PC-Compounds ::= { { id { id cid 54703779 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 16, 56, 15, 27, 30, 7, 8, 9, 10, 11, 13, 15, 20, 22, 12, 14, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 15, 16, 17, 40, 41, 18, 19, 21, 42, 43, 44, 23, 45, 24, 46, 21, 25, 47, 27, 48, 49, 26, 50, 26, 51, 52, 53, 54, 55, 28, 29, 57, 30, 58, 59 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 12, bottom 14, below 31, 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 }, conformers { { x { { 596, 10, -3 }, { -9989, 10, -4 }, { -57281, 10, -4 }, { 23138, 10, -4 }, { 45206, 10, -4 }, { 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10, -4 }, { -76504, 10, -4 } }, y { { -576, 10, -3 }, { 7421, 10, -4 }, { 13108, 10, -4 }, { 2606, 10, -4 }, { 20509, 10, -4 }, { 11601, 10, -4 }, { -4646, 10, -4 }, { 17102, 10, -4 }, { -1597, 10, -4 }, { 24719, 10, -4 }, { 6011, 10, -4 }, { 407, 10, -4 }, { 27754, 10, -4 }, { -19608, 10, -4 }, { 6756, 10, -4 }, { -272, 10, -4 }, { 23994, 10, -4 }, { -24535, 10, -4 }, { -28445, 10, -4 }, { 10623, 10, -4 }, { 4911, 10, -4 }, { 17845, 10, -4 }, { -38299, 10, -4 }, { -4221, 10, -3 }, { 15993, 10, -4 }, { -47136, 10, -4 }, { 8674, 10, -4 }, { -3754, 10, -4 }, { -7178, 10, -4 }, { 3404, 10, -4 }, { -3119, 10, -4 }, { 20696, 10, -4 }, { 19904, 10, -4 }, { 25, 10, -3 }, { -12227, 10, -4 }, { 2314, 10, -3 }, { 3544, 10, -3 }, { 2595, 10, -4 }, { 319, 10, -3 }, { 25993, 10, -4 }, { 38522, 10, -4 }, { 24366, 10, -4 }, { 14075, 10, -4 }, { 31109, 10, -4 }, { -18025, 10, -4 }, { -24737, 10, -4 }, { 4131, 10, -4 }, { 27361, 10, -4 }, { 20439, 10, -4 }, { -4214, 10, -3 }, { -4909, 10, -3 }, { 10085, 10, -4 }, { 15535, 10, -4 }, { 26517, 10, -4 }, { -57853, 10, -4 }, { -5095, 10, -4 }, { -9632, 10, -4 }, { -16225, 10, -4 }, { 5457, 10, -4 } }, z { { -25826, 10, -4 }, { 17173, 10, -4 }, { 3302, 10, -4 }, { 161, 10, -4 }, { 5485, 10, -4 }, { -1733, 10, -4 }, { 3979, 10, -4 }, { 1264, 10, -4 }, { 8382, 10, -4 }, { -2719, 10, -4 }, { 4389, 10, -4 }, { -3523, 10, -4 }, { 1647, 10, -4 }, { 2215, 10, -4 }, { 4979, 10, -4 }, { -16789, 10, -4 }, { 10563, 10, -4 }, { -7678, 10, -4 }, { 10485, 10, -4 }, { -15607, 10, -4 }, { -22974, 10, -4 }, { 617, 10, -3 }, { -9301, 10, -4 }, { 8862, 10, -4 }, { -22213, 10, -4 }, { -1031, 10, -4 }, { 8062, 10, -4 }, { 1379, 10, -3 }, { 12463, 10, -4 }, { 602, 10, -3 }, { 14776, 10, -4 }, { -5458, 10, -4 }, { 11491, 10, -4 }, { 19027, 10, -4 }, { 7519, 10, -4 }, { -13396, 10, -4 }, { -1295, 10, -4 }, { 112, 10, -2 }, { -5804, 10, -4 }, { -8855, 10, -4 }, { 2785, 10, -4 }, { 21174, 10, -4 }, { 8255, 10, -4 }, { 9026, 10, -4 }, { -14432, 10, -4 }, { 1822, 10, -3 }, { -33748, 10, -4 }, { 1638, 10, -4 }, { 16115, 10, -4 }, { -17026, 10, -4 }, { 15297, 10, -4 }, { -19569, 10, -4 }, { -33142, 10, -4 }, { -19767, 10, -4 }, { -2302, 10, -4 }, { -34831, 10, -4 }, { 18354, 10, -4 }, { 15783, 10, -4 }, { 2811, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B6A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 733527, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45674, 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 { "10074138 170 17899969736330661858", "10165383 225 18261405455347511652", "10369192 42 18335983159632133388", "10835480 77 18335698305186209929", "11135609 201 18270952561650436272", "11421498 54 18059575750061151456", "11578080 2 18116429250756895389", "12422481 6 17895198847760874579", "12788726 201 17836900654519698958", "13533116 47 18265062336690378427", "13540713 4 17896875457497069125", "13583140 156 18266173925365563373", "13782708 43 17749953245920665482", "15183329 4 10519720968346612889", "15219462 58 18050601510770353473", "15927050 60 18341332297061224238", "16114785 44 17626378288050648730", "17913733 40 18410853269752993464", "1813 80 17411048444787571246", "18785283 64 18336544915911511890", "19315958 150 18337115580195695001", "19319366 153 18202278108839867322", "20505436 4 17847058895738786541", "20693207 138 17825396176484310175", "21304303 172 17761214718816822866", "21756936 100 18200025295936399544", "22079108 93 18411138082019805552", "22149856 69 18046097976427076483", "22182313 1 17677047924523356647", "22224240 67 18338516442980399545", "229495 10 18268414746995036925", "23557571 272 17458632151394593397", "23559900 14 17823711754634738213", "244849 19 17898281719651647189", "25222932 49 18131069390189050367", "3178227 256 18337950091993388514", "3411729 13 18201726115226627301", "4340502 62 18410863169874111163", "437795 51 18341063934434558782", "4403749 210 18191863637754654961", "474 4 18341317917372631734", "563151 40 18200032979116103142", "59755656 520 18340483486836854104", "621550 34 18260829263392802981", "6442390 28 18336835289585582634", "6669772 16 18343025497575068702", "6691757 9 18124002854705785896", "6703917 75 18266760119772063772", "7399639 24 18187360995857362797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 1298, 10, -2 }, { 45, 10, -1 }, { 178, 10, -2 }, { 559, 10, -2 }, { 68, 10, -1 }, { -111, 10, -2 }, { -1177, 10, -2 }, { 594, 10, -2 }, { -647, 10, -2 }, { 16, 10, -2 }, { 143, 10, -2 }, { -19, 10, -2 }, { 172, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1256746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 92, 78, 66, 52, 95, 57, 33, 81, 99, 101, 70, 45, 88, 94, 97, 79, 102, 98, 87, 18, 47, 44, 53, 73, 26, 96, 55, 21, 91, 46, 103, 84, 31, 77, 56, 86, 51, 50, 100, 89, 24, 37, 85, 80, 38, 82, 90, 23, 67, 28, 74, 61, 5, 48, 83, 60, 69, 41, 63, 49, 42, 39, 71, 32, 75, 64, 16, 17, 65, 43, 25, 58, 34, 54, 11, 76, 40, 19, 36, 93, 62, 29, 59, 30, 72, 14, 15, 13, 35, 20, 10, 2, 68, 22, 4, 7, 9, 27, 6, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.53", "10 0.27", "11 0.27", "12 -0.12", "13 0.27", "14 -0.14", "15 0.62", "16 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.03", "21 -0.15", "22 0.48", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.04", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "5 -0.81", "50 0.15", "51 0.15", "55 0.15", "56 0.45", "57 0.15", "58 0.15", "59 0.15", "6 -0.47", "7 0.55", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "5 3 27 28 29 30 rings", "6 14 18 19 23 24 26 rings", "6 4 5 8 9 10 11 rings", "6 6 12 15 16 20 21 rings" } } }, count { heavy-atom 30, 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 8 } } }