PC-Compounds ::= { { id { id cid 40636701 }, 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 }, element { s, s, 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, 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, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 22, 24, 8, 19, 25, 26, 25, 9, 24, 48, 22, 24, 52, 12, 17, 20, 10, 11, 28, 13, 29, 30, 14, 31, 32, 16, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 18, 21, 23, 41, 42, 19, 43, 44, 45, 46, 47, 22, 25, 49, 50, 51, 27, 53, 54, 55, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 12, bottom 17, below 20, parity clockwise, 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 }, conformers { { x { { 6261, 10, -4 }, { -2279, 10, -3 }, { 45289, 10, -4 }, { 13019, 10, -4 }, { -6101, 10, -4 }, { -38149, 10, -4 }, { -14921, 10, -4 }, { 46256, 10, -4 }, { -42596, 10, -4 }, { -55562, 10, -4 }, { -44214, 10, -4 }, { 33919, 10, -4 }, { -67642, 10, -4 }, { -56312, 10, -4 }, { -69108, 10, -4 }, { 21326, 10, -4 }, { 58888, 10, -4 }, { 21728, 10, -4 }, { 34232, 10, -4 }, { 47989, 10, -4 }, { 7951, 10, -4 }, { -1248, 10, -4 }, { 7124, 10, -3 }, { -25033, 10, -4 }, { 4089, 10, -4 }, { 10266, 10, -4 }, { 21224, 10, -4 }, { -35043, 10, -4 }, { -54524, 10, -4 }, { -57441, 10, -4 }, { -45435, 10, -4 }, { -35195, 10, -4 }, { 33556, 10, -4 }, { 34808, 10, -4 }, { -76732, 10, -4 }, { -66751, 10, -4 }, { -54593, 10, -4 }, { -575, 10, -2 }, { -71639, 10, -4 }, { -77426, 10, -4 }, { 60035, 10, -4 }, { 58121, 10, -4 }, { 33609, 10, -4 }, { 36285, 10, -4 }, { 55083, 10, -4 }, { 51257, 10, -4 }, { 38575, 10, -4 }, { -4531, 10, -3 }, { 70344, 10, -4 }, { 79858, 10, -4 }, { 73713, 10, -4 }, { -18368, 10, -4 }, { 9912, 10, -4 }, { 597, 10, -4 }, { 21807, 10, -4 }, { 30977, 10, -4 }, { 19444, 10, -4 } }, y { { -23392, 10, -4 }, { -2808, 10, -3 }, { -15583, 10, -4 }, { 24518, 10, -4 }, { 19812, 10, -4 }, { -12647, 10, -4 }, { -8051, 10, -4 }, { -3677, 10, -4 }, { -235, 10, -3 }, { -6467, 10, -4 }, { 11078, 10, -4 }, { 5383, 10, -4 }, { -6234, 10, -4 }, { 11281, 10, -4 }, { 726, 10, -3 }, { -2645, 10, -4 }, { 3626, 10, -4 }, { -16331, 10, -4 }, { -24339, 10, -4 }, { -7177, 10, -4 }, { 2133, 10, -4 }, { -8115, 10, -4 }, { -4837, 10, -4 }, { -15822, 10, -4 }, { 15923, 10, -4 }, { 38535, 10, -4 }, { 46199, 10, -4 }, { -1232, 10, -4 }, { -16486, 10, -4 }, { 427, 10, -4 }, { 19001, 10, -4 }, { 1353, 10, -3 }, { 13304, 10, -4 }, { 10157, 10, -4 }, { -8378, 10, -4 }, { -14168, 10, -4 }, { 4475, 10, -4 }, { 2132, 10, -3 }, { 14931, 10, -4 }, { 6851, 10, -4 }, { 13253, 10, -4 }, { 5712, 10, -4 }, { -31545, 10, -4 }, { -29848, 10, -4 }, { -15389, 10, -4 }, { 15, 10, -2 }, { -10622, 10, -4 }, { -17907, 10, -4 }, { -14822, 10, -4 }, { -1, 10, -4 }, { -5869, 10, -4 }, { 689, 10, -4 }, { 41462, 10, -4 }, { 40657, 10, -4 }, { 43225, 10, -4 }, { 43991, 10, -4 }, { 56975, 10, -4 } }, z { { 1466, 10, -4 }, { 16449, 10, -4 }, { 5397, 10, -4 }, { 3033, 10, -4 }, { -8891, 10, -4 }, { 1886, 10, -4 }, { -1153, 10, -4 }, { -2728, 10, -4 }, { -7241, 10, -4 }, { -14293, 10, -4 }, { -36, 10, -4 }, { -25, 10, -3 }, { -4929, 10, -4 }, { 9307, 10, -4 }, { 2038, 10, -4 }, { -125, 10, -4 }, { 2033, 10, -4 }, { 144, 10, -3 }, { 2555, 10, -4 }, { -17595, 10, -4 }, { -1242, 10, -4 }, { -536, 10, -4 }, { -181, 10, -4 }, { 5184, 10, -4 }, { -2874, 10, -4 }, { 2093, 10, -4 }, { 9191, 10, -4 }, { -15095, 10, -4 }, { -18632, 10, -4 }, { -22625, 10, -4 }, { -7531, 10, -4 }, { 5696, 10, -4 }, { -7817, 10, -4 }, { 9599, 10, -4 }, { -10668, 10, -4 }, { 2584, 10, -4 }, { 17734, 10, -4 }, { 13541, 10, -4 }, { -5384, 10, -4 }, { 9159, 10, -4 }, { -309, 10, -3 }, { 12782, 10, -4 }, { 1077, 10, -3 }, { -6681, 10, -4 }, { -19068, 10, -4 }, { -23426, 10, -4 }, { -22018, 10, -4 }, { 6798, 10, -4 }, { 4205, 10, -4 }, { 4557, 10, -4 }, { -10787, 10, -4 }, { -5004, 10, -4 }, { -8457, 10, -4 }, { 6784, 10, -4 }, { 19714, 10, -4 }, { 4725, 10, -4 }, { 8654, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "026C111D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684563, 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 { 45766, 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 { "10050765 1 18123748927042675663", "10906281 52 18337126582804914375", "11089746 13 18130786771764225058", "11421498 54 12324229551615006551", "12107698 1 18272646853682345141", "12166972 35 18131631201506250441", "12236239 1 17989203729282388647", "12516196 113 18413387618263990614", "12549972 3 17970356021128129081", "12788726 201 18189894219376988282", "13140716 1 18264210382097241497", "13402501 40 18260828194251901359", "13540713 4 17972880538601682995", "13590594 115 18410859815732266481", "14068700 675 18131630075861289745", "14170010 4 18411696612794426177", "14251764 18 18408601457276263819", "14347329 18 16589406637165709461", "14394314 77 18339648819936087577", "14790565 3 18336834194685628380", "14849402 71 18338239361919262929", "15081414 286 18341055116465441599", "15131766 46 16197868502611331560", "15183329 4 18408601453107721699", "15475509 8 18058748908816448820", "15849732 13 17632857533636251349", "15927050 60 17837770393897116876", "1601671 61 18410012130599514542", "16087824 20 18338518517624300189", "16728300 4 12174242886365541908", "17980427 23 17774738497084270033", "18608769 82 17895483626385438467", "18681886 176 18202274836222675763", "19319366 153 17675920976202084034", "21033648 144 18263633126003247181", "21033648 29 17845923126076537482", "21150785 3 17489867150214115175", "21279426 13 18190737527489217623", "21304253 13 18343581854627362736", "21641784 216 17896617097591442404", "221357 26 18408878521748491973", "23559900 14 18339636845413362995", "23569943 247 17984150253561830535", "24771293 8 18058433452697191952", "24771750 20 17973177393413474796", "3004659 81 17967813800248571458", "3178227 256 18260843579162158307", "335352 9 18408604781807564262", "34797466 226 16988843903598150374", "34934 24 18408038511591832434", "4073 2 18041565839908901690", "4340502 62 16008750191124204874", "59755656 215 18335705997330140934", "6328613 192 18261118512107644036", "67856867 119 18200870786076468985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1613, 10, -2 }, { 376, 10, -2 }, { 108, 10, -2 }, { 962, 10, -2 }, { 454, 10, -2 }, { 9, 10, -2 }, { -174, 10, -2 }, { 215, 10, -2 }, { -221, 10, -2 }, { -157, 10, -2 }, { 4, 10, -1 }, { -26, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1087698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3153, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 42, 7, 53, 73, 41, 60, 48, 26, 79, 72, 57, 71, 51, 82, 64, 25, 61, 83, 50, 59, 11, 78, 35, 19, 63, 47, 4, 6, 66, 33, 43, 45, 80, 24, 68, 37, 65, 14, 62, 9, 39, 17, 23, 49, 22, 81, 56, 29, 84, 27, 20, 13, 28, 46, 74, 5, 18, 75, 32, 85, 55, 76, 38, 31, 69, 34, 44, 40, 67, 52, 70, 36, 54, 58, 16, 3, 10, 21, 12, 15, 8, 2, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "12 0.18", "16 -0.18", "18 -0.14", "19 0.46", "2 -0.38", "21 -0.09", "22 0.1", "24 0.5", "25 0.81", "26 0.28", "3 -0.56", "4 -0.43", "48 0.37", "5 -0.57", "52 0.37", "6 -0.73", "7 -0.49", "8 0.28", "9 0.3" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 16 18 21 22 rings", "6 3 8 12 16 18 19 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 27, 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 7 } } }