PC-Compounds ::= { { id { id cid 74829791 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139 }, element { co, o, o, o, o, o, o, o, n, n, n, n, n, 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, 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, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 9, value -1 }, { aid 10, value -1 }, { aid 11, value -1 }, { aid 12, value -1 } } }, bonds { aid1 { 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 36, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 46, 46, 46, 47, 47, 47, 48, 50, 50, 50, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 60, 60, 60, 61, 61, 61, 65, 65, 65, 66, 66, 66 }, aid2 { 45, 49, 58, 59, 62, 63, 64, 20, 25, 22, 30, 37, 43, 40, 48, 45, 118, 119, 49, 124, 125, 58, 126, 127, 59, 65, 128, 62, 129, 130, 63, 133, 134, 64, 135, 136, 21, 22, 28, 23, 27, 29, 24, 67, 25, 31, 68, 26, 33, 69, 32, 70, 30, 34, 35, 45, 71, 72, 73, 74, 75, 76, 77, 78, 38, 42, 79, 80, 37, 46, 49, 81, 82, 47, 83, 84, 85, 86, 87, 37, 39, 50, 52, 40, 54, 43, 53, 88, 41, 89, 44, 55, 90, 58, 91, 92, 51, 93, 48, 56, 57, 94, 95, 96, 59, 97, 98, 51, 62, 99, 100, 101, 102, 103, 104, 60, 105, 106, 107, 108, 109, 61, 110, 111, 112, 113, 114, 115, 116, 117, 63, 120, 121, 64, 122, 123, 66, 131, 132, 137, 138, 139 }, order { double, double, double, double, double, double, 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, 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, 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, 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, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 9, top 21, bottom 22, below 28, parity any, type tetrahedral }, tetrahedral { center 21, above 20, top 23, bottom 27, below 29, parity any, type tetrahedral }, tetrahedral { center 22, above 10, top 20, bottom 24, below 67, parity any, type tetrahedral }, tetrahedral { center 23, above 21, top 25, bottom 31, below 68, parity any, type tetrahedral }, tetrahedral { center 24, above 22, top 26, bottom 33, below 69, parity any, type tetrahedral }, tetrahedral { center 25, above 9, top 23, bottom 32, below 70, parity any, type tetrahedral }, tetrahedral { center 26, above 24, top 30, bottom 34, below 35, parity any, type tetrahedral }, tetrahedral { center 36, above 37, top 39, bottom 50, below 52, parity any, type tetrahedral }, tetrahedral { center 39, above 36, top 43, bottom 53, below 88, parity any, type tetrahedral }, tetrahedral { center 40, above 12, top 38, bottom 41, below 89, parity any, type tetrahedral }, tetrahedral { center 41, above 40, top 44, bottom 55, below 90, parity any, type tetrahedral }, tetrahedral { center 43, above 11, top 39, bottom 51, below 93, parity any, type tetrahedral }, planar { left 30, ltop 10, lbottom 26, right 38, rtop 40, rbottom 54, parity any, type planar }, planar { left 32, ltop 25, lbottom 46, right 37, rtop 11, rbottom 36, parity any, type planar }, planar { left 48, ltop 12, lbottom 44, right 51, rtop 43, rbottom 101, parity any, type planar } }, coords { { type { twod, computed, units-unknown }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139 }, conformers { { x { { 67687, 10, -4 }, { 79846, 10, -4 }, { 82315, 10, -4 }, { 3772, 10, -3 }, { 116829, 10, -4 }, { 18405, 10, -4 }, { 4145, 10, -4 }, { 79406, 10, -4 }, { 57592, 10, -4 }, { 72206, 10, -4 }, { 42961, 10, -4 }, { 57266, 10, -4 }, { 71278, 10, -4 }, { 99119, 10, -4 }, { 2272, 10, -3 }, { 119404, 10, -4 }, { 3218, 10, -4 }, { 14632, 10, -4 }, { 65243, 10, -4 }, { 65396, 10, -4 }, { 62464, 10, -4 }, { 78056, 10, -4 }, { 5272, 10, -3 }, { 87163, 10, -4 }, { 49787, 10, -4 }, { 87163, 10, -4 }, { 62526, 10, -4 }, { 73887, 10, -4 }, { 71993, 10, -4 }, { 7773, 10, -3 }, { 4772, 10, -3 }, { 4037, 10, -3 }, { 94353, 10, -4 }, { 97051, 10, -4 }, { 88804, 10, -4 }, { 28021, 10, -4 }, { 37438, 10, -4 }, { 74813, 10, -4 }, { 28021, 10, -4 }, { 65396, 10, -4 }, { 62138, 10, -4 }, { 3772, 10, -3 }, { 37438, 10, -4 }, { 52394, 10, -4 }, { 71217, 10, -4 }, { 33663, 10, -4 }, { 103283, 10, -4 }, { 49461, 10, -4 }, { 91929, 10, -4 }, { 18023, 10, -4 }, { 40045, 10, -4 }, { 25141, 10, -4 }, { 20062, 10, -4 }, { 82162, 10, -4 }, { 67894, 10, -4 }, { 52333, 10, -4 }, { 42865, 10, -4 }, { 3272, 10, -3 }, { 113172, 10, -4 }, { 21326, 10, -4 }, { 6369, 10, -3 }, { 13215, 10, -4 }, { 13368, 10, -4 }, { 69446, 10, -4 }, { 129293, 10, -4 }, { 135525, 10, -4 }, { 81132, 10, -4 }, { 46555, 10, -4 }, { 9287, 10, -3 }, { 45426, 10, -4 }, { 56413, 10, -4 }, { 60441, 10, -4 }, { 70612, 10, -4 }, { 79152, 10, -4 }, { 77162, 10, -4 }, { 70114, 10, -4 }, { 77902, 10, -4 }, { 73873, 10, -4 }, { 46644, 10, -4 }, { 53546, 10, -4 }, { 100015, 10, -4 }, { 97822, 10, -4 }, { 102497, 10, -4 }, { 95079, 10, -4 }, { 9492, 10, -3 }, { 89822, 10, -4 }, { 82688, 10, -4 }, { 22466, 10, -4 }, { 69686, 10, -4 }, { 59282, 10, -4 }, { 38797, 10, -4 }, { 31894, 10, -4 }, { 33054, 10, -4 }, { 29064, 10, -4 }, { 29504, 10, -4 }, { 38262, 10, -4 }, { 97837, 10, -4 }, { 105256, 10, -4 }, { 18965, 10, -4 }, { 12152, 10, -4 }, { 35661, 10, -4 }, { 19204, 10, -4 }, { 23355, 10, -4 }, { 31078, 10, -4 }, { 14141, 10, -4 }, { 17222, 10, -4 }, { 86367, 10, -4 }, { 86718, 10, -4 }, { 77957, 10, -4 }, { 72267, 10, -4 }, { 72982, 10, -4 }, { 58533, 10, -4 }, { 52296, 10, -4 }, { 46133, 10, -4 }, { 44745, 10, -4 }, { 36957, 10, -4 }, { 40985, 10, -4 }, { 76667, 10, -4 }, { 65928, 10, -4 }, { 27247, 10, -4 }, { 24166, 10, -4 }, { 59317, 10, -4 }, { 58603, 10, -4 }, { 105079, 10, -4 }, { 97616, 10, -4 }, { 1962, 10, -3 }, { 1962, 10, -3 }, { 117137, 10, -4 }, { 237, 10, -4 }, { 0, 10, 0 }, { 134739, 10, -4 }, { 127321, 10, -4 }, { 9698, 10, -4 }, { 2035, 10, -3 }, { 68812, 10, -4 }, { 59068, 10, -4 }, { 130676, 10, -4 }, { 139389, 10, -4 }, { 140374, 10, -4 } }, y { { 0, 10, 0 }, { 43186, 10, -4 }, { 57724, 10, -4 }, { 27098, 10, -4 }, { 91331, 10, -4 }, { 59265, 10, -4 }, { 104708, 10, -4 }, { 135125, 10, -4 }, { 68346, 10, -4 }, { 81674, 10, -4 }, { 81674, 10, -4 }, { 95001, 10, -4 }, { 28133, 10, -4 }, { 53526, 10, -4 }, { 35759, 10, -4 }, { 74203, 10, -4 }, { 67593, 10, -4 }, { 118493, 10, -4 }, { 145094, 10, -4 }, { 62496, 10, -4 }, { 53079, 10, -4 }, { 74521, 10, -4 }, { 53079, 10, -4 }, { 77128, 10, -4 }, { 6217, 10, -3 }, { 8687, 10, -3 }, { 43079, 10, -4 }, { 57214, 10, -4 }, { 50048, 10, -4 }, { 89477, 10, -4 }, { 44419, 10, -4 }, { 65104, 10, -4 }, { 70178, 10, -4 }, { 88357, 10, -4 }, { 96735, 10, -4 }, { 76802, 10, -4 }, { 74195, 10, -4 }, { 98568, 10, -4 }, { 86544, 10, -4 }, { 101502, 10, -4 }, { 110593, 10, -4 }, { 44419, 10, -4 }, { 89151, 10, -4 }, { 110593, 10, -4 }, { 38133, 10, -4 }, { 57686, 10, -4 }, { 80536, 10, -4 }, { 101176, 10, -4 }, { 60476, 10, -4 }, { 76581, 10, -4 }, { 98568, 10, -4 }, { 67226, 10, -4 }, { 92599, 10, -4 }, { 10535, 10, -3 }, { 11877, 10, -3 }, { 120593, 10, -4 }, { 113625, 10, -4 }, { 35759, 10, -4 }, { 82023, 10, -4 }, { 102519, 10, -4 }, { 127844, 10, -4 }, { 67813, 10, -4 }, { 108573, 10, -4 }, { 136021, 10, -4 }, { 75689, 10, -4 }, { 67869, 10, -4 }, { 69138, 10, -4 }, { 53734, 10, -4 }, { 79549, 10, -4 }, { 57764, 10, -4 }, { 44118, 10, -4 }, { 3724, 10, -3 }, { 5195, 10, -3 }, { 5394, 10, -3 }, { 62479, 10, -4 }, { 4414, 10, -3 }, { 48168, 10, -4 }, { 55956, 10, -4 }, { 38313, 10, -4 }, { 42298, 10, -4 }, { 67653, 10, -4 }, { 75316, 10, -4 }, { 9132, 10, -3 }, { 94235, 10, -4 }, { 95717, 10, -4 }, { 10285, 10, -3 }, { 97752, 10, -4 }, { 8379, 10, -3 }, { 105977, 10, -4 }, { 116096, 10, -4 }, { 50525, 10, -4 }, { 4654, 10, -3 }, { 93535, 10, -4 }, { 61845, 10, -4 }, { 53088, 10, -4 }, { 53528, 10, -4 }, { 77573, 10, -4 }, { 74658, 10, -4 }, { 82709, 10, -4 }, { 78573, 10, -4 }, { 102953, 10, -4 }, { 69011, 10, -4 }, { 61288, 10, -4 }, { 6544, 10, -3 }, { 94439, 10, -4 }, { 87088, 10, -4 }, { 100794, 10, -4 }, { 109555, 10, -4 }, { 109907, 10, -4 }, { 114375, 10, -4 }, { 122314, 10, -4 }, { 120631, 10, -4 }, { 126793, 10, -4 }, { 120555, 10, -4 }, { 119533, 10, -4 }, { 115505, 10, -4 }, { 107717, 10, -4 }, { 25066, 10, -4 }, { 25, 10, -1 }, { 100679, 10, -4 }, { 10803, 10, -3 }, { 132239, 10, -4 }, { 1243, 10, -2 }, { 55232, 10, -4 }, { 47511, 10, -4 }, { 3039, 10, -3 }, { 41128, 10, -4 }, { 68432, 10, -4 }, { 62156, 10, -4 }, { 72892, 10, -4 }, { 78652, 10, -4 }, { 81567, 10, -4 }, { 122247, 10, -4 }, { 12089, 10, -3 }, { 150164, 10, -4 }, { 14565, 10, -3 }, { 64005, 10, -4 }, { 6302, 10, -3 }, { 71733, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, crossed, crossed, wavy, wavy, wavy, wavy, wavy, crossed }, aid1 { 20, 21, 22, 23, 24, 25, 26, 30, 32, 36, 39, 40, 41, 43, 48 }, aid2 { 28, 29, 10, 31, 33, 32, 35, 38, 37, 52, 53, 38, 55, 51, 51 } } } } } }, charge -4, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 207, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 19 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FF800000000100000000000000000000162C58B000000 00000000000000000000001E00100000000FA8C18004020002C000008802255250008000002002 000008810800080040120080001400000096008800031C89C09F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt;3-[2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amin o-3-oxo-propyl)-17-[3-(ethylamino)-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethy l-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt;3-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino -3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3 ,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt;3-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino -3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3 ,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt;3-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino -3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3 ,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt;3-[2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13 -bis(3-azanyl-3-oxidanylidene-propyl)-17-[3-(ethylamino)-3-oxidanylidene-propy l]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23 ,24-tetraid-8-yl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt;3-[2,7,18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-ami no-3-keto-propyl)-17-[3-(ethylamino)-3-keto-propyl]-1,2,5,7,12,12,15,17-octame thyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C47H73N11O7.Co/c1-10-54-37(65)17-18-44(6)28(19-34 (51)62)42-47(9)46(8,22-36(53)64)27(13-16-33(50)61)39(58-47)24(3)41-45(7,21-35( 52)63)25(11-14-31(48)59)29(55-41)20-30-43(4,5)26(12-15-32(49)60)38(56-30)23(2) 40(44)57-42;/h20,25-29,38-39,42H,10-19,21-22H2,1-9H3,(H2,48,59)(H2,49,60)(H2,5 0,61)(H2,51,62)(H2,52,63)(H2,53,64)(H,54,65);/q-4;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IDGFISSNUAITOT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "962.502637" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C47H73CoN11O7-4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "963.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)CCC1(C(C2C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(C ([N-]5)C(=C1[N-]2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C) CC(=O)N)C.[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)CCC1(C(C2C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(C ([N-]5)C(=C1[N-]2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C) CC(=O)N)C.[Co]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 292, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "962.502637" } }, count { heavy-atom 66, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 2, tautomers -1 } } }