PC-Compounds ::= { { id { id cid 60485558 }, 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 }, element { s, f, f, f, o, o, 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, 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, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 5, 6, 8, 17, 31, 31, 31, 18, 12, 13, 14, 15, 16, 18, 21, 46, 27, 32, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 20, 22, 44, 23, 45, 25, 26, 24, 47, 24, 48, 29, 28, 31, 30, 49, 28, 30, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 54037, 10, -4 }, { -61544, 10, -4 }, { -46275, 10, -4 }, { -40646, 10, -4 }, { 62501, 10, -4 }, { 54569, 10, -4 }, { -7424, 10, -4 }, { 37777, 10, -4 }, { 11732, 10, -4 }, { -23937, 10, -4 }, { -68649, 10, -4 }, { 35697, 10, -4 }, { 27998, 10, -4 }, { 21332, 10, -4 }, { 13782, 10, -4 }, { -1989, 10, -4 }, { 56885, 10, -4 }, { -11183, 10, -4 }, { 61775, 10, -4 }, { 54216, 10, -4 }, { -35293, 10, -4 }, { 63998, 10, -4 }, { 56439, 10, -4 }, { 61331, 10, -4 }, { -47468, 10, -4 }, { -34195, 10, -4 }, { -5745, 10, -3 }, { -58546, 10, -4 }, { 63707, 10, -4 }, { -45274, 10, -4 }, { -48929, 10, -4 }, { -67608, 10, -4 }, { -81367, 10, -4 }, { 37603, 10, -4 }, { 42485, 10, -4 }, { 29276, 10, -4 }, { 29371, 10, -4 }, { 19943, 10, -4 }, { 19728, 10, -4 }, { 11914, 10, -4 }, { 6805, 10, -4 }, { -2868, 10, -4 }, { -526, 10, -3 }, { 63899, 10, -4 }, { 5039, 10, -3 }, { -25419, 10, -4 }, { 67819, 10, -4 }, { 54334, 10, -4 }, { -25163, 10, -4 }, { -67905, 10, -4 }, { 7393, 10, -3 }, { 62242, 10, -4 }, { 56728, 10, -4 }, { -43924, 10, -4 }, { -60243, 10, -4 }, { -64933, 10, -4 }, { -77115, 10, -4 }, { -85134, 10, -4 }, { -80564, 10, -4 }, { -89053, 10, -4 } }, y { { 15014, 10, -4 }, { 24558, 10, -4 }, { 27674, 10, -4 }, { 2632, 10, -3 }, { 23188, 10, -4 }, { 16127, 10, -4 }, { -7379, 10, -4 }, { 16686, 10, -4 }, { 12218, 10, -4 }, { 8369, 10, -4 }, { -24111, 10, -4 }, { 17051, 10, -4 }, { 7614, 10, -4 }, { 21293, 10, -4 }, { 12036, 10, -4 }, { 16128, 10, -4 }, { -1881, 10, -4 }, { 4158, 10, -4 }, { -5168, 10, -4 }, { -11949, 10, -4 }, { 313, 10, -4 }, { -18521, 10, -4 }, { -25301, 10, -4 }, { -28588, 10, -4 }, { 6058, 10, -4 }, { -13542, 10, -4 }, { -15908, 10, -4 }, { -2053, 10, -4 }, { -42865, 10, -4 }, { -21651, 10, -4 }, { 20868, 10, -4 }, { -38517, 10, -4 }, { -18239, 10, -4 }, { 7204, 10, -4 }, { 24312, 10, -4 }, { 8026, 10, -4 }, { -2714, 10, -4 }, { 2111, 10, -3 }, { 31625, 10, -4 }, { 21968, 10, -4 }, { 5048, 10, -4 }, { 18921, 10, -4 }, { 24751, 10, -4 }, { 2503, 10, -4 }, { -963, 10, -3 }, { 18381, 10, -4 }, { -20955, 10, -4 }, { -33054, 10, -4 }, { -18781, 10, -4 }, { 2657, 10, -4 }, { -4575, 10, -3 }, { -44535, 10, -4 }, { -49476, 10, -4 }, { -32371, 10, -4 }, { -42559, 10, -4 }, { -41451, 10, -4 }, { -43468, 10, -4 }, { -11616, 10, -4 }, { -12689, 10, -4 }, { -25892, 10, -4 } }, z { { -8539, 10, -4 }, { -5468, 10, -4 }, { 9695, 10, -4 }, { -11206, 10, -4 }, { -114, 10, -4 }, { -22959, 10, -4 }, { 11229, 10, -4 }, { -3428, 10, -4 }, { 7908, 10, -4 }, { 5708, 10, -4 }, { -4236, 10, -4 }, { 11327, 10, -4 }, { -1008, 10, -3 }, { 1435, 10, -3 }, { -6644, 10, -4 }, { 11117, 10, -4 }, { -4289, 10, -4 }, { 9416, 10, -4 }, { 8354, 10, -4 }, { -13569, 10, -4 }, { 317, 10, -3 }, { 11718, 10, -4 }, { -10205, 10, -4 }, { 2438, 10, -4 }, { -48, 10, -3 }, { 4362, 10, -4 }, { -1748, 10, -4 }, { -294, 10, -3 }, { 6034, 10, -4 }, { 1902, 10, -4 }, { -1831, 10, -4 }, { -3029, 10, -4 }, { -7961, 10, -4 }, { 15719, 10, -4 }, { 15912, 10, -4 }, { -20946, 10, -4 }, { -672, 10, -3 }, { 25227, 10, -4 }, { 10989, 10, -4 }, { -10949, 10, -4 }, { -11409, 10, -4 }, { 217, 10, -2 }, { 5186, 10, -4 }, { 15747, 10, -4 }, { -23467, 10, -4 }, { 4724, 10, -4 }, { 21597, 10, -4 }, { -17524, 10, -4 }, { 7127, 10, -4 }, { -5768, 10, -4 }, { 3398, 10, -4 }, { 1676, 10, -3 }, { 784, 10, -4 }, { 2959, 10, -4 }, { -10064, 10, -4 }, { 7184, 10, -4 }, { -53, 10, -2 }, { -86, 10, -4 }, { -17374, 10, -4 }, { -9519, 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 "039AEFB600000001" }, { 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 { 845973, 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 { 45689, 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 { "10209105 3 18339640166458090199", "117089 54 17414453688888015822", "11719270 70 17917993841392411918", "11796584 16 18410577262828689752", "13533116 47 18410578379789250984", "1361 4 18339643450683316863", "13782708 43 18272368711225501615", "14118638 360 18339931510240206412", "14347332 77 18413672417719734633", "15183329 4 17822010913046435176", "15230672 131 18265612092314583307", "15352257 5 18412546526239179183", "15419008 42 17984138149957855932", "15475509 35 18201712977702482098", "17134984 74 18340492270256016502", "19958102 18 18187362138228973095", "20028762 73 18270684156787195430", "21585483 132 18188761756914209282", "21641784 216 14707202185120959510", "21781055 127 17558829491299548017", "23522609 53 18124349126826280993", "23559900 14 18342168964583912489", "23569943 247 18264488390751158027", "25269216 80 15720537510079698858", "3004659 81 18335989688625436000", "3986486 107 9150602596356722634", "4046055 25 18333453127384225964", "4197921 191 18336551606874181140", "4258327 124 11169913884119306467", "439807 62 18341614845520678823", "504579 68 17603859014635264595", "5085150 59 18059572451943271903", "531348 171 18336266739411532425", "5718773 13 18342173375536144603", "5719381 36 17916857053955055351", "59682541 52 17821450175275666518", "6697151 62 17489008405868800304", "99344 41 18408881807335747954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62362, 10, -2 }, { 2482, 10, -2 }, { 429, 10, -2 }, { 131, 10, -2 }, { 1164, 10, -2 }, { 306, 10, -2 }, { -2, 10, -1 }, { 1679, 10, -2 }, { -463, 10, -2 }, { -56, 10, -2 }, { 16, 10, -2 }, { -175, 10, -2 }, { -39, 10, -2 }, { -138, 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 { 1304377, 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 { 3584, 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, 52, 70, 95, 73, 35, 100, 97, 117, 26, 43, 71, 136, 5, 25, 109, 9, 88, 63, 37, 92, 81, 54, 79, 85, 89, 128, 78, 45, 137, 75, 74, 110, 24, 11, 142, 67, 94, 58, 62, 64, 46, 50, 130, 104, 30, 87, 65, 135, 86, 80, 103, 16, 132, 147, 115, 69, 31, 125, 99, 77, 101, 107, 32, 119, 124, 82, 10, 36, 118, 126, 41, 27, 106, 68, 48, 76, 61, 39, 96, 3, 93, 40, 90, 59, 49, 144, 105, 122, 123, 34, 14, 139, 4, 143, 141, 60, 28, 113, 19, 121, 114, 51, 98, 91, 33, 131, 145, 55, 20, 44, 102, 120, 38, 140, 15, 112, 29, 72, 138, 134, 22, 17, 129, 133, 116, 127, 111, 8, 42, 21, 66, 6, 53, 146, 84, 83, 2, 12, 56, 57, 13, 47, 108, 23, 7, 18 } } } } }, 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 { "41", "1 1.45", "10 -0.55", "11 -0.84", "12 0.36", "13 0.36", "14 0.27", "15 0.27", "16 0.33", "17 -0.01", "18 0.57", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.14", "26 -0.15", "27 0.1", "28 -0.15", "29 0.14", "3 -0.34", "30 -0.15", "31 1.16", "32 0.37", "33 0.37", "4 -0.34", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "54 0.15", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.81" } }, { 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 { 92, 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 10 donor", "1 11 cation", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "6 17 19 20 22 23 24 rings", "6 21 25 26 27 28 30 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }