PC-Compounds ::= { { id { id cid 46902870 }, 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 }, element { o, o, n, n, n, 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, 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, 1, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 9, 14, 12, 16, 4, 11, 13, 5, 15, 8, 28, 29, 8, 26, 10, 12, 36, 11, 37, 38, 39, 40, 41, 42, 15, 17, 16, 43, 44, 18, 45, 46, 23, 47, 48, 20, 22, 20, 21, 24, 49, 25, 26, 25, 50, 51, 52, 53, 27, 54, 55, 56, 28, 57, 58, 59, 60, 30, 61, 62, 31, 32, 33, 63, 34, 64, 35, 65, 35, 66, 67 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 12, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -83877, 10, -4 }, { -95117, 10, -4 }, { -41933, 10, -4 }, { -41785, 10, -4 }, { -29094, 10, -4 }, { 55976, 10, -4 }, { 42163, 10, -4 }, { 55082, 10, -4 }, { -7548, 10, -3 }, { -62509, 10, -4 }, { -55013, 10, -4 }, { -82755, 10, -4 }, { -29377, 10, -4 }, { -96247, 10, -4 }, { -21366, 10, -4 }, { -103441, 10, -4 }, { -2652, 10, -3 }, { -7121, 10, -4 }, { 12962, 10, -4 }, { -947, 10, -4 }, { 20696, 10, -4 }, { 612, 10, -4 }, { -21183, 10, -4 }, { 19221, 10, -4 }, { 14521, 10, -4 }, { 35051, 10, -4 }, { 18189, 10, -4 }, { 4369, 10, -3 }, { 68826, 10, -4 }, { 75221, 10, -4 }, { 81446, 10, -4 }, { 74906, 10, -4 }, { 87355, 10, -4 }, { 80813, 10, -4 }, { 87038, 10, -4 }, { -73411, 10, -4 }, { -64616, 10, -4 }, { -56087, 10, -4 }, { -60624, 10, -4 }, { -52838, 10, -4 }, { -7676, 10, -3 }, { -84908, 10, -4 }, { -102313, 10, -4 }, { -94164, 10, -4 }, { -112724, 10, -4 }, { -105915, 10, -4 }, { -19045, 10, -4 }, { -35266, 10, -4 }, { -692, 10, -3 }, { -4039, 10, -4 }, { -11872, 10, -4 }, { -19183, 10, -4 }, { -2847, 10, -3 }, { 29649, 10, -4 }, { 14077, 10, -4 }, { 20356, 10, -4 }, { 23245, 10, -4 }, { 22851, 10, -4 }, { 7755, 10, -4 }, { 42267, 10, -4 }, { 67515, 10, -4 }, { 75327, 10, -4 }, { 81818, 10, -4 }, { 70071, 10, -4 }, { 92212, 10, -4 }, { 80562, 10, -4 }, { 91639, 10, -4 } }, y { { -1722, 10, -4 }, { -2105, 10, -3 }, { 7359, 10, -4 }, { 20245, 10, -4 }, { 23619, 10, -4 }, { 10296, 10, -4 }, { 14423, 10, -4 }, { 1346, 10, -3 }, { -1054, 10, -3 }, { -3246, 10, -4 }, { 5, 10, -2 }, { -14683, 10, -4 }, { 2138, 10, -4 }, { -8071, 10, -4 }, { 1264, 10, -3 }, { -12237, 10, -4 }, { -11791, 10, -4 }, { 12373, 10, -4 }, { 3259, 10, -4 }, { 3517, 10, -4 }, { 11859, 10, -4 }, { 20974, 10, -4 }, { -13083, 10, -4 }, { -6374, 10, -4 }, { 20717, 10, -4 }, { 11806, 10, -4 }, { -1633, 10, -4 }, { 9139, 10, -4 }, { 8544, 10, -4 }, { -4765, 10, -4 }, { -6821, 10, -4 }, { -15017, 10, -4 }, { -1913, 10, -3 }, { -27325, 10, -4 }, { -29382, 10, -4 }, { -19398, 10, -4 }, { 5909, 10, -4 }, { -9521, 10, -4 }, { 7742, 10, -4 }, { -8151, 10, -4 }, { -21802, 10, -4 }, { -6052, 10, -4 }, { -966, 10, -4 }, { -16721, 10, -4 }, { -17509, 10, -4 }, { -3537, 10, -4 }, { -16027, 10, -4 }, { -18271, 10, -4 }, { -3137, 10, -4 }, { 27936, 10, -4 }, { -7471, 10, -4 }, { -23586, 10, -4 }, { -9279, 10, -4 }, { -8643, 10, -4 }, { -16039, 10, -4 }, { 27537, 10, -4 }, { 7978, 10, -4 }, { -8932, 10, -4 }, { -419, 10, -4 }, { 6619, 10, -4 }, { 9814, 10, -4 }, { 16742, 10, -4 }, { 109, 10, -3 }, { -13554, 10, -4 }, { -20728, 10, -4 }, { -3531, 10, -3 }, { -38965, 10, -4 } }, z { { -621, 10, -3 }, { 1076, 10, -3 }, { -5327, 10, -4 }, { -1551, 10, -4 }, { 459, 10, -4 }, { -2697, 10, -4 }, { 13268, 10, -4 }, { 10322, 10, -4 }, { 1356, 10, -4 }, { 4453, 10, -4 }, { -8339, 10, -4 }, { 14121, 10, -4 }, { -5848, 10, -4 }, { -9527, 10, -4 }, { -213, 10, -3 }, { 3189, 10, -4 }, { -9691, 10, -4 }, { -1066, 10, -4 }, { 8801, 10, -4 }, { 7766, 10, -4 }, { 1005, 10, -4 }, { -8862, 10, -4 }, { -24011, 10, -4 }, { 18372, 10, -4 }, { -7826, 10, -4 }, { 1888, 10, -4 }, { 32831, 10, -4 }, { -8436, 10, -4 }, { -8967, 10, -4 }, { -5875, 10, -4 }, { 6437, 10, -4 }, { -15329, 10, -4 }, { 9294, 10, -4 }, { -1247, 10, -3 }, { -158, 10, -4 }, { -4792, 10, -4 }, { 10129, 10, -4 }, { 10756, 10, -4 }, { -1436, 10, -3 }, { -14648, 10, -4 }, { 19882, 10, -4 }, { 20536, 10, -4 }, { -1522, 10, -3 }, { -15929, 10, -4 }, { 802, 10, -4 }, { 9381, 10, -4 }, { -2883, 10, -4 }, { -8545, 10, -4 }, { 13969, 10, -4 }, { -15802, 10, -4 }, { -25311, 10, -4 }, { -26355, 10, -4 }, { -31248, 10, -4 }, { 1594, 10, -3 }, { 17477, 10, -4 }, { -13969, 10, -4 }, { 34232, 10, -4 }, { 39526, 10, -4 }, { 35931, 10, -4 }, { -18855, 10, -4 }, { -19782, 10, -4 }, { -5665, 10, -4 }, { 13877, 10, -4 }, { -24951, 10, -4 }, { 18876, 10, -4 }, { -19828, 10, -4 }, { 2067, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAE5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761382, 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 { 45677, 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 { "10533779 1 11963977922305234606", "10533779 47 16988297412355326231", "11456790 92 16487259889399990435", "11607047 74 18117284855840775460", "11991303 11 15358276935168554002", "12539765 74 11602816879046274528", "13383665 225 14707482521873697495", "14202775 3 18262523706271943787", "150020 25 17313107475168635571", "15183329 4 17313672547722033056", "15419008 145 15410906132879216483", "15461852 350 16660360373079402789", "15604295 49 9943811067343166155", "15773216 30 16443333227212574930", "15840311 113 17676490600576563220", "16991971 28 17894917338424529229", "1754911 235 13406797730897861455", "17899979 19 9439401341497662351", "1818759 1 18260551134538370715", "20105231 36 18260268577589149987", "2026 5 18271244903126813302", "20771845 171 14635143496367745128", "20982279 24 17822870753242096843", "21095086 128 18335421274798342035", "21102433 48 17988638641205849423", "21267235 1 18334858342278530237", "21344244 181 18335141995078025426", "21792934 111 12895078405729751824", "21792961 116 18409442576015242013", "22149856 69 13110965332121937356", "22899556 105 18116997677263208546", "23569917 315 18334019367509254258", "23569943 247 17974007254990428610", "23576562 1 14924527353814821367", "3178227 256 15985103024620758076", "3918712 181 8790588292539950934", "437795 160 13542456588646462261", "439807 62 18272371984138586374", "4403749 210 10087628321895713301", "45377200 153 18188777274757468523", "4625314 4 17968380138893525573", "5028188 123 18187933828989929540", "54039377 194 18409167705806519799", "57035037 87 9799690393876343035", "6081469 158 18334574637722780348", "6523845 18 17846775213818759147", "9937071 3 18411418418787926282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67866, 10, -2 }, { 3449, 10, -2 }, { 25, 10, -1 }, { 177, 10, -2 }, { 3028, 10, -2 }, { 51, 10, -2 }, { 81, 10, -2 }, { 2973, 10, -2 }, { -87, 10, -2 }, { -292, 10, -2 }, { -36, 10, -2 }, { -87, 10, -2 }, { 56, 10, -2 }, { 147, 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 { 1459199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 105, 43, 151, 83, 103, 157, 118, 82, 44, 149, 99, 80, 135, 71, 109, 42, 160, 120, 87, 154, 165, 17, 23, 56, 53, 133, 33, 115, 60, 117, 116, 153, 66, 49, 144, 16, 107, 36, 106, 128, 114, 34, 138, 167, 104, 97, 24, 20, 74, 93, 61, 79, 67, 11, 85, 73, 19, 123, 37, 127, 108, 15, 96, 76, 112, 47, 166, 122, 101, 48, 68, 159, 51, 102, 58, 31, 32, 130, 54, 111, 124, 12, 129, 131, 137, 26, 164, 163, 18, 125, 132, 41, 126, 162, 100, 81, 91, 9, 25, 146, 139, 27, 86, 155, 13, 134, 28, 29, 77, 38, 8, 90, 98, 141, 46, 21, 150, 156, 52, 121, 89, 22, 152, 64, 70, 69, 143, 92, 94, 119, 3, 113, 148, 57, 147, 161, 5, 142, 40, 62, 6, 2, 88, 110, 65, 59, 84, 50, 10, 55, 14, 158, 7, 63, 78, 72, 4, 35, 145, 75, 30, 95, 136, 39, 140 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.56", "11 0.26", "12 0.28", "13 -0.33", "14 0.28", "15 0.17", "16 0.28", "17 0.18", "18 0.05", "19 -0.14", "2 -0.56", "20 -0.15", "21 0.05", "22 -0.15", "24 0.14", "25 -0.15", "26 0.17", "28 -0.3", "29 0.4", "3 0.31", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.42", "49 0.15", "5 -0.23", "50 0.15", "56 0.15", "6 0.31", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.23", "8 -0.42", "9 0.28" } }, { 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 { 102, 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 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 27 hydrophobe", "5 3 4 5 13 15 rings", "5 6 7 8 26 28 rings", "6 1 2 9 12 14 16 rings", "6 18 19 20 21 22 25 rings", "6 30 31 32 33 34 35 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 1 } } }