PC-Compounds ::= { { id { id cid 52387288 }, 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 }, element { s, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 21, 10, 7, 9, 10, 5, 13, 16, 6, 19, 8, 12, 25, 15, 26, 27, 14, 28, 29, 11, 13, 30, 31, 32, 33, 34, 35, 36, 17, 18, 37, 38, 39, 19, 20, 21, 40, 41, 22, 23, 42, 43, 24, 44, 24, 45, 46 }, order { 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, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 12, bottom 8, below 25, parity counterclockwise, 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 }, conformers { { x { { 17069, 10, -4 }, { 15946, 10, -4 }, { 25455, 10, -4 }, { -23851, 10, -4 }, { -29867, 10, -4 }, { -41527, 10, -4 }, { 39291, 10, -4 }, { 43346, 10, -4 }, { 23706, 10, -4 }, { 14668, 10, -4 }, { 847, 10, -4 }, { 41103, 10, -4 }, { -10317, 10, -4 }, { 22429, 10, -4 }, { 41696, 10, -4 }, { -3145, 10, -3 }, { 26729, 10, -4 }, { 16985, 10, -4 }, { -42747, 10, -4 }, { -29595, 10, -4 }, { 24405, 10, -4 }, { -5301, 10, -3 }, { -39906, 10, -4 }, { -51404, 10, -4 }, { 45944, 10, -4 }, { 53896, 10, -4 }, { 37738, 10, -4 }, { 14877, 10, -4 }, { 32199, 10, -4 }, { -1065, 10, -4 }, { 493, 10, -4 }, { 35371, 10, -4 }, { 51642, 10, -4 }, { 38138, 10, -4 }, { -91, 10, -2 }, { -10947, 10, -4 }, { 31184, 10, -4 }, { 45567, 10, -4 }, { 47228, 10, -4 }, { 31298, 10, -4 }, { 12999, 10, -4 }, { -20679, 10, -4 }, { 26664, 10, -4 }, { -61968, 10, -4 }, { -38949, 10, -4 }, { -59233, 10, -4 } }, y { { -37433, 10, -4 }, { 21165, 10, -4 }, { 6442, 10, -4 }, { 1404, 10, -3 }, { 22741, 10, -4 }, { 17464, 10, -4 }, { 8702, 10, -4 }, { 23371, 10, -4 }, { -3158, 10, -4 }, { 13013, 10, -4 }, { 9587, 10, -4 }, { 445, 10, -3 }, { 17226, 10, -4 }, { -17218, 10, -4 }, { 28075, 10, -4 }, { 2883, 10, -4 }, { -28718, 10, -4 }, { -20525, 10, -4 }, { 5297, 10, -4 }, { -8677, 10, -4 }, { -40375, 10, -4 }, { -4255, 10, -4 }, { -18125, 10, -4 }, { -15973, 10, -4 }, { 2458, 10, -4 }, { 24507, 10, -4 }, { 30078, 10, -4 }, { -837, 10, -4 }, { -2327, 10, -4 }, { -1126, 10, -4 }, { 124, 10, -2 }, { 10581, 10, -4 }, { 5281, 10, -4 }, { -5975, 10, -4 }, { 28082, 10, -4 }, { 14614, 10, -4 }, { 28195, 10, -4 }, { 3826, 10, -3 }, { 21624, 10, -4 }, { -28507, 10, -4 }, { -14083, 10, -4 }, { -10339, 10, -4 }, { -50478, 10, -4 }, { -2672, 10, -4 }, { -27323, 10, -4 }, { -23515, 10, -4 } }, z { { -7929, 10, -4 }, { -13922, 10, -4 }, { 1267, 10, -4 }, { -683, 10, -4 }, { 7596, 10, -4 }, { 11163, 10, -4 }, { -2852, 10, -4 }, { -916, 10, -4 }, { 12097, 10, -4 }, { -4749, 10, -4 }, { 662, 10, -4 }, { -17386, 10, -4 }, { -6492, 10, -4 }, { 6992, 10, -4 }, { 13478, 10, -4 }, { -2709, 10, -4 }, { 14222, 10, -4 }, { -5223, 10, -4 }, { 4988, 10, -4 }, { -10264, 10, -4 }, { 726, 10, -3 }, { 5358, 10, -4 }, { -9808, 10, -4 }, { -2149, 10, -4 }, { 3244, 10, -4 }, { -3718, 10, -4 }, { -7507, 10, -4 }, { 18103, 10, -4 }, { 18992, 10, -4 }, { -85, 10, -4 }, { 1125, 10, -3 }, { -24398, 10, -4 }, { -2027, 10, -3 }, { -18891, 10, -4 }, { -5622, 10, -4 }, { -17113, 10, -4 }, { 16515, 10, -4 }, { 14552, 10, -4 }, { 20377, 10, -4 }, { 24034, 10, -4 }, { -12922, 10, -4 }, { -16199, 10, -4 }, { 10368, 10, -4 }, { 11274, 10, -4 }, { -15527, 10, -4 }, { -201, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031F5DD800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 434881, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25476, 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 { "10074138 170 17546696693687304224", "10616163 171 18339645641617512039", "11118852 30 18411132558723342406", "11578080 2 17460027388172788588", "12107183 9 17835808495701574929", "12553582 1 18340198683133817221", "12596602 18 17631744884320760267", "12633257 1 18053383202279781295", "13533116 47 18341326700739033633", "13583140 156 18129924724736836397", "13726171 33 16845028864975118313", "14787075 74 17914609703400122136", "14863182 85 18259990405014469964", "15250474 111 18341606002198938055", "15537594 2 18411710889381860011", "17349148 13 17821725074119818448", "17492 89 18338235969058668499", "1813 80 17386017135210653805", "20028762 73 18341046402509924966", "20567600 347 18333734649968806610", "20681651 13 18272933800183822409", "20739085 24 18259979375633399292", "21054139 6 18337952406384285158", "21315764 371 18270123551004319528", "21421861 104 18339933597330191563", "21673915 165 18340206387941064917", "21796203 349 17688907170677855962", "22393880 68 18341618096441611692", "23559900 14 18196927765026625995", "239999 70 18130795572605979844", "5104073 3 18338522937377101105", "57091435 65 18410854326584382870", "59755656 520 18266450100759013596", "6287921 2 18341046320230488207", "6442390 28 18268988851268487648", "6823239 73 17773328828646249206", "7097593 13 18340487755765327541" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47196, 10, -2 }, { 1107, 10, -2 }, { 437, 10, -2 }, { 132, 10, -2 }, { 1058, 10, -2 }, { 373, 10, -2 }, { -5, 10, -2 }, { -22, 10, -1 }, { 82, 10, -2 }, { -467, 10, -2 }, { 66, 10, -2 }, { -86, 10, -2 }, { 5, 10, -2 }, { -122, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 982322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 271, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 124, 101, 133, 20, 136, 132, 47, 142, 152, 163, 92, 118, 14, 45, 160, 125, 96, 16, 111, 189, 57, 100, 93, 176, 91, 108, 13, 138, 6, 105, 145, 121, 63, 192, 173, 185, 114, 25, 178, 15, 166, 55, 164, 89, 10, 144, 169, 103, 106, 9, 110, 8, 11, 29, 182, 135, 190, 146, 119, 157, 62, 107, 186, 165, 82, 156, 77, 87, 167, 39, 88, 175, 65, 171, 170, 23, 193, 32, 150, 44, 98, 122, 75, 70, 64, 30, 80, 149, 83, 180, 53, 24, 66, 61, 58, 41, 126, 94, 81, 115, 109, 28, 71, 154, 95, 78, 56, 113, 40, 129, 46, 67, 188, 143, 59, 73, 120, 151, 76, 123, 52, 117, 4, 174, 177, 191, 38, 72, 17, 140, 69, 36, 74, 12, 7, 139, 18, 184, 97, 159, 37, 35, 21, 34, 158, 90, 79, 168, 112, 84, 48, 172, 130, 141, 127, 183, 68, 148, 99, 128, 85, 2, 49, 134, 50, 116, 33, 181, 153, 27, 22, 147, 179, 31, 3, 155, 43, 131, 161, 137, 51, 54, 42, 187, 86, 162, 26, 102, 5, 60, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.57", "11 0.06", "13 0.26", "14 -0.18", "16 -0.15", "17 -0.15", "18 -0.11", "19 0.23", "2 -0.57", "20 -0.15", "21 -0.11", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.66", "4 0.31", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.42", "6 -0.23", "7 0.3", "9 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 15 hydrophobe", "1 2 acceptor", "5 1 14 17 18 21 rings", "5 4 5 6 16 19 rings", "6 16 19 20 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }