PC-Compounds ::= { { id { id cid 69923632 }, 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, 64, 65 }, element { f, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 22, 25, 32, 8, 14, 45, 13, 15, 46, 14, 19, 18, 27, 28, 9, 10, 13, 33, 11, 12, 34, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 43, 44, 16, 17, 47, 48, 18, 49, 21, 22, 20, 20, 23, 24, 25, 50, 26, 29, 51, 30, 52, 31, 31, 53, 54, 55, 56, 57, 58, 59, 30, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, 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, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 61, 62, 63, 64, 65 }, conformers { { x { { -40883, 10, -4 }, { -89493, 10, -4 }, { 22239, 10, -4 }, { -35224, 10, -4 }, { 37096, 10, -4 }, { 57833, 10, -4 }, { -1438, 10, -3 }, { 14368, 10, -4 }, { -4962, 10, -4 }, { -6678, 10, -4 }, { 6669, 10, -4 }, { 5046, 10, -4 }, { -25708, 10, -4 }, { 33331, 10, -4 }, { -45993, 10, -4 }, { 39889, 10, -4 }, { -55889, 10, -4 }, { 51033, 10, -4 }, { 47914, 10, -4 }, { 55276, 10, -4 }, { -68244, 10, -4 }, { -5273, 10, -3 }, { 52133, 10, -4 }, { 66519, 10, -4 }, { -77437, 10, -4 }, { -61923, 10, -4 }, { 54086, 10, -4 }, { 68638, 10, -4 }, { 63311, 10, -4 }, { 70516, 10, -4 }, { -74277, 10, -4 }, { -92076, 10, -4 }, { -18731, 10, -4 }, { 21141, 10, -4 }, { -1113, 10, -4 }, { -10523, 10, -4 }, { -13262, 10, -4 }, { -2918, 10, -4 }, { 13418, 10, -4 }, { 2678, 10, -4 }, { 974, 10, -4 }, { 1049, 10, -3 }, { -21533, 10, -4 }, { -30809, 10, -4 }, { 17909, 10, -4 }, { -39112, 10, -4 }, { -41942, 10, -4 }, { -51176, 10, -4 }, { 36505, 10, -4 }, { -70186, 10, -4 }, { 46657, 10, -4 }, { 72388, 10, -4 }, { -59459, 10, -4 }, { 58854, 10, -4 }, { 43256, 10, -4 }, { 57012, 10, -4 }, { 74756, 10, -4 }, { 75305, 10, -4 }, { 64639, 10, -4 }, { 66359, 10, -4 }, { 79212, 10, -4 }, { -81397, 10, -4 }, { -102102, 10, -4 }, { -92229, 10, -4 }, { -85115, 10, -4 } }, y { { -23034, 10, -4 }, { -3945, 10, -4 }, { 16744, 10, -4 }, { 8139, 10, -4 }, { 5849, 10, -4 }, { -8625, 10, -4 }, { 20734, 10, -4 }, { 22257, 10, -4 }, { 31001, 10, -4 }, { 8184, 10, -4 }, { 3455, 10, -3 }, { 11573, 10, -4 }, { 17095, 10, -4 }, { 8735, 10, -4 }, { 4566, 10, -4 }, { 4173, 10, -4 }, { -4814, 10, -4 }, { -3873, 10, -4 }, { -1963, 10, -4 }, { -7107, 10, -4 }, { 13, 10, -4 }, { -18306, 10, -4 }, { -5179, 10, -4 }, { -15231, 10, -4 }, { -8649, 10, -4 }, { -2697, 10, -3 }, { -21254, 10, -4 }, { -931, 10, -4 }, { -13255, 10, -4 }, { -18288, 10, -4 }, { -22142, 10, -4 }, { 9954, 10, -4 }, { 25336, 10, -4 }, { 25698, 10, -4 }, { 27164, 10, -4 }, { 40155, 10, -4 }, { 1192, 10, -4 }, { 2888, 10, -4 }, { 41495, 10, -4 }, { 39908, 10, -4 }, { 15294, 10, -4 }, { 2369, 10, -4 }, { 12372, 10, -4 }, { 26273, 10, -4 }, { 16348, 10, -4 }, { 12668, 10, -4 }, { -309, 10, -4 }, { 13589, 10, -4 }, { 6755, 10, -4 }, { 10588, 10, -4 }, { -1361, 10, -4 }, { -1931, 10, -3 }, { -37473, 10, -4 }, { -22703, 10, -4 }, { -21749, 10, -4 }, { -29612, 10, -4 }, { -698, 10, -3 }, { 2992, 10, -4 }, { 7525, 10, -4 }, { -1559, 10, -3 }, { -24563, 10, -4 }, { -28939, 10, -4 }, { 11951, 10, -4 }, { 12577, 10, -4 }, { 1618, 10, -3 } }, z { { -8546, 10, -4 }, { 842, 10, -3 }, { -3184, 10, -4 }, { -3262, 10, -4 }, { 11421, 10, -4 }, { -22076, 10, -4 }, { -67, 10, -4 }, { 7668, 10, -4 }, { -6471, 10, -4 }, { 4217, 10, -4 }, { 2799, 10, -4 }, { 13438, 10, -4 }, { -965, 10, -3 }, { -1247, 10, -4 }, { -1241, 10, -3 }, { -12501, 10, -4 }, { -6027, 10, -4 }, { -10611, 10, -4 }, { 13224, 10, -4 }, { 2347, 10, -4 }, { -1712, 10, -4 }, { -4427, 10, -4 }, { 26096, 10, -4 }, { 4596, 10, -4 }, { 4205, 10, -4 }, { 1487, 10, -4 }, { -28065, 10, -4 }, { -27857, 10, -4 }, { 28335, 10, -4 }, { 17575, 10, -4 }, { 5803, 10, -4 }, { 6481, 10, -4 }, { 8921, 10, -4 }, { 15594, 10, -4 }, { -15997, 10, -4 }, { -8838, 10, -4 }, { 9503, 10, -4 }, { -463, 10, -3 }, { -2353, 10, -4 }, { 11509, 10, -4 }, { 22931, 10, -4 }, { 15836, 10, -4 }, { -18633, 10, -4 }, { -12838, 10, -4 }, { -12352, 10, -4 }, { 501, 10, -3 }, { -21375, 10, -4 }, { -15906, 10, -4 }, { -22493, 10, -4 }, { -3165, 10, -4 }, { 34693, 10, -4 }, { -3593, 10, -4 }, { 273, 10, -3 }, { -37818, 10, -4 }, { -29647, 10, -4 }, { -21629, 10, -4 }, { -34633, 10, -4 }, { -20099, 10, -4 }, { -3355, 10, -3 }, { 38495, 10, -4 }, { 19277, 10, -4 }, { 10403, 10, -4 }, { 10403, 10, -4 }, { -4152, 10, -4 }, { 12204, 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 "042AF33000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific 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18333445431698817691", "15320295 40 16486971792343579185", "15510800 12 18272932691960745702", "15684393 108 17385725811293801463", "20105231 36 17603589647777860977", "21585481 104 15864341407868744415", "21585481 151 18060145357752009855", "21814621 53 17060059172929117665", "21895439 516 14779548972113032713", "22149856 69 17489590048257819616", "22864921 267 16774087245226825606", "23522609 53 17969810525880691677", "2748736 6 10519990370016845003", "2838139 119 11458416968438937708", "312425 54 15985096440029484748", "3383291 50 18272929440839853207", "3862424 121 16951136213334343291", "397638 26 17847061099764339031", "397638 5 16415482619862544465", "4066623 53 14273725241135813110", "4107672 100 17313373484659567637", "439807 62 17967530169023464267", "44880168 125 18271799177662151103", "4756326 101 15554165875598028257", "5470011 282 16588025714553188583", "59682541 52 15719393911144683458", "6201460 15 17392456819790430618", "6700243 42 18193569865606682308", "6712543 237 16917064495188162055", "86090 222 17846504712515736558", "9849439 229 9295283924786946932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62548, 10, -2 }, { 2818, 10, -2 }, { 304, 10, -2 }, { 228, 10, -2 }, { 3823, 10, -2 }, { 108, 10, -2 }, { 47, 10, -2 }, { -1997, 10, -2 }, { -237, 10, -2 }, { 178, 10, -2 }, { -6, 10, -2 }, { -728, 10, -2 }, { -112, 10, -2 }, { -48, 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 { 1335085, 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 { 3486, 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, 204, 8, 85, 130, 74, 160, 193, 95, 71, 119, 111, 157, 50, 176, 179, 115, 126, 46, 144, 206, 122, 108, 139, 41, 147, 49, 207, 92, 213, 120, 175, 192, 19, 51, 190, 72, 151, 60, 183, 70, 141, 199, 53, 156, 62, 143, 33, 180, 131, 171, 21, 170, 134, 81, 140, 67, 165, 105, 153, 172, 177, 128, 195, 44, 68, 118, 107, 202, 166, 113, 200, 76, 32, 164, 38, 39, 184, 11, 135, 66, 55, 194, 94, 205, 155, 42, 23, 149, 96, 198, 201, 169, 17, 100, 65, 101, 152, 86, 35, 31, 110, 90, 24, 174, 102, 158, 89, 150, 189, 10, 43, 88, 104, 45, 191, 196, 13, 87, 52, 137, 187, 103, 125, 75, 29, 30, 148, 80, 16, 22, 168, 77, 209, 185, 36, 116, 208, 146, 3, 173, 6, 109, 114, 14, 203, 15, 186, 27, 34, 167, 182, 154, 9, 7, 47, 91, 127, 56, 48, 93, 163, 136, 73, 28, 112, 58, 99, 178, 161, 181, 59, 159, 79, 78, 145, 210, 20, 138, 26, 121, 98, 12, 197, 117, 64, 63, 25, 37, 82, 129, 133, 106, 83, 162, 132, 97, 54, 211, 188, 40, 212, 123, 57, 5, 61, 124, 142, 18, 69, 84, 4, 2 } } } } }, 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 { "36", "1 -0.19", "13 0.27", "14 0.41", "15 0.41", "16 -0.15", "17 -0.14", "18 0.1", "19 0.31", "2 -0.36", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.37", "28 0.37", "29 -0.15", "3 -0.87", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.9", "45 0.4", "46 0.36", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "8 0.37" } }, { 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 { "10", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 6 cation", "3 3 5 14 cation", "6 17 21 22 25 26 31 rings", "6 19 20 23 24 29 30 rings", "6 5 14 16 18 19 20 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 32, 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 2 } } }