PC-Compounds ::= { { id { id cid 7405808 }, 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 }, element { s, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 23, 11, 25, 28, 24, 11, 12, 14, 21, 23, 23, 24, 44, 9, 10, 11, 29, 10, 30, 31, 32, 33, 13, 16, 34, 15, 35, 36, 15, 17, 18, 37, 38, 39, 20, 40, 19, 41, 20, 21, 42, 22, 43, 25, 26, 27, 45, 28, 46, 47 }, order { single, single, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 16, below 34, 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 }, conformers { { x { { 29816, 10, -4 }, { -56235, 10, -4 }, { 70014, 10, -4 }, { 39894, 10, -4 }, { -43347, 10, -4 }, { 19897, 10, -4 }, { 43925, 10, -4 }, { -67548, 10, -4 }, { -80036, 10, -4 }, { -78524, 10, -4 }, { -55103, 10, -4 }, { -41602, 10, -4 }, { -26394, 10, -4 }, { -30763, 10, -4 }, { -20847, 10, -4 }, { -47661, 10, -4 }, { -2753, 10, -3 }, { -7581, 10, -4 }, { -428, 10, -3 }, { -14187, 10, -4 }, { 9362, 10, -4 }, { 1274, 10, -3 }, { 31169, 10, -4 }, { 47789, 10, -4 }, { 62331, 10, -4 }, { 69191, 10, -4 }, { 8277, 10, -3 }, { 8274, 10, -3 }, { -66294, 10, -4 }, { -86832, 10, -4 }, { -80185, 10, -4 }, { -77274, 10, -4 }, { -84289, 10, -4 }, { -46478, 10, -4 }, { -23349, 10, -4 }, { -23091, 10, -4 }, { -45929, 10, -4 }, { -4327, 10, -3 }, { -58456, 10, -4 }, { -34912, 10, -4 }, { -8, 10, -3 }, { -11833, 10, -4 }, { 6449, 10, -4 }, { 51276, 10, -4 }, { 65293, 10, -4 }, { 9149, 10, -3 }, { 90516, 10, -4 } }, y { { -28486, 10, -4 }, { -12375, 10, -4 }, { -2096, 10, -4 }, { 15028, 10, -4 }, { 4824, 10, -4 }, { -5449, 10, -4 }, { -7166, 10, -4 }, { 7308, 10, -4 }, { 168, 10, -3 }, { 2954, 10, -4 }, { -995, 10, -4 }, { 18605, 10, -4 }, { 2122, 10, -3 }, { -1643, 10, -4 }, { 7435, 10, -4 }, { 19804, 10, -4 }, { -14865, 10, -4 }, { 3582, 10, -4 }, { -9717, 10, -4 }, { -18865, 10, -4 }, { -14058, 10, -4 }, { -26951, 10, -4 }, { -11976, 10, -4 }, { 5944, 10, -4 }, { 8341, 10, -4 }, { 19505, 10, -4 }, { 15823, 10, -4 }, { 259, 10, -3 }, { 17985, 10, -4 }, { 8526, 10, -4 }, { -8316, 10, -4 }, { -6144, 10, -4 }, { 1063, 10, -3 }, { 25814, 10, -4 }, { 27358, 10, -4 }, { 26003, 10, -4 }, { 29813, 10, -4 }, { 12499, 10, -4 }, { 1811, 10, -3 }, { -22221, 10, -4 }, { 109, 10, -2 }, { -29238, 10, -4 }, { -35404, 10, -4 }, { -1393, 10, -3 }, { 29162, 10, -4 }, { 22037, 10, -4 }, { -4546, 10, -4 } }, z { { -6806, 10, -4 }, { 10303, 10, -4 }, { -514, 10, -4 }, { 5039, 10, -4 }, { 12, 10, -2 }, { -548, 10, -4 }, { -1016, 10, -4 }, { 5298, 10, -4 }, { 11113, 10, -4 }, { -3761, 10, -4 }, { 5861, 10, -4 }, { -4259, 10, -4 }, { -4659, 10, -4 }, { 713, 10, -4 }, { -3067, 10, -4 }, { -18276, 10, -4 }, { 3401, 10, -4 }, { -4269, 10, -4 }, { -1692, 10, -4 }, { 2132, 10, -4 }, { -2875, 10, -4 }, { -6375, 10, -4 }, { -2328, 10, -4 }, { 2561, 10, -4 }, { 272, 10, -3 }, { 5639, 10, -4 }, { 4108, 10, -4 }, { 357, 10, -4 }, { 6741, 10, -4 }, { 16061, 10, -4 }, { 15269, 10, -4 }, { -9504, 10, -4 }, { -8781, 10, -4 }, { 2391, 10, -4 }, { 3891, 10, -4 }, { -13928, 10, -4 }, { -22368, 10, -4 }, { -25161, 10, -4 }, { -18183, 10, -4 }, { 6348, 10, -4 }, { -7123, 10, -4 }, { 4404, 10, -4 }, { -8801, 10, -4 }, { -2929, 10, -4 }, { 8516, 10, -4 }, { 5557, 10, -4 }, { -1946, 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 "007100F000000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670947, 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 { 40683, 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 { "10 15 18260266352125722898", "10165383 225 18272933838664038674", "10411042 1 17766566755892262206", "106641 1 17749392584941771193", "10674148 151 10879994648863483207", "10835480 77 18336260125346805493", "11408170 108 13912592815487657392", "11409948 8 18335990878289303299", "12838862 33 18271229591425503712", "13073987 5 17749949951727896995", "13402501 40 18411697691042623220", "13914758 101 13840261460497467247", "14257110 125 18412543202498786620", "14394314 77 18058458620821302241", "14849402 71 18131636690680664081", "14933364 13 18410293619099261712", "15183329 4 10663824065777826637", "15289351 153 18341043001153834648", "15728490 51 18201437017622392111", "15840311 113 17895199939843234612", "18335252 98 18412830196693654163", "18608769 82 18411418448952703211", "19302320 297 18335415829730221200", "19611394 137 18041853929029019433", "20281389 69 18334856113327153392", "21033648 29 17677896734267009869", "21033650 10 14189586208394096355", "21150785 3 15339122342315155147", "21365058 27 16559033788242730127", "21792938 169 17844798210192661214", "22224240 67 18408040723404628498", "23559900 14 18050566240109242766", "23569943 247 7997980055211311861", "24771293 8 18411142420590928165", "25269216 80 15840974672834111789", "2838139 119 18341322367090788348", "306946 40 17822280268406477493", "3411729 13 18408884015323542706", "34797466 226 17917716760109203206", "3545911 37 18412263930618713718", "4073 2 18409454695711909275", "4093350 32 17131840823929142020", "4325135 7 18272650151821310191", "44280117 145 17773310355802069878", "5104073 3 18189057490938755443", "54076057 127 17845947250781549943", "5470011 282 12751235944078059032", "5758199 1 18272653449897504330", "58902169 19 15841545306241853920", "59682541 35 18333736840385978939", "59682541 52 16558766590032443844", "6126387 218 12035445055793776710", "6691757 9 15647063642228670705", "9663363 56 8430317918730439436", "9953998 17 18333454257518728347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 2477, 10, -2 }, { 253, 10, -2 }, { 93, 10, -2 }, { 1577, 10, -2 }, { 87, 10, -2 }, { 16, 10, -2 }, { -1295, 10, -2 }, { -52, 10, -1 }, { 169, 10, -2 }, { 54, 10, -2 }, { -117, 10, -2 }, { -19, 10, -2 }, { 207, 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 { 1198796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3012, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 54, 37, 35, 70, 32, 59, 67, 61, 63, 41, 24, 64, 48, 29, 28, 62, 53, 66, 57, 51, 23, 55, 10, 74, 20, 30, 39, 60, 33, 43, 42, 56, 21, 22, 44, 46, 36, 58, 26, 50, 31, 34, 16, 65, 25, 49, 9, 68, 47, 52, 71, 40, 11, 72, 14, 69, 19, 12, 73, 18, 75, 13, 8, 3, 7, 15, 17, 4, 1, 6, 27, 45, 2, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 -0.2", "11 0.63", "12 0.3", "13 0.14", "14 0.12", "15 -0.14", "17 -0.15", "18 -0.15", "19 0.05", "2 -0.57", "20 -0.15", "21 0.17", "22 -0.11", "23 0.44", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.1", "3 -0.28", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 -0.1", "9 -0.2" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 21 22 23 rings", "5 3 25 26 27 28 rings", "5 5 12 13 14 15 rings", "6 14 15 17 18 19 20 rings" } } }, count { heavy-atom 28, 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 3 } } }