PC-Compounds ::= { { id { id cid 76382332 }, 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 }, element { s, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 19, 22, 14, 23, 7, 10, 12, 11, 14, 40, 18, 23, 47, 8, 11, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 38, 39, 41, 42, 43, 15, 16, 17, 18, 44, 20, 45, 19, 20, 46, 22, 23, 24, 26, 25, 48, 27, 28, 27, 49, 50, 51, 52, 53 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 29, 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 }, conformers { { x { { -33471, 10, -4 }, { 23549, 10, -4 }, { -47406, 10, -4 }, { 65868, 10, -4 }, { 28294, 10, -4 }, { -26458, 10, -4 }, { 52025, 10, -4 }, { 51899, 10, -4 }, { 66366, 10, -4 }, { 74089, 10, -4 }, { 41665, 10, -4 }, { 69695, 10, -4 }, { 84152, 10, -4 }, { 19992, 10, -4 }, { 6883, 10, -4 }, { -3725, 10, -4 }, { 4888, 10, -4 }, { -16544, 10, -4 }, { -18429, 10, -4 }, { -7658, 10, -4 }, { -46776, 10, -4 }, { -44665, 10, -4 }, { -40236, 10, -4 }, { -55979, 10, -4 }, { -62915, 10, -4 }, { -51751, 10, -4 }, { -60801, 10, -4 }, { -72551, 10, -4 }, { 49986, 10, -4 }, { 48529, 10, -4 }, { 45295, 10, -4 }, { 67358, 10, -4 }, { 70015, 10, -4 }, { 7494, 10, -3 }, { 84147, 10, -4 }, { 43482, 10, -4 }, { 4195, 10, -3 }, { 63493, 10, -4 }, { 68109, 10, -4 }, { 24855, 10, -4 }, { 91143, 10, -4 }, { 86281, 10, -4 }, { 86297, 10, -4 }, { -2143, 10, -4 }, { 12911, 10, -4 }, { -8848, 10, -4 }, { -22846, 10, -4 }, { -5772, 10, -3 }, { -50309, 10, -4 }, { -66148, 10, -4 }, { -82344, 10, -4 }, { -69049, 10, -4 }, { -73739, 10, -4 } }, y { { -15033, 10, -4 }, { 18241, 10, -4 }, { 24353, 10, -4 }, { 284, 10, -4 }, { -1653, 10, -4 }, { 15668, 10, -4 }, { -2125, 10, -4 }, { -17199, 10, -4 }, { -2086, 10, -3 }, { -7812, 10, -4 }, { 1886, 10, -4 }, { 14344, 10, -4 }, { 16291, 10, -4 }, { 6861, 10, -4 }, { 1745, 10, -4 }, { 10549, 10, -4 }, { -11927, 10, -4 }, { 5804, 10, -4 }, { -7968, 10, -4 }, { -1675, 10, -3 }, { 4192, 10, -4 }, { -9376, 10, -4 }, { 15121, 10, -4 }, { 8081, 10, -4 }, { -15, 10, -2 }, { -18936, 10, -4 }, { -15015, 10, -4 }, { 2735, 10, -4 }, { 3045, 10, -4 }, { -2292, 10, -3 }, { -19716, 10, -4 }, { -25354, 10, -4 }, { -28127, 10, -4 }, { -3247, 10, -4 }, { -9657, 10, -4 }, { -3186, 10, -4 }, { 12671, 10, -4 }, { 20063, 10, -4 }, { 18654, 10, -4 }, { -10679, 10, -4 }, { 12347, 10, -4 }, { 11556, 10, -4 }, { 26984, 10, -4 }, { 21261, 10, -4 }, { -1915, 10, -3 }, { -27466, 10, -4 }, { 24961, 10, -4 }, { 18634, 10, -4 }, { -29571, 10, -4 }, { -22618, 10, -4 }, { 4768, 10, -4 }, { 11769, 10, -4 }, { -5012, 10, -4 } }, z { { 16861, 10, -4 }, { 3102, 10, -4 }, { 13278, 10, -4 }, { -5897, 10, -4 }, { -7826, 10, -4 }, { 10546, 10, -4 }, { -1596, 10, -4 }, { 1027, 10, -4 }, { 4156, 10, -4 }, { 3131, 10, -4 }, { -12021, 10, -4 }, { -5442, 10, -4 }, { -9516, 10, -4 }, { -442, 10, -4 }, { 3231, 10, -4 }, { 5326, 10, -4 }, { 464, 10, -3 }, { 8592, 10, -4 }, { 10424, 10, -4 }, { 8339, 10, -4 }, { 1826, 10, -4 }, { 4361, 10, -4 }, { 9357, 10, -4 }, { -8045, 10, -4 }, { -15423, 10, -4 }, { -3069, 10, -4 }, { -12933, 10, -4 }, { -25985, 10, -4 }, { 7894, 10, -4 }, { -7704, 10, -4 }, { 9399, 10, -4 }, { 14088, 10, -4 }, { -3199, 10, -4 }, { 13079, 10, -4 }, { -773, 10, -4 }, { -21567, 10, -4 }, { -1389, 10, -3 }, { -12434, 10, -4 }, { 4524, 10, -4 }, { -10923, 10, -4 }, { -2075, 10, -4 }, { -19162, 10, -4 }, { -10562, 10, -4 }, { 4151, 10, -4 }, { 3458, 10, -4 }, { 9823, 10, -4 }, { 12601, 10, -4 }, { -10055, 10, -4 }, { -1273, 10, -4 }, { -18563, 10, -4 }, { -21539, 10, -4 }, { -31093, 10, -4 }, { -33637, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "048D807C00000008" }, { 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 { 834485, 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 { 45686, 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 { "10533779 1 14491569242317221023", "10554248 39 18040723563110816254", "10670039 82 17604140459621304613", "10763959 59 16732986435518347156", "10835480 77 18187368774850295996", "11135609 187 18040147427080541490", "11135926 11 18335701599235975051", "11315181 36 18409732880769239097", "12236239 1 18335425651771066946", "12838862 33 18337382834524859384", "13782708 43 17346876754128058458", "13914758 101 17240478091860362182", "14251764 18 18412265043537567240", "14856354 85 11241979178722243075", "14933364 13 10735879465604586682", "15142383 8 16225763017844349132", "15183329 4 18040995124896766682", "15461852 350 17917998287057765052", "15716309 27 10879993553472404503", "1577012 14 18340776961794064336", "17093844 174 16443067231113024201", "17780758 139 12463568496441504631", "190975 80 12895060847470987607", "19377110 9 12679459806876675355", "19611394 137 12175616321467955911", "19958102 18 18187086109471656574", "20105231 36 10303823107395758532", "20511986 3 18186798110919521826", "21033648 29 15140965101362441653", "21150785 3 18343864437652335892", "21792961 116 18259702299215337947", "21792965 106 17096907110416876108", "21859007 373 16805311194113412204", "23081809 10 18342464712142557632", "23559900 14 18337389451962226297", "24771293 8 18411706487373321148", "2747138 104 13902187101671636994", "2838139 119 16515401876664613951", "3009799 131 18259701216012744782", "3633792 109 18040711442259243586", "4015057 19 18337116773131493321", "4073 2 17750248040371527090", "4093350 32 14851872639754904944", "4169191 19 18187657941871003364", "4760202 70 14188138245858326233", "59755656 520 17749400252344638091", "6009941 240 17023190448491099970", "6328613 192 18186523215584360016", "9953998 17 11887959874086925055", "999808 66 12823292420907122661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55339, 10, -2 }, { 2381, 10, -2 }, { 212, 10, -2 }, { 152, 10, -2 }, { 2865, 10, -2 }, { 18, 10, -2 }, { 45, 10, -2 }, { -202, 10, -2 }, { 1105, 10, -2 }, { 55, 10, -2 }, { -47, 10, -2 }, { -334, 10, -2 }, { -26, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1180189, 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 { 3087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 8, 147, 75, 160, 56, 100, 134, 148, 53, 73, 169, 41, 112, 33, 104, 31, 138, 34, 163, 156, 14, 123, 111, 44, 61, 139, 27, 107, 79, 164, 23, 90, 65, 157, 129, 152, 30, 25, 106, 12, 39, 167, 136, 128, 124, 42, 13, 35, 57, 84, 91, 89, 28, 17, 119, 95, 145, 70, 113, 29, 130, 116, 137, 99, 110, 22, 153, 1, 48, 82, 26, 74, 127, 24, 149, 19, 109, 5, 78, 155, 80, 51, 71, 32, 122, 98, 55, 21, 15, 135, 68, 131, 58, 64, 43, 142, 165, 54, 46, 37, 146, 166, 88, 81, 114, 115, 150, 69, 105, 7, 86, 9, 121, 97, 102, 40, 96, 45, 132, 10, 151, 63, 125, 117, 3, 20, 77, 62, 36, 50, 141, 67, 72, 133, 6, 101, 60, 161, 59, 87, 118, 108, 140, 2, 52, 11, 49, 158, 16, 93, 83, 162, 47, 66, 38, 154, 85, 4, 76, 120, 18, 103, 92, 94, 159, 144, 168, 126, 143 } } } } }, 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 { "33", "1 -0.2", "10 0.27", "11 0.3", "12 0.27", "14 0.54", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 0.1", "2 -0.57", "20 -0.15", "21 0.09", "22 0.1", "23 0.54", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.57", "4 -0.81", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.55", "7 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 { 64, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 15 16 17 18 19 20 rings", "6 21 22 24 25 26 27 rings", "7 1 6 18 19 21 22 23 rings" } } }, count { heavy-atom 28, 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 4 } } }