PC-Compounds ::= { { id { id cid 54691658 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 17, 17, 19, 19, 19, 20, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 14, 14, 19, 15, 37, 20, 27, 24, 28, 18, 21, 11, 18, 29, 16, 21, 33, 26, 12, 13, 15, 14, 26, 17, 20, 22, 18, 30, 21, 31, 32, 23, 25, 34, 24, 35, 25, 36, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -22389, 10, -4 }, { -17188, 10, -4 }, { -2818, 10, -3 }, { 22694, 10, -4 }, { 50369, 10, -4 }, { -34381, 10, -4 }, { 11401, 10, -4 }, { -29166, 10, -4 }, { 13898, 10, -4 }, { -22692, 10, -4 }, { -26318, 10, -4 }, { -26094, 10, -4 }, { -23452, 10, -4 }, { -21109, 10, -4 }, { -2867, 10, -3 }, { 23169, 10, -4 }, { -31436, 10, -4 }, { -31812, 10, -4 }, { -94, 10, -3 }, { 27387, 10, -4 }, { 8762, 10, -4 }, { 28091, 10, -4 }, { 3653, 10, -3 }, { 41455, 10, -4 }, { 37236, 10, -4 }, { -23032, 10, -4 }, { 10882, 10, -4 }, { 54985, 10, -4 }, { -29287, 10, -4 }, { -335, 10, -2 }, { 2758, 10, -4 }, { -1824, 10, -4 }, { 10762, 10, -4 }, { 25318, 10, -4 }, { 39829, 10, -4 }, { 40659, 10, -4 }, { -30137, 10, -4 }, { 6597, 10, -4 }, { 1342, 10, -3 }, { 3463, 10, -4 }, { 61994, 10, -4 }, { 60542, 10, -4 }, { 46803, 10, -4 } }, y { { 7929, 10, -4 }, { 35177, 10, -4 }, { -20916, 10, -4 }, { -6574, 10, -4 }, { -20272, 10, -4 }, { -34218, 10, -4 }, { 31491, 10, -4 }, { -12152, 10, -4 }, { 15816, 10, -4 }, { 22267, 10, -4 }, { -2363, 10, -4 }, { -5655, 10, -4 }, { 11313, 10, -4 }, { 18113, 10, -4 }, { -18765, 10, -4 }, { 6573, 10, -4 }, { -28289, 10, -4 }, { -25244, 10, -4 }, { 34569, 10, -4 }, { -4438, 10, -4 }, { 27188, 10, -4 }, { 8561, 10, -4 }, { -13457, 10, -4 }, { -11465, 10, -4 }, { -455, 10, -4 }, { 17363, 10, -4 }, { -14461, 10, -4 }, { -17636, 10, -4 }, { -9549, 10, -4 }, { -38522, 10, -4 }, { 44783, 10, -4 }, { 30056, 10, -4 }, { 13664, 10, -4 }, { 16797, 10, -4 }, { -22041, 10, -4 }, { 1675, 10, -4 }, { -30309, 10, -4 }, { -12702, 10, -4 }, { -25066, 10, -4 }, { -1179, 10, -3 }, { -25627, 10, -4 }, { -8211, 10, -4 }, { -18043, 10, -4 } }, z { { 17228, 10, -4 }, { 5371, 10, -4 }, { 25861, 10, -4 }, { 25372, 10, -4 }, { -10907, 10, -4 }, { -19481, 10, -4 }, { -6637, 10, -4 }, { -15238, 10, -4 }, { 10682, 10, -4 }, { -31755, 10, -4 }, { -5826, 10, -4 }, { 757, 10, -3 }, { -8269, 10, -4 }, { 3489, 10, -4 }, { 12307, 10, -4 }, { 5298, 10, -4 }, { 3242, 10, -4 }, { -11474, 10, -4 }, { 13537, 10, -4 }, { 12753, 10, -4 }, { 4564, 10, -4 }, { -7602, 10, -4 }, { 7308, 10, -4 }, { -559, 10, -3 }, { -13045, 10, -4 }, { -21242, 10, -4 }, { 26632, 10, -4 }, { -24149, 10, -4 }, { -25049, 10, -4 }, { 6191, 10, -4 }, { 14885, 10, -4 }, { 23456, 10, -4 }, { 20118, 10, -4 }, { -14019, 10, -4 }, { 13106, 10, -4 }, { -23115, 10, -4 }, { 27478, 10, -4 }, { 36535, 10, -4 }, { 25724, 10, -4 }, { 19054, 10, -4 }, { -26778, 10, -4 }, { -24672, 10, -4 }, { -31419, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342874A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842136, 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 { 55894, 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 { "107951 10 17830758459984952321", "10928967 22 18342468062091279630", "12553582 1 18408041788487673889", "13947920 24 16228606496257373374", "14114206 34 18113336396976284166", "14251757 5 18196384619346793564", "14279260 333 17825123515160968394", "150020 26 14473916676799273557", "15484559 13 13995323089981553892", "15664445 248 17317871801018266677", "17809404 112 18126534951878323282", "17974551 9 14401299306625199038", "19315092 285 14977943772028501716", "20775530 9 18336830899944273110", "21285901 2 17467313019229071293", "21315764 21 15794510268642022067", "22907989 373 17095238125154538039", "238 59 17827626268905215808", "2818148 4 18057340563207138788", "58260988 647 18059277869305999599", "70251023 43 18268145538460864483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53964, 10, -2 }, { 872, 10, -2 }, { 436, 10, -2 }, { 275, 10, -2 }, { 1105, 10, -2 }, { 124, 10, -2 }, { -3, 10, -1 }, { -733, 10, -2 }, { -418, 10, -2 }, { -366, 10, -2 }, { -45, 10, -2 }, { -38, 10, -2 }, { -66, 10, -2 }, { 84, 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 { 1138368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 120, 21, 179, 136, 6, 82, 77, 23, 182, 78, 52, 178, 161, 62, 51, 84, 180, 87, 119, 60, 45, 47, 29, 43, 163, 172, 171, 66, 118, 184, 76, 142, 141, 170, 28, 7, 20, 59, 88, 91, 158, 114, 38, 67, 1, 132, 80, 36, 156, 192, 167, 42, 30, 12, 154, 2, 151, 10, 53, 75, 105, 34, 174, 148, 102, 190, 103, 89, 49, 122, 109, 173, 22, 189, 110, 9, 41, 125, 176, 61, 14, 181, 133, 33, 112, 13, 139, 175, 106, 159, 93, 48, 146, 17, 54, 32, 65, 50, 168, 99, 15, 79, 70, 140, 4, 16, 86, 5, 185, 127, 115, 57, 157, 137, 31, 19, 92, 97, 56, 126, 46, 64, 129, 138, 188, 153, 128, 152, 8, 27, 131, 186, 165, 55, 26, 187, 24, 111, 11, 69, 116, 71, 166, 121, 81, 155, 74, 83, 117, 94, 68, 58, 104, 63, 39, 134, 44, 35, 191, 113, 101, 143, 123, 90, 145, 72, 95, 164, 107, 162, 37, 73, 144, 147, 169, 135, 100, 96, 124, 130, 183, 85, 40, 25, 108, 98, 18, 177, 160, 150, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 -0.56", "11 0.06", "12 -0.01", "13 0.02", "14 0.1", "15 0.12", "16 0.12", "17 -0.14", "18 0.62", "19 0.29", "2 -0.29", "20 0.08", "21 0.57", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.54", "27 0.28", "28 0.28", "29 0.37", "3 -0.53", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.36", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.55" } }, { 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 { 7, 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 { "11", "1 10 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "6 16 20 22 23 24 25 rings", "6 8 11 12 15 17 18 rings" } } }, count { heavy-atom 28, 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 27 } } }