PC-Compounds ::= { { id { id cid 68464384 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 27, 13, 17, 63, 10, 11, 13, 12, 14, 15, 22, 23, 24, 8, 9, 10, 31, 9, 32, 33, 34, 35, 36, 37, 12, 38, 39, 17, 40, 14, 21, 20, 25, 18, 19, 41, 42, 43, 22, 44, 45, 23, 46, 47, 21, 26, 52, 48, 49, 50, 51, 29, 30, 53, 28, 54, 27, 55, 28, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 11, bottom 17, below 40, 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 }, conformers { { x { { -3091, 10, -3 }, { 40042, 10, -4 }, { 229, 10, -2 }, { 48875, 10, -4 }, { 22767, 10, -4 }, { -6651, 10, -3 }, { 69479, 10, -4 }, { 769, 10, -2 }, { 84476, 10, -4 }, { 62613, 10, -4 }, { 46762, 10, -4 }, { 33295, 10, -4 }, { 3841, 10, -3 }, { 25311, 10, -4 }, { 9551, 10, -4 }, { -39272, 10, -4 }, { 33468, 10, -4 }, { -46437, 10, -4 }, { -49356, 10, -4 }, { 3335, 10, -4 }, { 13305, 10, -4 }, { -56873, 10, -4 }, { -59689, 10, -4 }, { -76232, 10, -4 }, { 2477, 10, -4 }, { -10456, 10, -4 }, { -17576, 10, -4 }, { -11186, 10, -4 }, { -82887, 10, -4 }, { -86582, 10, -4 }, { 64283, 10, -4 }, { 7655, 10, -3 }, { 77419, 10, -4 }, { 89978, 10, -4 }, { 89247, 10, -4 }, { 62578, 10, -4 }, { 67748, 10, -4 }, { 54987, 10, -4 }, { 47124, 10, -4 }, { 31127, 10, -4 }, { -33446, 10, -4 }, { 32241, 10, -4 }, { 42813, 10, -4 }, { -51091, 10, -4 }, { -39125, 10, -4 }, { -44051, 10, -4 }, { -54271, 10, -4 }, { -61545, 10, -4 }, { -51511, 10, -4 }, { -54404, 10, -4 }, { -66547, 10, -4 }, { 11844, 10, -4 }, { -71479, 10, -4 }, { 7356, 10, -4 }, { -15373, 10, -4 }, { -16843, 10, -4 }, { -91656, 10, -4 }, { -76308, 10, -4 }, { -86391, 10, -4 }, { -95132, 10, -4 }, { -82672, 10, -4 }, { -90508, 10, -4 }, { 23197, 10, -4 } }, y { { -3941, 10, -4 }, { 23024, 10, -4 }, { -32941, 10, -4 }, { 292, 10, -3 }, { -5756, 10, -4 }, { 5821, 10, -4 }, { 12783, 10, -4 }, { 4179, 10, -4 }, { 13073, 10, -4 }, { 6371, 10, -4 }, { -9076, 10, -4 }, { -15854, 10, -4 }, { 1198, 10, -3 }, { 7216, 10, -4 }, { -7462, 10, -4 }, { -19, 10, -4 }, { -23538, 10, -4 }, { 13022, 10, -4 }, { -11131, 10, -4 }, { 4915, 10, -4 }, { 13994, 10, -4 }, { 16566, 10, -4 }, { -6781, 10, -4 }, { 4229, 10, -4 }, { -18728, 10, -4 }, { 6118, 10, -4 }, { -5055, 10, -4 }, { -17288, 10, -4 }, { 17598, 10, -4 }, { -624, 10, -3 }, { 21526, 10, -4 }, { 7016, 10, -4 }, { -6502, 10, -4 }, { 8364, 10, -4 }, { 21878, 10, -4 }, { 13444, 10, -4 }, { -2669, 10, -4 }, { -16139, 10, -4 }, { -5784, 10, -4 }, { -22742, 10, -4 }, { 152, 10, -3 }, { -16952, 10, -4 }, { -29128, 10, -4 }, { 12269, 10, -4 }, { 21148, 10, -4 }, { -20052, 10, -4 }, { -14193, 10, -4 }, { 26197, 10, -4 }, { 18529, 10, -4 }, { -5235, 10, -4 }, { -15001, 10, -4 }, { 2443, 10, -3 }, { 765, 10, -4 }, { -28297, 10, -4 }, { 15705, 10, -4 }, { -25898, 10, -4 }, { 16084, 10, -4 }, { 24362, 10, -4 }, { 22662, 10, -4 }, { -5979, 10, -4 }, { -16447, 10, -4 }, { -4476, 10, -4 }, { -37745, 10, -4 } }, z { { -11967, 10, -4 }, { 1218, 10, -3 }, { 12251, 10, -4 }, { 4559, 10, -4 }, { -819, 10, -4 }, { 8781, 10, -4 }, { -3718, 10, -4 }, { -1352, 10, -3 }, { -4104, 10, -4 }, { 786, 10, -3 }, { -3628, 10, -4 }, { -81, 10, -3 }, { 7018, 10, -4 }, { 2995, 10, -4 }, { -4178, 10, -4 }, { -1155, 10, -4 }, { 12409, 10, -4 }, { -4575, 10, -4 }, { 161, 10, -3 }, { -2249, 10, -4 }, { 2324, 10, -4 }, { 6033, 10, -4 }, { 12017, 10, -4 }, { -201, 10, -3 }, { -8635, 10, -4 }, { -4904, 10, -4 }, { -9385, 10, -4 }, { -11211, 10, -4 }, { -5152, 10, -4 }, { 1984, 10, -4 }, { -745, 10, -3 }, { -23968, 10, -4 }, { -11814, 10, -4 }, { 3949, 10, -4 }, { -8232, 10, -4 }, { 16231, 10, -4 }, { 11342, 10, -4 }, { -2047, 10, -4 }, { -14091, 10, -4 }, { -907, 10, -3 }, { 8046, 10, -4 }, { 21075, 10, -4 }, { 13538, 10, -4 }, { -14482, 10, -4 }, { -5408, 10, -4 }, { 5166, 10, -4 }, { -7709, 10, -4 }, { 379, 10, -3 }, { 1543, 10, -3 }, { 21532, 10, -4 }, { 14246, 10, -4 }, { 478, 10, -3 }, { -11271, 10, -4 }, { -10145, 10, -4 }, { -354, 10, -3 }, { -14694, 10, -4 }, { -11558, 10, -4 }, { -10702, 10, -4 }, { 3916, 10, -4 }, { -4876, 10, -4 }, { 1445, 10, -4 }, { 12064, 10, -4 }, { 20699, 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 "0414AF0000000001" }, { 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 { 674975, 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 { 56009, 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 18335138691952164553", "10165383 225 18259985994668508852", "106641 1 18186523228643257087", "10670039 82 15841280268109597899", "10674148 151 17989208158126432656", "11135926 11 18335406968795672430", "11315181 36 15791448236992418469", "12788726 201 17632298930395631040", "13383668 1 9582978843615004280", "13914758 101 13758088376410576852", "14114211 68 18187940465299847102", "14251764 18 18413665816666003111", "14849402 71 18412546539135150409", "14933364 13 18342459248416714189", "15183329 4 12967132700858451335", "15301273 46 18113618971638566175", "15461852 350 17632572778233071373", "15475509 35 17241315851028125666", "1577012 14 17988634195349688407", "15840311 113 18336550499464215652", "15849732 13 18413110571367290813", "18335252 114 17275102838691122976", "18608769 82 18334577975176203710", "20105231 36 18343312474178318022", "21033650 10 13038920915007029439", "21521721 280 18260831544753601712", "22224240 67 17240483619409477803", "23559900 14 16558741365188392914", "249057 3 17346598603751427356", "3178227 256 18334293193538925144", "335352 9 18060138769272145004", "350125 39 18342457032715022196", "4073 2 18186806889526850019", "4169191 19 18342739581792168541", "4325135 7 15430035482927829060", "4340502 62 17385722483126865098", "437795 51 18334581230872560946", "5028188 123 18270967963713889716", "5104073 3 18190169096930614833", "5283156 175 11314306144276376573", "5758199 1 18334576858590195410", "59682541 35 17749112222588554017", "59755656 215 18059859454996079308", "6086070 43 16845285102961022627", "9663363 56 13695864853279403951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 2524, 10, -2 }, { 224, 10, -2 }, { 112, 10, -2 }, { 1661, 10, -2 }, { 98, 10, -2 }, { 4, 10, -2 }, { -1116, 10, -2 }, { -1, 10, -2 }, { -132, 10, -2 }, { 53, 10, -2 }, { -4, 10, -1 }, { 22, 10, -2 }, { -11, 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 { 1252455, 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 { 3237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 48, 52, 15, 51, 21, 35, 42, 33, 32, 34, 28, 45, 27, 46, 49, 47, 29, 30, 54, 17, 4, 12, 25, 18, 44, 38, 13, 31, 9, 6, 10, 14, 23, 16, 22, 41, 2, 24, 43, 3, 11, 19, 39, 20, 26, 40, 53, 36, 8, 50, 7, 37 } } } } }, 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 { "35", "1 -0.36", "10 0.4", "11 0.3", "12 0.26", "13 0.71", "14 -0.24", "15 -0.15", "16 0.28", "17 0.28", "2 -0.57", "21 -0.15", "22 0.27", "23 0.27", "24 0.27", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "3 -0.68", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "4 -0.66", "5 0.05", "52 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.81", "63 0.4", "7 -0.19", "8 -0.2", "9 -0.2" } }, { 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 { 84, 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 3 donor", "1 5 cation", "1 6 cation", "3 24 29 30 hydrophobe", "5 5 14 15 20 21 rings", "6 15 20 25 26 27 28 rings", "6 4 5 11 12 13 14 rings", "6 6 16 18 19 22 23 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }