PC-Compounds ::= { { id { id cid 53383156 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 11, 12, 20, 31, 25, 35, 8, 9, 12, 11, 19, 40, 13, 14, 10, 11, 36, 13, 15, 16, 17, 14, 18, 20, 21, 37, 22, 38, 23, 39, 24, 41, 26, 42, 43, 27, 24, 44, 25, 45, 25, 46, 47, 28, 29, 30, 48, 32, 49, 33, 50, 31, 51, 52, 34, 53, 34, 54, 55, 56, 57, 58 }, order { double, double, 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, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 36, parity any, 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 }, conformers { { x { { -75, 10, -2 }, { 11689, 10, -4 }, { 31964, 10, -4 }, { -18517, 10, -4 }, { 12256, 10, -4 }, { -21172, 10, -4 }, { 39305, 10, -4 }, { -1734, 10, -4 }, { 19981, 10, -4 }, { -6197, 10, -4 }, { -10153, 10, -4 }, { 1774, 10, -3 }, { 33308, 10, -4 }, { 32439, 10, -4 }, { 14701, 10, -4 }, { 542, 10, -4 }, { -17072, 10, -4 }, { 41144, 10, -4 }, { -31002, 10, -4 }, { 39286, 10, -4 }, { 22596, 10, -4 }, { -3595, 10, -4 }, { -21209, 10, -4 }, { 35821, 10, -4 }, { -1447, 10, -3 }, { -42243, 10, -4 }, { 52292, 10, -4 }, { -41388, 10, -4 }, { -53543, 10, -4 }, { 53008, 10, -4 }, { 40388, 10, -4 }, { -51834, 10, -4 }, { -63989, 10, -4 }, { -63134, 10, -4 }, { -29705, 10, -4 }, { -3155, 10, -4 }, { 4415, 10, -4 }, { 8978, 10, -4 }, { -22651, 10, -4 }, { -2271, 10, -3 }, { 5152, 10, -3 }, { -34801, 10, -4 }, { -26121, 10, -4 }, { 1838, 10, -3 }, { 1681, 10, -4 }, { -29718, 10, -4 }, { 41982, 10, -4 }, { 60305, 10, -4 }, { -32657, 10, -4 }, { -5432, 10, -3 }, { 61639, 10, -4 }, { 36007, 10, -4 }, { -51168, 10, -4 }, { -72786, 10, -4 }, { -71266, 10, -4 }, { -38779, 10, -4 }, { -27556, 10, -4 }, { -3154, 10, -3 } }, y { { -12692, 10, -4 }, { 1266, 10, -3 }, { 24147, 10, -4 }, { 45206, 10, -4 }, { -8104, 10, -4 }, { -2067, 10, -3 }, { -9135, 10, -4 }, { -76, 10, -2 }, { -19718, 10, -4 }, { 65, 10, -2 }, { -13916, 10, -4 }, { 2653, 10, -4 }, { -19976, 10, -4 }, { 1568, 10, -4 }, { -30901, 10, -4 }, { 13997, 10, -4 }, { 12013, 10, -4 }, { -31353, 10, -4 }, { -27178, 10, -4 }, { 12997, 10, -4 }, { -42171, 10, -4 }, { 27006, 10, -4 }, { 25021, 10, -4 }, { -42409, 10, -4 }, { 32518, 10, -4 }, { -17934, 10, -4 }, { 14678, 10, -4 }, { -10178, 10, -4 }, { -17104, 10, -4 }, { 27696, 10, -4 }, { 33042, 10, -4 }, { -1592, 10, -4 }, { -8519, 10, -4 }, { -763, 10, -4 }, { 50216, 10, -4 }, { -13005, 10, -4 }, { -31459, 10, -4 }, { 9811, 10, -4 }, { 6714, 10, -4 }, { -20871, 10, -4 }, { -31621, 10, -4 }, { -35848, 10, -4 }, { -3104, 10, -3 }, { -50779, 10, -4 }, { 3279, 10, -3 }, { 2869, 10, -3 }, { -51166, 10, -4 }, { 747, 10, -3 }, { -10735, 10, -4 }, { -2308, 10, -3 }, { 32573, 10, -4 }, { 42537, 10, -4 }, { 4447, 10, -4 }, { -7868, 10, -4 }, { 5924, 10, -4 }, { 44445, 10, -4 }, { 50853, 10, -4 }, { 60427, 10, -4 } }, z { { 14073, 10, -4 }, { 5798, 10, -4 }, { 14691, 10, -4 }, { -20522, 10, -4 }, { -48, 10, -2 }, { -2926, 10, -4 }, { 3188, 10, -4 }, { -8892, 10, -4 }, { -7546, 10, -4 }, { -1198, 10, -3 }, { 2131, 10, -4 }, { 2138, 10, -4 }, { -3291, 10, -4 }, { 5617, 10, -4 }, { -14203, 10, -4 }, { -21623, 10, -4 }, { -5206, 10, -4 }, { -5699, 10, -4 }, { 5432, 10, -4 }, { 1209, 10, -3 }, { -16551, 10, -4 }, { -24489, 10, -4 }, { -8072, 10, -4 }, { -12288, 10, -4 }, { -17713, 10, -4 }, { 9123, 10, -4 }, { 16242, 10, -4 }, { 20684, 10, -4 }, { 988, 10, -4 }, { 2175, 10, -3 }, { 20568, 10, -4 }, { 24113, 10, -4 }, { 4416, 10, -4 }, { 15978, 10, -4 }, { -13221, 10, -4 }, { -18307, 10, -4 }, { -17587, 10, -4 }, { -27048, 10, -4 }, { 2422, 10, -4 }, { -12964, 10, -4 }, { -2443, 10, -4 }, { -9, 10, -3 }, { 14459, 10, -4 }, { -21661, 10, -4 }, { -32023, 10, -4 }, { -2434, 10, -4 }, { -14093, 10, -4 }, { 15437, 10, -4 }, { 27126, 10, -4 }, { -8056, 10, -4 }, { 26043, 10, -4 }, { 23277, 10, -4 }, { 33115, 10, -4 }, { -1921, 10, -4 }, { 18645, 10, -4 }, { -15301, 10, -4 }, { -25, 10, -2 }, { -16723, 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 "032E8FF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1097522, 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 { 55874, 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 { "10165383 225 18270972366245427212", "11297750 10 18264774255379344086", "11445158 3 17702948019715403551", "12422481 6 18261948673498819649", "12633046 712 17911531895596922036", "12788726 201 17822307776658917493", "12988421 55 17700103755792635376", "13383668 251 18201987855557301770", "13540713 4 18265605494717367492", "13757389 114 17548709929284043828", "140371 6 18261396706108823941", "14790565 3 17841150275123154944", "15420108 30 17616818077265142036", "15629462 23 16689076034092911119", "15775530 1 18337942382009939006", "15840311 113 18201170875747168971", "17913733 40 18130778001741459952", "17980427 23 18049440641392747727", "1813 80 17967822669107695583", "18365409 1 17339557511539380767", "18393751 57 18053370291570822504", "1979834 28 18337963414158708803", "20600515 1 17459185355729531883", "20739085 24 18191873546133157613", "21639891 77 17905330620057658058", "22182313 1 18260823774577735727", "22223350 30 17754444665168106888", "229495 10 18059281111062224015", "244849 19 18267858381141765844", "25223398 141 17680723518690663917", "3380486 145 18264192781447934983", "3493558 16 18059027128519491433", "5171179 24 18268710511264760975", "552612 73 18339649945185240204", "563151 74 17917427657033126602", "613672 6 17968384532692607435", "621550 34 18412539942360418982", "6523845 18 18200879573811853632", "7399639 24 18339913913864468846", "9658208 31 17755300063576656829", "9777508 108 18045498608739595741", "9981440 41 17695297700062556584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68186, 10, -2 }, { 121, 10, -1 }, { 609, 10, -2 }, { 241, 10, -2 }, { 906, 10, -2 }, { 246, 10, -2 }, { -13, 10, -2 }, { -153, 10, -2 }, { -951, 10, -2 }, { -323, 10, -2 }, { 36, 10, -1 }, { 13, 10, -2 }, { 201, 10, -2 }, { 644, 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 { 1511447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3611, 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 { 1, 26, 63, 58, 66, 87, 36, 47, 68, 88, 65, 11, 41, 85, 30, 64, 90, 50, 52, 34, 80, 75, 56, 43, 22, 28, 54, 37, 78, 48, 45, 39, 35, 70, 40, 89, 8, 69, 31, 42, 33, 82, 86, 21, 84, 83, 55, 59, 44, 38, 6, 20, 3, 23, 81, 9, 73, 53, 51, 12, 32, 24, 57, 25, 2, 29, 62, 72, 67, 46, 76, 14, 16, 60, 27, 19, 79, 74, 10, 49, 71, 61, 77, 13, 7, 5, 17, 4, 15, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.57", "10 -0.14", "11 0.57", "12 0.63", "13 0.18", "14 0.53", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.37", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.73", "7 -0.63", "8 0.5", "9 0.12" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "5 3 20 27 30 31 rings", "6 10 16 17 22 23 25 rings", "6 26 28 29 32 33 34 rings", "6 5 7 9 12 13 14 rings", "6 9 13 15 18 21 24 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }