PC-Compound ::= { id { id cid 245084 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 19, 24, 5, 7, 34, 12, 15, 44, 16, 23, 9, 13, 25, 7, 8, 26, 27, 28, 29, 10, 30, 31, 11, 32, 33, 12, 35, 36, 14, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 16, 17, 18, 19, 48, 20, 21, 20, 49, 22, 50, 23, 51, 52, 53, 54, 55 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 9, bottom 13, below 25, 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 }, conformers { { x { { 46673, 10, -4 }, { -57888, 10, -4 }, { 16087, 10, -4 }, { 37136, 10, -4 }, { -69727, 10, -4 }, { -33423, 10, -4 }, { -45749, 10, -4 }, { -20554, 10, -4 }, { -82326, 10, -4 }, { -8207, 10, -4 }, { -81065, 10, -4 }, { 4643, 10, -4 }, { -7163, 10, -3 }, { -93662, 10, -4 }, { 29179, 10, -4 }, { 39673, 10, -4 }, { 31444, 10, -4 }, { 52821, 10, -4 }, { 4442, 10, -3 }, { 55102, 10, -4 }, { 63388, 10, -4 }, { 60807, 10, -4 }, { 47617, 10, -4 }, { 35244, 10, -4 }, { -68449, 10, -4 }, { -33978, 10, -4 }, { -33177, 10, -4 }, { -45885, 10, -4 }, { -44862, 10, -4 }, { -20846, 10, -4 }, { -19875, 10, -4 }, { -90904, 10, -4 }, { -84566, 10, -4 }, { -5763, 10, -3 }, { -8779, 10, -4 }, { -8036, 10, -4 }, { -79187, 10, -4 }, { -72577, 10, -4 }, { 5159, 10, -4 }, { 4301, 10, -4 }, { -80743, 10, -4 }, { -63377, 10, -4 }, { -72662, 10, -4 }, { 14583, 10, -4 }, { -9561, 10, -3 }, { -102376, 10, -4 }, { -9258, 10, -3 }, { 22989, 10, -4 }, { 6525, 10, -3 }, { 73694, 10, -4 }, { 68856, 10, -4 }, { 4499, 10, -3 }, { 38908, 10, -4 }, { 29837, 10, -4 }, { 28752, 10, -4 } }, y { { 31542, 10, -4 }, { -1794, 10, -4 }, { -4536, 10, -4 }, { -22425, 10, -4 }, { 6633, 10, -4 }, { -2913, 10, -4 }, { 607, 10, -3 }, { 5163, 10, -4 }, { -1416, 10, -4 }, { -3845, 10, -4 }, { -9039, 10, -4 }, { 4253, 10, -4 }, { 13747, 10, -4 }, { -17012, 10, -4 }, { -186, 10, -4 }, { -9321, 10, -4 }, { 13478, 10, -4 }, { -4405, 10, -4 }, { 1825, 10, -3 }, { 9338, 10, -4 }, { -13596, 10, -4 }, { -27104, 10, -4 }, { -30966, 10, -4 }, { 40084, 10, -4 }, { 14201, 10, -4 }, { -10715, 10, -4 }, { -7985, 10, -4 }, { 10918, 10, -4 }, { 13914, 10, -4 }, { 10438, 10, -4 }, { 12788, 10, -4 }, { 5406, 10, -4 }, { -8554, 10, -4 }, { -6767, 10, -4 }, { -11342, 10, -4 }, { -9364, 10, -4 }, { -1981, 10, -4 }, { -15957, 10, -4 }, { 11554, 10, -4 }, { 9651, 10, -4 }, { 19835, 10, -4 }, { 20529, 10, -4 }, { 6622, 10, -4 }, { -14475, 10, -4 }, { -24398, 10, -4 }, { -10432, 10, -4 }, { -22344, 10, -4 }, { 2022, 10, -3 }, { 1312, 10, -3 }, { -10275, 10, -4 }, { -34347, 10, -4 }, { -41394, 10, -4 }, { 50294, 10, -4 }, { 40011, 10, -4 }, { 37765, 10, -4 } }, z { { -4856, 10, -4 }, { 4799, 10, -4 }, { 1451, 10, -4 }, { 2403, 10, -4 }, { 3885, 10, -4 }, { 382, 10, -3 }, { 2947, 10, -4 }, { 1991, 10, -4 }, { 231, 10, -4 }, { 2491, 10, -4 }, { -12993, 10, -4 }, { 1056, 10, -4 }, { 17275, 10, -4 }, { -16019, 10, -4 }, { 121, 10, -4 }, { 628, 10, -4 }, { -1706, 10, -4 }, { -765, 10, -4 }, { -3071, 10, -4 }, { -2603, 10, -4 }, { -256, 10, -4 }, { 1572, 10, -4 }, { 2836, 10, -4 }, { -5233, 10, -4 }, { -397, 10, -3 }, { -3877, 10, -4 }, { 13549, 10, -4 }, { -6892, 10, -4 }, { 10535, 10, -4 }, { -7622, 10, -4 }, { 9846, 10, -4 }, { -365, 10, -4 }, { 8272, 10, -4 }, { 1369, 10, -3 }, { -5502, 10, -4 }, { 11975, 10, -4 }, { -21166, 10, -4 }, { -1265, 10, -3 }, { 9223, 10, -4 }, { -8487, 10, -4 }, { 17068, 10, -4 }, { 1964, 10, -3 }, { 25543, 10, -4 }, { 281, 10, -3 }, { -8179, 10, -4 }, { -16793, 10, -4 }, { -25517, 10, -4 }, { -2018, 10, -4 }, { -3677, 10, -4 }, { -1282, 10, -4 }, { 1989, 10, -4 }, { 4286, 10, -4 }, { -6723, 10, -4 }, { 4292, 10, -4 }, { -13746, 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 "0003BD5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576341, 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 { 45701, 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 { "10162869 55 18411411847413882966", "10299344 5 18201719549002470303", "10411042 1 18120093880626894018", "10835480 77 18261677090005624769", "11135609 127 18268987760357961184", "11386260 185 18186519925217990460", "11719270 70 17560803199737594119", "13167372 99 18270408191651749329", "13533116 47 18408609149636420656", "14170010 4 18408324376657388304", "14251764 18 18273215292377110615", "14429380 56 18334850654302602677", "15183329 4 18408602552978110795", "15419008 47 17313100835107524813", "15419008 91 17168416177897906781", "1577012 14 18201727245573549449", "17844677 252 18337117769410755712", "19427546 62 18262805202221447378", "20157964 124 18409169930668183280", "20165401 70 18199746951432568718", "21267235 1 18339367336864735886", "21315759 40 18131634478719147833", "21315763 28 18411700972429013105", "21344244 78 18270388405296293992", "221357 26 18187929439517151396", "23081809 10 18202848751749693857", "23522609 53 17987263125973109265", "249057 25 18130518461321589865", "255183 451 18198352749998994374", "335352 9 18408610249849772478", "397830 11 17387429028378924401", "4073 2 18041288775815793610", "44555599 121 18270694090772043625", "68570916 9 18343586265911657693", "9962374 69 18409721864009755162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 2827, 10, -2 }, { 322, 10, -2 }, { 98, 10, -2 }, { 6698, 10, -2 }, { 154, 10, -2 }, { 4, 10, -2 }, { -923, 10, -2 }, { 445, 10, -2 }, { -791, 10, -2 }, { 51, 10, -2 }, { 245, 10, -2 }, { 0, 10, 0 }, { -357, 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 { 962091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2764, 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, 54, 4, 48, 42, 141, 110, 31, 162, 61, 122, 92, 29, 125, 43, 100, 161, 76, 93, 65, 114, 104, 45, 113, 16, 143, 41, 112, 33, 24, 59, 155, 6, 116, 17, 106, 79, 82, 90, 39, 149, 105, 139, 95, 136, 124, 138, 23, 63, 137, 12, 75, 37, 117, 21, 78, 163, 52, 130, 121, 123, 153, 13, 49, 50, 119, 127, 55, 66, 131, 9, 22, 73, 128, 80, 70, 86, 159, 56, 71, 147, 85, 18, 96, 68, 135, 145, 150, 47, 158, 30, 87, 132, 10, 11, 19, 5, 129, 74, 88, 148, 20, 154, 27, 165, 57, 67, 108, 133, 69, 94, 26, 8, 118, 144, 58, 152, 101, 38, 115, 72, 32, 109, 156, 62, 60, 15, 35, 98, 34, 164, 160, 81, 142, 103, 53, 3, 97, 40, 77, 157, 28, 107, 36, 146, 83, 14, 99, 102, 140, 166, 44, 7, 120, 46, 2, 51, 84, 64, 134, 91, 25, 111, 89, 126, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "23", "1 -0.36", "12 0.37", "15 0.1", "16 0.31", "17 -0.15", "19 0.08", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 0.28", "3 -0.87", "34 0.36", "4 -0.62", "44 0.4", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "7 0.27" } }, { 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 { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 15 16 17 18 19 20 rings", "6 4 16 18 21 22 23 rings" } } }, count { heavy-atom 24, 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 1 } }