PC-Compounds ::= { { id { id cid 70335576 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 22, 11, 23, 57, 8, 58, 59, 22, 25, 62, 27, 29, 7, 9, 10, 30, 8, 31, 32, 13, 22, 11, 33, 34, 14, 35, 36, 15, 37, 16, 17, 18, 38, 16, 39, 40, 15, 41, 42, 43, 44, 45, 46, 19, 47, 48, 20, 49, 50, 21, 51, 52, 21, 53, 54, 55, 56, 24, 60, 61, 26, 27, 63, 64, 65, 28, 66, 67, 29, 68, 69 }, order { double, 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 15, below 37, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -505, 10, -3 }, { 38399, 10, -4 }, { -18247, 10, -4 }, { -7504, 10, -4 }, { 53061, 10, -4 }, { 3818, 10, -4 }, { -10036, 10, -4 }, { -1727, 10, -3 }, { 1438, 10, -3 }, { 7473, 10, -4 }, { 28429, 10, -4 }, { -53775, 10, -4 }, { -31581, 10, -4 }, { 21496, 10, -4 }, { 31976, 10, -4 }, { -40181, 10, -4 }, { -63785, 10, -4 }, { -5241, 10, -3 }, { -7731, 10, -3 }, { -65954, 10, -4 }, { -75902, 10, -4 }, { -9337, 10, -4 }, { 38105, 10, -4 }, { 48264, 10, -4 }, { -317, 10, -4 }, { 61768, 10, -4 }, { 4446, 10, -3 }, { 70924, 10, -4 }, { 66105, 10, -4 }, { 3993, 10, -4 }, { -9434, 10, -4 }, { -16439, 10, -4 }, { 1418, 10, -3 }, { 12276, 10, -4 }, { 254, 10, -4 }, { 6908, 10, -4 }, { 28632, 10, -4 }, { -57752, 10, -4 }, { -30781, 10, -4 }, { -36898, 10, -4 }, { 21708, 10, -4 }, { 23983, 10, -4 }, { 41772, 10, -4 }, { 32731, 10, -4 }, { -41794, 10, -4 }, { -35016, 10, -4 }, { -59798, 10, -4 }, { -65211, 10, -4 }, { -45907, 10, -4 }, { -47772, 10, -4 }, { -81993, 10, -4 }, { -83984, 10, -4 }, { -64677, 10, -4 }, { -69979, 10, -4 }, { -85675, 10, -4 }, { -72573, 10, -4 }, { 47679, 10, -4 }, { -23472, 10, -4 }, { -9025, 10, -4 }, { 40169, 10, -4 }, { 28274, 10, -4 }, { -11519, 10, -4 }, { 6818, 10, -4 }, { 4966, 10, -4 }, { -7575, 10, -4 }, { 65265, 10, -4 }, { 34076, 10, -4 }, { 81497, 10, -4 }, { 72836, 10, -4 } }, y { { -5275, 10, -4 }, { 952, 10, -3 }, { 18031, 10, -4 }, { -8837, 10, -4 }, { -3397, 10, -3 }, { 25747, 10, -4 }, { 21014, 10, -4 }, { 11477, 10, -4 }, { 14955, 10, -4 }, { 38929, 10, -4 }, { 19706, 10, -4 }, { -3208, 10, -4 }, { 8665, 10, -4 }, { 43617, 10, -4 }, { 32858, 10, -4 }, { -596, 10, -4 }, { -8468, 10, -4 }, { -13007, 10, -4 }, { -11661, 10, -4 }, { -16195, 10, -4 }, { -21336, 10, -4 }, { -1636, 10, -4 }, { -1301, 10, -4 }, { -11953, 10, -4 }, { -21355, 10, -4 }, { -9995, 10, -4 }, { -24009, 10, -4 }, { -2001, 10, -3 }, { -31704, 10, -4 }, { 27906, 10, -4 }, { 16515, 10, -4 }, { 29873, 10, -4 }, { 12172, 10, -4 }, { 6042, 10, -4 }, { 46735, 10, -4 }, { 37675, 10, -4 }, { 21716, 10, -4 }, { 6281, 10, -4 }, { 4513, 10, -4 }, { 18218, 10, -4 }, { 46293, 10, -4 }, { 52692, 10, -4 }, { 36461, 10, -4 }, { 31281, 10, -4 }, { 4164, 10, -4 }, { -10072, 10, -4 }, { -17515, 10, -4 }, { -1049, 10, -4 }, { -8933, 10, -4 }, { -22342, 10, -4 }, { -2371, 10, -4 }, { -15964, 10, -4 }, { -23678, 10, -4 }, { -717, 10, -3 }, { -22872, 10, -4 }, { -31104, 10, -4 }, { 13761, 10, -4 }, { 12166, 10, -4 }, { 19039, 10, -4 }, { 2482, 10, -4 }, { -6096, 10, -4 }, { -5523, 10, -4 }, { -21975, 10, -4 }, { -22081, 10, -4 }, { -29486, 10, -4 }, { -721, 10, -4 }, { -26136, 10, -4 }, { -18705, 10, -4 }, { -39822, 10, -4 } }, z { { -17218, 10, -4 }, { 3319, 10, -4 }, { -17509, 10, -4 }, { 546, 10, -3 }, { 5523, 10, -4 }, { 1137, 10, -4 }, { 5503, 10, -4 }, { -4379, 10, -4 }, { 397, 10, -3 }, { 8091, 10, -4 }, { 38, 10, -4 }, { -1292, 10, -4 }, { 971, 10, -4 }, { 4293, 10, -4 }, { 705, 10, -3 }, { -775, 10, -3 }, { -11668, 10, -4 }, { 10439, 10, -4 }, { -5341, 10, -4 }, { 16729, 10, -4 }, { 6369, 10, -4 }, { -6261, 10, -4 }, { -6399, 10, -4 }, { -3237, 10, -4 }, { 5737, 10, -4 }, { -5913, 10, -4 }, { 2434, 10, -4 }, { -2876, 10, -4 }, { 2781, 10, -4 }, { -9594, 10, -4 }, { 15499, 10, -4 }, { 6744, 10, -4 }, { 14589, 10, -4 }, { -1816, 10, -4 }, { 5404, 10, -4 }, { 1898, 10, -3 }, { -10768, 10, -4 }, { 2568, 10, -4 }, { 11073, 10, -4 }, { 2113, 10, -4 }, { -6343, 10, -4 }, { 9911, 10, -4 }, { 3671, 10, -4 }, { 17891, 10, -4 }, { -17489, 10, -4 }, { -966, 10, -3 }, { -16437, 10, -4 }, { -19617, 10, -4 }, { 18245, 10, -4 }, { 6999, 10, -4 }, { -1861, 10, -4 }, { -12893, 10, -4 }, { 24632, 10, -4 }, { 21494, 10, -4 }, { 11082, 10, -4 }, { 2649, 10, -4 }, { 3249, 10, -4 }, { -23996, 10, -4 }, { -21706, 10, -4 }, { -165, 10, -2 }, { -6877, 10, -4 }, { 14168, 10, -4 }, { -2516, 10, -4 }, { 15273, 10, -4 }, { 4943, 10, -4 }, { -10364, 10, -4 }, { 4784, 10, -4 }, { -4875, 10, -4 }, { 5336, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04313C5800000001" }, { 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 { 463952, 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 { 50746, 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 { "10319688 140 18337112384123439172", "10411042 1 18340768148595077784", "10533779 47 18190476020976366907", "11408170 108 18044949103100182195", "117089 54 18339648815530194090", "12166972 35 18113905927325901724", "12788726 201 18124312702262502384", "13533116 47 18270963560776831377", "13540713 4 18337652166459218205", "13673619 4 18334014990657452485", "13782708 43 18186516596844727327", "13911852 28 18411980252171091749", "13955234 65 18127406967726740920", "14251764 30 18408323289418940579", "14394314 77 18268432331108507768", "15019793 15 18050850210725975747", "15351339 4 17822569387855789338", "15510800 12 18259987093341588010", "15927050 60 17909267223824389726", "16728300 4 18194392291561628470", "20165401 70 18270960275775911007", "20505436 4 17271447117111271692", "21033650 10 16226322613486692173", "21049683 271 18408609175976346276", "21130935 74 18267027353111708531", "21279426 13 18334005086974505653", "21682296 61 18411140229914598151", "23559900 14 17894915165608472743", "23569943 247 18410573964505680211", "3383291 50 18409727353046927922", "345986 75 17775291564128338216", "34797466 226 16950843738661557197", "437815 12 18408326574836579722", "439807 62 18333734585085283463", "4461854 278 17703790323728718654", "46194498 28 17822006554003543764", "5104073 3 17989491809618413233", "5309563 4 18340486656253660794", "54039377 194 18341336605039548958", "5718773 13 18409446947458453506", "58260988 647 18408328804436251265", "6697151 62 18198596918309782765", "7970288 3 18339640032406112610", "9962374 69 18269825561830928614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57101, 10, -2 }, { 2006, 10, -2 }, { 474, 10, -2 }, { 115, 10, -2 }, { 1542, 10, -2 }, { 348, 10, -2 }, { 13, 10, -2 }, { -2408, 10, -2 }, { -79, 10, -2 }, { -775, 10, -2 }, { -149, 10, -2 }, { 135, 10, -2 }, { -8, 10, -2 }, { 117, 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 { 1162087, 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 { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 47, 66, 23, 115, 93, 74, 39, 104, 68, 109, 19, 42, 103, 122, 50, 75, 70, 111, 41, 80, 113, 12, 72, 25, 27, 15, 125, 69, 62, 87, 126, 101, 81, 114, 46, 53, 105, 71, 95, 31, 44, 88, 63, 89, 73, 24, 36, 33, 21, 90, 106, 108, 35, 91, 99, 121, 102, 40, 123, 64, 116, 124, 5, 52, 118, 14, 9, 92, 59, 98, 83, 94, 120, 32, 34, 8, 79, 57, 76, 51, 85, 20, 22, 58, 97, 84, 28, 7, 82, 55, 17, 110, 117, 37, 38, 10, 119, 112, 11, 3, 65, 100, 29, 26, 107, 6, 67, 49, 60, 61, 13, 16, 18, 30, 77, 45, 78, 86, 54, 4, 48, 43, 56, 2, 96 } } } } }, 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 { "23", "1 -0.57", "11 0.27", "2 -0.9", "22 0.57", "23 0.41", "24 -0.14", "25 0.3", "26 -0.15", "27 0.16", "28 -0.15", "29 0.16", "3 -0.99", "4 -0.73", "5 -0.62", "57 0.36", "58 0.36", "59 0.36", "62 0.37", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "8 0.33" } }, { 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 { 124, 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 { "10", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 12 17 18 19 20 21 rings", "6 5 24 26 27 28 29 rings", "6 6 9 10 11 14 15 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }