PC-Compounds ::= { { id { id cid 60430077 }, 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 }, element { br, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25 }, aid2 { 26, 5, 6, 7, 15, 19, 26, 14, 10, 31, 14, 16, 38, 10, 11, 27, 28, 14, 29, 12, 13, 30, 32, 33, 34, 35, 36, 37, 17, 18, 19, 39, 40, 20, 41, 21, 42, 23, 22, 43, 22, 44, 24, 25, 45, 46, 47, 48, 26, 49 }, order { single, double, double, 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, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 7, top 9, bottom 14, 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 }, conformers { { x { { 58169, 10, -4 }, { -15092, 10, -4 }, { 28729, 10, -4 }, { -20964, 10, -4 }, { -14218, 10, -4 }, { -24789, 10, -4 }, { -16938, 10, -4 }, { -4644, 10, -4 }, { -38344, 10, -4 }, { -23274, 10, -4 }, { -46163, 10, -4 }, { -44393, 10, -4 }, { -61054, 10, -4 }, { -16349, 10, -4 }, { 81, 10, -3 }, { 3528, 10, -4 }, { 189, 10, -3 }, { 12278, 10, -4 }, { 17283, 10, -4 }, { 14437, 10, -4 }, { 24825, 10, -4 }, { 25905, 10, -4 }, { 22441, 10, -4 }, { 39322, 10, -4 }, { 35968, 10, -4 }, { 40635, 10, -4 }, { -40116, 10, -4 }, { -42568, 10, -4 }, { -21132, 10, -4 }, { -42216, 10, -4 }, { -17305, 10, -4 }, { -34083, 10, -4 }, { -50702, 10, -4 }, { -4716, 10, -3 }, { -62499, 10, -4 }, { -66316, 10, -4 }, { -65752, 10, -4 }, { -1637, 10, -4 }, { 411, 10, -3 }, { -1326, 10, -4 }, { -6895, 10, -4 }, { 1166, 10, -3 }, { 15164, 10, -4 }, { 33681, 10, -4 }, { 16812, 10, -4 }, { 41259, 10, -4 }, { 47289, 10, -4 }, { 39906, 10, -4 }, { 41893, 10, -4 } }, y { { -11946, 10, -4 }, { 21876, 10, -4 }, { -1689, 10, -3 }, { -2565, 10, -3 }, { 27687, 10, -4 }, { 26903, 10, -4 }, { 5057, 10, -4 }, { -16315, 10, -4 }, { -3373, 10, -4 }, { -2548, 10, -4 }, { -11625, 10, -4 }, { -5418, 10, -4 }, { -1264, 10, -3 }, { -1607, 10, -3 }, { 23231, 10, -4 }, { -28156, 10, -4 }, { 23494, 10, -4 }, { 24008, 10, -4 }, { -26133, 10, -4 }, { 24536, 10, -4 }, { 25049, 10, -4 }, { 25314, 10, -4 }, { -3084, 10, -3 }, { 26426, 10, -4 }, { -26807, 10, -4 }, { -1917, 10, -3 }, { -7775, 10, -4 }, { 6746, 10, -4 }, { 2326, 10, -4 }, { -21846, 10, -4 }, { 768, 10, -4 }, { -631, 10, -3 }, { -10542, 10, -4 }, { 518, 10, -3 }, { -17268, 10, -4 }, { -18763, 10, -4 }, { -2748, 10, -4 }, { -7919, 10, -4 }, { -30517, 10, -4 }, { -36661, 10, -4 }, { 22836, 10, -4 }, { 23745, 10, -4 }, { 24724, 10, -4 }, { 25635, 10, -4 }, { -36883, 10, -4 }, { 36803, 10, -4 }, { 23171, 10, -4 }, { 20088, 10, -4 }, { -29428, 10, -4 } }, z { { 768, 10, -4 }, { 10827, 10, -4 }, { -10269, 10, -4 }, { 7717, 10, -4 }, { 24088, 10, -4 }, { 1284, 10, -4 }, { 12123, 10, -4 }, { -589, 10, -3 }, { 3654, 10, -4 }, { 1056, 10, -4 }, { -6768, 10, -4 }, { -20653, 10, -4 }, { -344, 10, -3 }, { 1545, 10, -4 }, { 3227, 10, -4 }, { -7176, 10, -4 }, { -10679, 10, -4 }, { 11129, 10, -4 }, { -1507, 10, -4 }, { -1668, 10, -3 }, { 5127, 10, -4 }, { -8777, 10, -4 }, { 10367, 10, -4 }, { -15195, 10, -4 }, { 12298, 10, -4 }, { 1826, 10, -4 }, { 13565, 10, -4 }, { 4142, 10, -4 }, { -8498, 10, -4 }, { -7078, 10, -4 }, { 21456, 10, -4 }, { -242, 10, -2 }, { -28002, 10, -4 }, { -20683, 10, -4 }, { 6378, 10, -4 }, { -10839, 10, -4 }, { -3245, 10, -4 }, { -10757, 10, -4 }, { -17863, 10, -4 }, { -2264, 10, -4 }, { -17033, 10, -4 }, { 21971, 10, -4 }, { -27522, 10, -4 }, { 11399, 10, -4 }, { 17366, 10, -4 }, { -18089, 10, -4 }, { -842, 10, -3 }, { -24109, 10, -4 }, { 20975, 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 "039A16FD00000001" }, { 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 { 288382, 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 { "10670039 82 18267030458257389182", "1100329 8 18196657285646351697", "12156800 1 16738006676809336172", "12166972 35 18040718022155007430", "12788726 201 17988379121247094625", "133893 2 18115606892777522345", "14117953 113 17471859100188244108", "14251757 17 17895735332331306301", "14931854 50 18339380633650676364", "17492 54 18115042882758106334", "18336668 15 18409166585020489508", "19026451 147 18411134749141267750", "20905425 154 18198360609176689908", "21421861 104 18198084545911890041", "23419403 2 17979879831612543101", "23559900 14 18337943576032297067", "25019877 29 17274808148295702990", "25147074 1 18272382957932898153", "3298306 158 18050286169981976499", "463206 1 18200307869955207039", "469060 322 18118401744420063482", "513532 50 17345473867500835492", "5265222 85 17397836055669335940", "59755656 215 17905604755425824791", "7471813 234 18343008974213486207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52114, 10, -2 }, { 999, 10, -2 }, { 503, 10, -2 }, { 161, 10, -2 }, { 436, 10, -2 }, { 129, 10, -2 }, { 0, 10, 0 }, { -6, 10, 0 }, { 202, 10, -2 }, { -36, 10, -1 }, { -45, 10, -2 }, { 29, 10, -2 }, { 88, 10, -2 }, { -212, 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 { 103318, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3136, 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, 136, 114, 24, 113, 13, 14, 28, 121, 101, 116, 48, 104, 21, 62, 111, 56, 29, 91, 67, 37, 61, 103, 51, 124, 120, 38, 30, 129, 125, 102, 138, 86, 84, 25, 96, 131, 156, 159, 11, 78, 33, 122, 15, 50, 6, 42, 69, 107, 20, 115, 40, 64, 152, 75, 72, 145, 128, 133, 155, 141, 12, 87, 108, 90, 83, 79, 89, 100, 44, 45, 8, 19, 162, 76, 5, 34, 146, 97, 71, 160, 70, 135, 119, 81, 18, 32, 66, 147, 80, 118, 46, 123, 82, 23, 68, 161, 63, 112, 36, 65, 88, 106, 47, 17, 105, 39, 59, 57, 153, 74, 10, 31, 94, 3, 52, 43, 134, 58, 9, 132, 7, 140, 99, 2, 127, 55, 85, 93, 98, 126, 109, 53, 151, 54, 49, 4, 157, 150, 22, 137, 95, 35, 154, 117, 142, 139, 143, 27, 73, 77, 110, 60, 158, 26, 144, 148, 130, 92, 149, 41, 16 } } } } }, 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 { "30", "1 -0.06", "10 0.42", "14 0.57", "15 -0.01", "16 0.48", "17 -0.15", "18 -0.15", "19 -0.14", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 0.14", "25 -0.15", "26 0.1", "3 -0.08", "31 0.42", "38 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.65", "6 -0.65", "7 -0.91", "8 -0.73" } }, { 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 { 9, 10, 0 } }, { 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 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 11 12 13 hydrophobe", "5 3 19 23 25 26 rings", "6 15 17 18 20 21 22 rings" } } }, count { heavy-atom 26, 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 2 } } }