PC-Compounds ::= { { id { id cid 70036057 }, 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, 72, 73, 74, 75, 76, 77, 78 }, element { cl, s, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 35, 36, 37, 37, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 29, 37, 41, 15, 17, 18, 59, 20, 30, 39, 27, 33, 40, 38, 75, 38, 14, 16, 20, 27, 32, 61, 14, 18, 21, 22, 42, 43, 20, 23, 44, 19, 25, 19, 24, 45, 46, 47, 26, 48, 49, 50, 51, 52, 53, 27, 54, 55, 30, 31, 28, 56, 29, 57, 29, 58, 33, 34, 60, 35, 38, 62, 36, 36, 63, 37, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 76, 77, 78 }, order { single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 20, bottom 23, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 24, bottom 19, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 12, top 38, bottom 35, below 62, 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, 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, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 10656, 10, -4 }, { -34781, 10, -4 }, { 268, 10, -4 }, { 49337, 10, -4 }, { 19765, 10, -4 }, { -20163, 10, -4 }, { -26955, 10, -4 }, { -15766, 10, -4 }, { -4424, 10, -3 }, { -62779, 10, -4 }, { 24728, 10, -4 }, { -27933, 10, -4 }, { 47203, 10, -4 }, { 38962, 10, -4 }, { 1193, 10, -4 }, { 20887, 10, -4 }, { -16, 10, -4 }, { 41705, 10, -4 }, { 9426, 10, -4 }, { 15949, 10, -4 }, { 46897, 10, -4 }, { 61839, 10, -4 }, { -7475, 10, -4 }, { 2151, 10, -4 }, { 29108, 10, -4 }, { 6453, 10, -4 }, { -21746, 10, -4 }, { 26041, 10, -4 }, { 14626, 10, -4 }, { -8052, 10, -4 }, { 14522, 10, -4 }, { -41566, 10, -4 }, { -5886, 10, -4 }, { 16688, 10, -4 }, { -42171, 10, -4 }, { 6484, 10, -4 }, { -33473, 10, -4 }, { -50671, 10, -4 }, { -24466, 10, -4 }, { -12716, 10, -4 }, { -24038, 10, -4 }, { 3983, 10, -3 }, { 43544, 10, -4 }, { -1838, 10, -4 }, { -10163, 10, -4 }, { 42338, 10, -4 }, { 31274, 10, -4 }, { 51086, 10, -4 }, { 53199, 10, -4 }, { 37076, 10, -4 }, { 65901, 10, -4 }, { 68289, 10, -4 }, { 62648, 10, -4 }, { -7762, 10, -4 }, { -3618, 10, -4 }, { 37956, 10, -4 }, { -2428, 10, -4 }, { 3263, 10, -3 }, { 45487, 10, -4 }, { 22371, 10, -4 }, { -22947, 10, -4 }, { -45565, 10, -4 }, { 26297, 10, -4 }, { -39048, 10, -4 }, { -52619, 10, -4 }, { 8881, 10, -4 }, { -22968, 10, -4 }, { -3679, 10, -3 }, { -30845, 10, -4 }, { -16041, 10, -4 }, { -3046, 10, -3 }, { -21686, 10, -4 }, { -4723, 10, -4 }, { -10562, 10, -4 }, { -50417, 10, -4 }, { -23335, 10, -4 }, { -28155, 10, -4 }, { -13993, 10, -4 } }, y { { 11455, 10, -4 }, { -5428, 10, -4 }, { -629, 10, -3 }, { 5172, 10, -4 }, { -29344, 10, -4 }, { 22313, 10, -4 }, { -40279, 10, -4 }, { 48005, 10, -4 }, { -4645, 10, -4 }, { -819, 10, -3 }, { -17227, 10, -4 }, { -17059, 10, -4 }, { -8835, 10, -4 }, { -20349, 10, -4 }, { -20116, 10, -4 }, { -9746, 10, -4 }, { 2021, 10, -4 }, { -5246, 10, -4 }, { -1528, 10, -4 }, { -22596, 10, -4 }, { 3557, 10, -4 }, { -13538, 10, -4 }, { -27597, 10, -4 }, { 16201, 10, -4 }, { -1074, 10, -3 }, { 4834, 10, -4 }, { -29316, 10, -4 }, { -4267, 10, -4 }, { 348, 10, -3 }, { 25681, 10, -4 }, { 1969, 10, -3 }, { -15755, 10, -4 }, { 3865, 10, -3 }, { 32659, 10, -4 }, { -8428, 10, -4 }, { 4214, 10, -3 }, { -1482, 10, -3 }, { -9402, 10, -4 }, { 29619, 10, -4 }, { 61019, 10, -4 }, { -15756, 10, -4 }, { -28961, 10, -4 }, { -24222, 10, -4 }, { -2272, 10, -3 }, { 1001, 10, -4 }, { -1396, 10, -3 }, { -211, 10, -3 }, { 1233, 10, -4 }, { 11529, 10, -4 }, { 792, 10, -3 }, { -16429, 10, -4 }, { -5651, 10, -4 }, { -22216, 10, -4 }, { -22511, 10, -4 }, { -37727, 10, -4 }, { -16973, 10, -4 }, { 11098, 10, -4 }, { -5529, 10, -4 }, { 6869, 10, -4 }, { 12421, 10, -4 }, { -8537, 10, -4 }, { -25874, 10, -4 }, { 35334, 10, -4 }, { 1981, 10, -4 }, { -804, 10, -3 }, { 51999, 10, -4 }, { -1507, 10, -3 }, { -251, 10, -2 }, { 37965, 10, -4 }, { 33243, 10, -4 }, { 2294, 10, -3 }, { 67157, 10, -4 }, { 65781, 10, -4 }, { 60832, 10, -4 }, { -408, 10, -4 }, { -11422, 10, -4 }, { -25845, 10, -4 }, { -16241, 10, -4 } }, z { { -50455, 10, -4 }, { -33385, 10, -4 }, { 10732, 10, -4 }, { 2819, 10, -3 }, { 19504, 10, -4 }, { -184, 10, -3 }, { 11154, 10, -4 }, { 7428, 10, -4 }, { 27777, 10, -4 }, { 15326, 10, -4 }, { 349, 10, -4 }, { 11042, 10, -4 }, { 8234, 10, -4 }, { 2027, 10, -4 }, { 7825, 10, -4 }, { -11387, 10, -4 }, { -797, 10, -4 }, { 2222, 10, -3 }, { -12262, 10, -4 }, { 9883, 10, -4 }, { -917, 10, -4 }, { 9472, 10, -4 }, { 17848, 10, -4 }, { 4216, 10, -4 }, { -22874, 10, -4 }, { -24586, 10, -4 }, { 13021, 10, -4 }, { -34858, 10, -4 }, { -35751, 10, -4 }, { 3452, 10, -4 }, { 9635, 10, -4 }, { 6437, 10, -4 }, { 8105, 10, -4 }, { 1429, 10, -3 }, { -7036, 10, -4 }, { 13524, 10, -4 }, { -17884, 10, -4 }, { 16843, 10, -4 }, { -13301, 10, -4 }, { 12407, 10, -4 }, { -43608, 10, -4 }, { 8796, 10, -4 }, { -7085, 10, -4 }, { -2386, 10, -4 }, { -4784, 10, -4 }, { 28843, 10, -4 }, { 21996, 10, -4 }, { -10772, 10, -4 }, { 3214, 10, -4 }, { -2347, 10, -4 }, { -289, 10, -4 }, { 13499, 10, -4 }, { 16115, 10, -4 }, { 27565, 10, -4 }, { 19535, 10, -4 }, { -23362, 10, -4 }, { -25316, 10, -4 }, { -4341, 10, -3 }, { 36956, 10, -4 }, { 10661, 10, -4 }, { 13429, 10, -4 }, { 5002, 10, -4 }, { 1859, 10, -3 }, { -5488, 10, -4 }, { -10396, 10, -4 }, { 17351, 10, -4 }, { -14908, 10, -4 }, { -19678, 10, -4 }, { -10262, 10, -4 }, { -19294, 10, -4 }, { -19531, 10, -4 }, { 11074, 10, -4 }, { 6627, 10, -4 }, { 23145, 10, -4 }, { 34111, 10, -4 }, { -5362, 10, -3 }, { -4447, 10, -3 }, { -39329, 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 "042CAA5900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1484929, 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 { 81277, 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 { "11578080 2 17751629077787451996", "12422481 6 17561079211473328840", "12655364 131 16905487934675622936", "12786520 15 18201173147310341549", "12788726 201 18120688801351041503", "13165054 411 17824268326420365996", "14040222 75 17982184322897821033", "14068700 675 18114753719700875342", "15219462 58 18123732189871751338", "19319366 153 17830721064105515741", "20764821 26 18190463963794844971", "22223350 30 17753058473090190659", "23419403 2 17900235775310973966", "27425 322 17623565342196771332", "3493558 16 17895754131609486996", "3552219 110 17967536792369508816", "392239 28 18337656607950391522", "469060 322 17702642454820855166", "57527293 21 17561357353787773638", "653340 110 18194407692965646985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79256, 10, -2 }, { 932, 10, -2 }, { 558, 10, -2 }, { 438, 10, -2 }, { 51, 10, -2 }, { 1, 10, 1 }, { -669, 10, -2 }, { -631, 10, -2 }, { 503, 10, -2 }, { -309, 10, -2 }, { 364, 10, -2 }, { -64, 10, -2 }, { -156, 10, -2 }, { 28, 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 { 1636233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4586, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 6, 8, 10, 9, 11, 13, 5, 12, 18, 16, 4, 14, 3, 17, 7, 15, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.18", "10 -0.57", "11 -0.48", "12 -0.73", "14 0.3", "15 0.34", "16 0.12", "17 0.57", "18 0.28", "19 -0.14", "2 -0.46", "20 0.57", "23 0.06", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.57", "28 -0.15", "29 0.18", "3 -0.56", "30 0.08", "31 -0.15", "32 0.36", "33 0.08", "34 -0.15", "36 -0.15", "37 0.23", "38 0.66", "39 0.28", "4 -0.68", "40 0.28", "41 0.23", "5 -0.57", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.36", "60 0.15", "61 0.37", "63 0.15", "66 0.15", "7 -0.57", "75 0.5", "8 -0.36", "9 -0.65" } }, { 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 { 148, 10, -1 } }, { 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 { "16", "1 10 acceptor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 41 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 13 21 22 hydrophobe", "3 9 10 38 anion", "6 16 19 25 26 28 29 rings", "6 24 30 31 33 34 36 rings", "7 3 11 15 16 17 19 20 rings" } } }, count { heavy-atom 41, 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 4 } } }