PC-Compounds ::= { { id { id cid 60528364 }, 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, f, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 4, 5, 9, 17, 24, 17, 19, 21, 11, 11, 12, 13, 21, 22, 40, 25, 14, 28, 29, 15, 30, 31, 16, 32, 33, 16, 34, 35, 36, 37, 18, 20, 38, 20, 21, 39, 23, 24, 25, 41, 26, 27, 27, 42, 43 }, order { double, double, single, single, single, single, single, double, 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, double, single, single, single, double, double, single, single, single, double, 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 { { -38559, 10, -4 }, { 18673, 10, -4 }, { -1302, 10, -3 }, { -32478, 10, -4 }, { -49008, 10, -4 }, { 15993, 10, -4 }, { 71678, 10, -4 }, { 57849, 10, -4 }, { -43973, 10, -4 }, { 13225, 10, -4 }, { 60204, 10, -4 }, { -5175, 10, -3 }, { -33692, 10, -4 }, { -5881, 10, -3 }, { -4049, 10, -3 }, { -48894, 10, -4 }, { -25664, 10, -4 }, { -26138, 10, -4 }, { -5337, 10, -4 }, { -12938, 10, -4 }, { 8518, 10, -4 }, { 26257, 10, -4 }, { 36711, 10, -4 }, { 28648, 10, -4 }, { 49555, 10, -4 }, { 41492, 10, -4 }, { 51945, 10, -4 }, { -45093, 10, -4 }, { -59353, 10, -4 }, { -28317, 10, -4 }, { -2646, 10, -3 }, { -66236, 10, -4 }, { -64234, 10, -4 }, { -32942, 10, -4 }, { -46945, 10, -4 }, { -42319, 10, -4 }, { -54279, 10, -4 }, { -34879, 10, -4 }, { -9461, 10, -4 }, { 6276, 10, -4 }, { 35268, 10, -4 }, { 43345, 10, -4 }, { 61819, 10, -4 } }, y { { 2877, 10, -4 }, { -23683, 10, -4 }, { 7224, 10, -4 }, { -604, 10, -3 }, { 12087, 10, -4 }, { 21667, 10, -4 }, { -416, 10, -4 }, { 15922, 10, -4 }, { -6285, 10, -4 }, { 1315, 10, -4 }, { 4661, 10, -4 }, { 1352, 10, -4 }, { -15128, 10, -4 }, { -8376, 10, -4 }, { -25085, 10, -4 }, { -17953, 10, -4 }, { 122, 10, -2 }, { 24463, 10, -4 }, { 16409, 10, -4 }, { 27196, 10, -4 }, { 13578, 10, -4 }, { -423, 10, -3 }, { 2873, 10, -4 }, { -16768, 10, -4 }, { -256, 10, -3 }, { -22202, 10, -4 }, { -15098, 10, -4 }, { 7886, 10, -4 }, { 7539, 10, -4 }, { -207, 10, -2 }, { -9169, 10, -4 }, { -14167, 10, -4 }, { -281, 10, -3 }, { -31347, 10, -4 }, { -31764, 10, -4 }, { -1237, 10, -3 }, { -25314, 10, -4 }, { 30683, 10, -4 }, { 3596, 10, -3 }, { -4545, 10, -4 }, { 12623, 10, -4 }, { -31964, 10, -4 }, { -19645, 10, -4 } }, z { { 14646, 10, -4 }, { 1512, 10, -3 }, { 6792, 10, -4 }, { 24279, 10, -4 }, { 18551, 10, -4 }, { -7281, 10, -4 }, { -8515, 10, -4 }, { -13388, 10, -4 }, { 1208, 10, -4 }, { 4066, 10, -4 }, { -838, 10, -3 }, { -8992, 10, -4 }, { -5031, 10, -4 }, { -1838, 10, -3 }, { -14372, 10, -4 }, { -24928, 10, -4 }, { 7007, 10, -4 }, { 793, 10, -4 }, { 369, 10, -4 }, { -3519, 10, -4 }, { -1219, 10, -4 }, { 3802, 10, -4 }, { -2098, 10, -4 }, { 9429, 10, -4 }, { -2372, 10, -4 }, { 9157, 10, -4 }, { 3256, 10, -4 }, { -14729, 10, -4 }, { -4123, 10, -4 }, { 271, 10, -3 }, { -10702, 10, -4 }, { -12748, 10, -4 }, { -26103, 10, -4 }, { -19256, 10, -4 }, { -8531, 10, -4 }, { -31704, 10, -4 }, { -30998, 10, -4 }, { -5, 10, -2 }, { -8803, 10, -4 }, { 8662, 10, -4 }, { -6497, 10, -4 }, { 13539, 10, -4 }, { 3227, 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 "039B96EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508808, 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 { 55925, 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 { "10042902 136 17845644992742443503", "10447042 23 18113334189822042826", "11135609 187 17970628717551188180", "11135926 11 17821731607012781666", "11315621 246 18272373083323037030", "11545043 162 15841554071794773283", "12553582 1 18261109673291347737", "12596602 18 17203887474775443864", "12633257 1 17275114942124864737", "12788726 201 18341890749829698889", "13422730 153 18187925127464887188", "13782708 43 15985105227870351534", "14251764 30 16845577491871274510", "14767858 380 18333736849160679236", "14787075 74 18409456899282774368", "14840074 17 18411422791439075783", "14950920 106 13470404534800400079", "15183329 4 18335686219121216125", "15188451 53 17203033145824845639", "15250474 111 18339071601800290498", "15352257 5 17131844131671392198", "15537594 2 18410019827212531691", "15799311 1 17845949437225358542", "15880784 105 17775003522151529713", "17857418 61 18413102857705941692", "20775530 9 18055055813111779743", "21033648 29 13262684789954922428", "21315759 148 16200432472836866314", "2303208 19 15195573403044186668", "23516275 137 17840903735163374154", "23522609 53 18127721320752052824", "23559900 14 17967818292151425305", "24771293 8 18340486764303856120", "3004659 81 18339347661202386695", "314194 84 18409170995819897536", "328310 1195 15719679856860681166", "339767 52 18343007909399278159", "3459 110 12966833702515367709", "3882209 13 16232479748978292330", "4098825 35 17676203594298620629", "4325135 7 18408325467383870228", "46194498 28 16154286038501349597", "463206 1 18410006676365757579", "504579 68 18260834761404603542", "6431902 208 18261117386794408075", "6691757 9 17274833433326440275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50206, 10, -2 }, { 1607, 10, -2 }, { 278, 10, -2 }, { 177, 10, -2 }, { 1274, 10, -2 }, { 6, 10, -2 }, { 24, 10, -2 }, { -572, 10, -2 }, { -552, 10, -2 }, { -149, 10, -2 }, { -47, 10, -2 }, { -205, 10, -2 }, { -6, 10, -1 }, { -363, 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 { 106107, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 283, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 99, 134, 30, 70, 22, 68, 105, 77, 151, 111, 44, 150, 34, 19, 178, 115, 133, 175, 95, 135, 122, 62, 174, 33, 154, 157, 124, 41, 43, 170, 55, 112, 165, 42, 120, 119, 173, 86, 50, 78, 132, 20, 156, 26, 152, 140, 56, 21, 9, 7, 126, 71, 89, 8, 88, 172, 3, 107, 74, 106, 14, 164, 81, 96, 58, 32, 53, 171, 37, 35, 79, 130, 160, 72, 52, 149, 66, 82, 98, 92, 16, 118, 28, 143, 125, 23, 87, 159, 84, 73, 31, 69, 114, 145, 147, 29, 5, 54, 137, 141, 166, 128, 61, 40, 64, 38, 27, 15, 162, 102, 93, 104, 6, 97, 158, 47, 168, 179, 121, 142, 169, 75, 13, 17, 136, 100, 25, 76, 60, 139, 144, 49, 127, 48, 177, 65, 39, 90, 116, 36, 129, 24, 4, 10, 153, 131, 85, 45, 161, 57, 91, 59, 123, 12, 80, 148, 2, 11, 109, 46, 108, 113, 155, 18, 176, 101, 51, 146, 167, 163, 83, 138, 110, 67, 103, 63, 117, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.5", "10 -0.55", "11 0.91", "12 0.36", "13 0.36", "17 0.08", "18 -0.15", "19 0.05", "2 -0.19", "20 -0.15", "21 0.71", "22 0.12", "23 -0.15", "24 0.19", "25 0.13", "26 -0.15", "27 -0.15", "3 -0.28", "38 0.15", "39 0.15", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.65", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.85" } }, { 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 { 72, 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 { "11", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "5 3 17 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 27, 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 2 } } }