784 216 16443352009246730463", "22182313 1 18410289203245173090", "22907989 373 15864367860118684505", "23559900 14 18339641127891798460", "4394409 98 16813192256880263498", "469060 322 17982720067826302191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63186, 10, -2 }, { 933, 10, -2 }, { 394, 10, -2 }, { 359, 10, -2 }, { 306, 10, -2 }, { 303, 10, -2 }, { 65, 10, -2 }, { 507, 10, -2 }, { 3, 10, -2 }, { 336, 10, -2 }, { 131, 10, -2 }, { -287, 10, -2 }, { 38, 10, -2 }, { 503, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1322239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 359, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 40, 22, 14, 16, 50, 7, 49, 30, 27, 36, 24, 1, 15, 39, 51, 52, 43, 37, 5, 8, 48, 13, 41, 29, 28, 19, 23, 45, 42, 11, 38, 25, 26, 18, 34, 33, 9, 10, 20, 17, 31, 21, 46, 12, 3, 32, 47, 4, 44, 35, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 -0.15", "11 0.1", "12 -0.18", "13 0.18", "14 0.3", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.68", "20 -0.3", "22 -0.29", "23 0.14", "24 0.37", "25 0.28", "28 -0.29", "29 -0.3", "3 -0.84", "30 -0.28", "31 0.14", "32 0.14", "4 0.03", "40 0.15", "41 0.27", "42 0.15", "43 0.15", "47 0.37", "48 0.15", "5 -0.73", "6 0.28", "62 0.15", "63 0.15", "64 0.15", "65 0.4", "8 -0.14", "9 0.43" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 29 hydrophobe", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 donor", "3 15 26 27 hydrophobe", "3 30 31 32 hydrophobe", "5 4 7 10 12 20 rings", "5 6 16 22 23 28 hydrophobe", "6 7 8 10 11 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }