PC-Compounds ::= { { id { id cid 67570629 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 9, 14, 16, 20, 10, 11, 14, 16, 19, 23, 26, 50, 26, 29, 10, 12, 31, 11, 13, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 15, 16, 17, 18, 43, 19, 44, 45, 21, 22, 24, 46, 25, 47, 24, 25, 48, 49, 27, 28, 51, 30, 52, 30, 53, 54 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 13, below 32, 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 }, conformers { { x { { -55524, 10, -4 }, { -37229, 10, -4 }, { -5908, 10, -4 }, { -38355, 10, -4 }, { -4001, 10, -4 }, { 49879, 10, -4 }, { 55807, 10, -4 }, { -59163, 10, -4 }, { -47556, 10, -4 }, { -46643, 10, -4 }, { -34932, 10, -4 }, { -67229, 10, -4 }, { -55704, 10, -4 }, { -34343, 10, -4 }, { -25951, 10, -4 }, { -12116, 10, -4 }, { -31839, 10, -4 }, { -23823, 10, -4 }, { -10082, 10, -4 }, { 7891, 10, -4 }, { 15141, 10, -4 }, { 14586, 10, -4 }, { 3578, 10, -3 }, { 29084, 10, -4 }, { 2853, 10, -3 }, { 59177, 10, -4 }, { 71322, 10, -4 }, { 80607, 10, -4 }, { 65085, 10, -4 }, { 77506, 10, -4 }, { -65561, 10, -4 }, { -44459, 10, -4 }, { -40496, 10, -4 }, { -49336, 10, -4 }, { -29181, 10, -4 }, { -28522, 10, -4 }, { -61393, 10, -4 }, { -7612, 10, -3 }, { -70428, 10, -4 }, { -58656, 10, -4 }, { -64923, 10, -4 }, { -4996, 10, -3 }, { -42649, 10, -4 }, { -28192, 10, -4 }, { -3389, 10, -4 }, { 9988, 10, -4 }, { 8989, 10, -4 }, { 34606, 10, -4 }, { 33168, 10, -4 }, { 54182, 10, -4 }, { 73678, 10, -4 }, { 90239, 10, -4 }, { 62178, 10, -4 }, { 84588, 10, -4 } }, y { { 25052, 10, -4 }, { -11694, 10, -4 }, { -5561, 10, -4 }, { 5945, 10, -4 }, { -21282, 10, -4 }, { -4334, 10, -4 }, { 7869, 10, -4 }, { 18775, 10, -4 }, { 16829, 10, -4 }, { 14436, 10, -4 }, { 11997, 10, -4 }, { 28852, 10, -4 }, { 5387, 10, -4 }, { -6643, 10, -4 }, { -1472, 10, -3 }, { -14024, 10, -4 }, { -23424, 10, -4 }, { -31059, 10, -4 }, { -29632, 10, -4 }, { -5262, 10, -4 }, { -13923, 10, -4 }, { 3702, 10, -4 }, { -4653, 10, -4 }, { -13618, 10, -4 }, { 4005, 10, -4 }, { 3439, 10, -4 }, { 6063, 10, -4 }, { 13726, 10, -4 }, { 15286, 10, -4 }, { 18462, 10, -4 }, { 10132, 10, -4 }, { 23286, 10, -4 }, { 23126, 10, -4 }, { 9265, 10, -4 }, { 5265, 10, -4 }, { 20591, 10, -4 }, { 37924, 10, -4 }, { 31969, 10, -4 }, { 24631, 10, -4 }, { -1995, 10, -4 }, { 9231, 10, -4 }, { 177, 10, -4 }, { -24339, 10, -4 }, { -37907, 10, -4 }, { -35358, 10, -4 }, { -20922, 10, -4 }, { 10523, 10, -4 }, { -20419, 10, -4 }, { 11364, 10, -4 }, { -11007, 10, -4 }, { 2348, 10, -4 }, { 16004, 10, -4 }, { 1874, 10, -3 }, { 24453, 10, -4 } }, z { { 7043, 10, -4 }, { -19715, 10, -4 }, { -9074, 10, -4 }, { -4421, 10, -4 }, { 7762, 10, -4 }, { -8506, 10, -4 }, { 10989, 10, -4 }, { -5322, 10, -4 }, { 15673, 10, -4 }, { -1293, 10, -3 }, { 8485, 10, -4 }, { -134, 10, -2 }, { 2168, 10, -3 }, { -8882, 10, -4 }, { 39, 10, -4 }, { -254, 10, -4 }, { 9145, 10, -4 }, { 1756, 10, -3 }, { 16484, 10, -4 }, { -8927, 10, -4 }, { -17113, 10, -4 }, { -597, 10, -4 }, { -864, 10, -3 }, { -16969, 10, -4 }, { -453, 10, -4 }, { -1331, 10, -4 }, { -7464, 10, -4 }, { -505, 10, -4 }, { 17448, 10, -4 }, { 12195, 10, -4 }, { -3213, 10, -4 }, { 23974, 10, -4 }, { -15581, 10, -4 }, { -22195, 10, -4 }, { 14876, 10, -4 }, { 6162, 10, -4 }, { -15323, 10, -4 }, { -7812, 10, -4 }, { -22974, 10, -4 }, { 14162, 10, -4 }, { 26169, 10, -4 }, { 29406, 10, -4 }, { 9767, 10, -4 }, { 24736, 10, -4 }, { 22819, 10, -4 }, { -23635, 10, -4 }, { 5748, 10, -4 }, { -23403, 10, -4 }, { 5998, 10, -4 }, { -14851, 10, -4 }, { -17385, 10, -4 }, { -4969, 10, -4 }, { 27314, 10, -4 }, { 17803, 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 "04070BC500000001" }, { 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 { 1069088, 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 { 55872, 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 { "10 15 17894921732059911684", "10291535 26 18202009832540244227", "10554248 39 16056614131910996732", "10763959 59 17846218904164683920", "10835480 77 18273495672226734276", "10906281 52 18340217344824760340", "11823591 26 18040710325973889751", "12166972 35 13829835920833042625", "12422481 6 16805870815631131170", "12616971 3 16370731456691918246", "12895837 130 17989208165846351461", "13690498 29 15768911611038805901", "13782708 43 8574714585761644132", "13911987 19 15051731988936675005", "14556957 393 14476968916798531378", "14904525 67 18266459987837760364", "14950920 106 15141258645244603357", "15021287 119 15864069905621686262", "15064986 96 14491017286820251449", "15183329 4 17632856400144946272", "15326921 28 17604696769270768069", "16993427 108 16084494611317662579", "19304671 126 17910387295572005869", "19438510 23 18343025454134713851", "21033648 144 18130506345202789589", "21033648 29 18114750313585873837", "21304303 64 17131567076163002315", "21424621 283 18336546014863749489", "21756936 100 18333731321453548131", "22288116 15 12607408797276858680", "2303208 19 10953451947590226942", "23522609 53 16733564805211203558", "2838139 119 17774445970945612216", "312425 54 17967525788642457314", "4073 2 18409171034907541786", "4144715 1 18117287059010128754", "4339292 15 9439404593104058668", "445580 182 17240203235348990720", "474113 269 14057297454055604825", "484985 159 14563093710253482867", "4938544 92 18260832634820798162", "504579 68 13901918791112073244", "5104073 3 18260548922720547242", "6009941 240 18409167732045718312", "6058803 2 16590581112805094630", "6081469 158 11097855237803725043", "6691757 9 17822007648618713011", "6697151 62 17627246563225054102", "7226269 152 18411420591978145984", "999808 66 11818992980731538176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57985, 10, -2 }, { 2112, 10, -2 }, { 307, 10, -2 }, { 192, 10, -2 }, { 3007, 10, -2 }, { 92, 10, -2 }, { -28, 10, -2 }, { -2034, 10, -2 }, { -364, 10, -2 }, { -486, 10, -2 }, { -102, 10, -2 }, { -95, 10, -2 }, { 22, 10, -2 }, { 265, 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 { 1252663, 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 { 3152, 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, 59, 10, 76, 38, 71, 51, 64, 14, 55, 43, 65, 46, 25, 48, 56, 67, 33, 52, 57, 19, 6, 60, 4, 26, 37, 34, 7, 24, 21, 61, 11, 30, 75, 15, 29, 66, 17, 8, 41, 72, 2, 45, 68, 77, 12, 9, 49, 35, 36, 53, 58, 31, 13, 28, 32, 5, 44, 39, 54, 74, 16, 23, 69, 40, 73, 18, 50, 47, 63, 27, 42, 62, 20, 3, 70, 22 } } } } }, 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 { "40", "1 -0.56", "10 0.3", "11 0.3", "14 0.54", "15 0.09", "16 0.39", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 0.41", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.17", "30 -0.15", "4 -0.66", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.6", "7 -0.62", "8 0.28", "9 0.28" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 1 4 8 9 10 11 rings", "6 20 21 22 23 24 25 rings", "6 5 15 16 17 18 19 rings", "6 7 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }