PC-Compounds ::= { { id { id cid 68854973 }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, element { cl, s, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 32, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 40, 40 }, aid2 { 41, 38, 41, 18, 19, 31, 32, 12, 34, 31, 16, 17, 18, 13, 19, 51, 20, 22, 25, 21, 31, 57, 28, 14, 15, 42, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 21, 20, 23, 52, 53, 24, 26, 24, 54, 27, 28, 55, 56, 29, 58, 30, 59, 33, 30, 60, 61, 35, 36, 37, 34, 62, 38, 63, 64, 65, 66, 67, 68, 69, 70, 71, 39, 40, 72, 41, 73 }, order { single, single, single, double, double, single, single, single, single, double, single, single, single, 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, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 33633, 10, -4 }, { 7538, 10, -4 }, { 36622, 10, -4 }, { -35252, 10, -4 }, { 71869, 10, -4 }, { -19378, 10, -4 }, { 53782, 10, -4 }, { 17117, 10, -4 }, { -19032, 10, -4 }, { -4819, 10, -3 }, { 52685, 10, -4 }, { -31659, 10, -4 }, { -8373, 10, -4 }, { 1099, 10, -4 }, { -691, 10, -4 }, { 10075, 10, -4 }, { 8413, 10, -4 }, { 30933, 10, -4 }, { -31739, 10, -4 }, { -41649, 10, -4 }, { 3918, 10, -3 }, { -56682, 10, -4 }, { -4593, 10, -3 }, { -55448, 10, -4 }, { -46427, 10, -4 }, { -65273, 10, -4 }, { -63153, 10, -4 }, { -33815, 10, -4 }, { -72819, 10, -4 }, { -71791, 10, -4 }, { 58987, 10, -4 }, { 79486, 10, -4 }, { -23341, 10, -4 }, { -14525, 10, -4 }, { 80317, 10, -4 }, { 93411, 10, -4 }, { 72522, 10, -4 }, { -21, 10, -2 }, { 3739, 10, -4 }, { 16292, 10, -4 }, { 19569, 10, -4 }, { -13012, 10, -4 }, { 7472, 10, -4 }, { -4576, 10, -4 }, { -7573, 10, -4 }, { 5545, 10, -4 }, { 1702, 10, -3 }, { 4186, 10, -4 }, { 2482, 10, -4 }, { 14323, 10, -4 }, { -17006, 10, -4 }, { 36294, 10, -4 }, { 38302, 10, -4 }, { -42604, 10, -4 }, { -46495, 10, -4 }, { -55092, 10, -4 }, { 58067, 10, -4 }, { -66151, 10, -4 }, { -62449, 10, -4 }, { -79583, 10, -4 }, { -77758, 10, -4 }, { -22486, 10, -4 }, { 88168, 10, -4 }, { 71186, 10, -4 }, { 82728, 10, -4 }, { 99875, 10, -4 }, { 92805, 10, -4 }, { 98237, 10, -4 }, { 79349, 10, -4 }, { 6932, 10, -3 }, { 63722, 10, -4 }, { -611, 10, -4 }, { 22558, 10, -4 } }, y { { 53405, 10, -4 }, { 39994, 10, -4 }, { -213, 10, -3 }, { -10355, 10, -4 }, { -12405, 10, -4 }, { 26029, 10, -4 }, { -15299, 10, -4 }, { -14705, 10, -4 }, { -18064, 10, -4 }, { -2232, 10, -4 }, { -20619, 10, -4 }, { 19575, 10, -4 }, { -19107, 10, -4 }, { -30656, 10, -4 }, { -5895, 10, -4 }, { -27408, 10, -4 }, { -3236, 10, -4 }, { -12928, 10, -4 }, { -1371, 10, -3 }, { -13454, 10, -4 }, { -25164, 10, -4 }, { -5385, 10, -4 }, { -24063, 10, -4 }, { -19106, 10, -4 }, { 11041, 10, -4 }, { 2775, 10, -4 }, { -24993, 10, -4 }, { 17847, 10, -4 }, { -3285, 10, -4 }, { -16954, 10, -4 }, { -16026, 10, -4 }, { -7471, 10, -4 }, { 2296, 10, -3 }, { 2799, 10, -3 }, { -1844, 10, -3 }, { -3956, 10, -4 }, { 495, 10, -3 }, { 3437, 10, -3 }, { 36859, 10, -4 }, { 4347, 10, -3 }, { 45781, 10, -4 }, { -21312, 10, -4 }, { -3268, 10, -3 }, { -39811, 10, -4 }, { 2508, 10, -4 }, { -6404, 10, -4 }, { -35681, 10, -4 }, { -26387, 10, -4 }, { -1488, 10, -4 }, { 5795, 10, -4 }, { -20206, 10, -4 }, { -29396, 10, -4 }, { -3253, 10, -3 }, { -3431, 10, -3 }, { 10178, 10, -4 }, { 17221, 10, -4 }, { -20614, 10, -4 }, { 13432, 10, -4 }, { -35633, 10, -4 }, { 2772, 10, -4 }, { -21438, 10, -4 }, { 22931, 10, -4 }, { -16118, 10, -4 }, { -19828, 10, -4 }, { -28116, 10, -4 }, { -91, 10, -4 }, { 3571, 10, -4 }, { -12745, 10, -4 }, { 10591, 10, -4 }, { 11603, 10, -4 }, { 2876, 10, -4 }, { 34134, 10, -4 }, { 46353, 10, -4 } }, z { { -5119, 10, -4 }, { -9697, 10, -4 }, { 1091, 10, -3 }, { 28049, 10, -4 }, { -3248, 10, -4 }, { -11673, 10, -4 }, { -17103, 10, -4 }, { 9769, 10, -4 }, { 13381, 10, -4 }, { 1376, 10, -4 }, { 5482, 10, -4 }, { -10878, 10, -4 }, { 23076, 10, -4 }, { 19618, 10, -4 }, { 24384, 10, -4 }, { 767, 10, -3 }, { 12395, 10, -4 }, { 9103, 10, -4 }, { 16768, 10, -4 }, { 5704, 10, -4 }, { 5992, 10, -4 }, { -8991, 10, -4 }, { -194, 10, -3 }, { -11286, 10, -4 }, { 6901, 10, -4 }, { -16437, 10, -4 }, { -21509, 10, -4 }, { 2194, 10, -4 }, { -26522, 10, -4 }, { -29037, 10, -4 }, { -6019, 10, -4 }, { -14326, 10, -4 }, { 10053, 10, -4 }, { 854, 10, -4 }, { -2493, 10, -3 }, { -9132, 10, -4 }, { -19868, 10, -4 }, { 3291, 10, -4 }, { 15516, 10, -4 }, { 14205, 10, -4 }, { 1026, 10, -4 }, { 32772, 10, -4 }, { 28324, 10, -4 }, { 17574, 10, -4 }, { 2576, 10, -3 }, { 33406, 10, -4 }, { 6094, 10, -4 }, { -1516, 10, -4 }, { 3342, 10, -4 }, { 14203, 10, -4 }, { 3659, 10, -4 }, { -3666, 10, -4 }, { 14014, 10, -4 }, { -947, 10, -4 }, { 17822, 10, -4 }, { 4347, 10, -4 }, { 14096, 10, -4 }, { -14644, 10, -4 }, { -23576, 10, -4 }, { -325, 10, -2 }, { -36935, 10, -4 }, { 20824, 10, -4 }, { -32226, 10, -4 }, { -30772, 10, -4 }, { -20376, 10, -4 }, { -17078, 10, -4 }, { -1188, 10, -4 }, { -4706, 10, -4 }, { -26335, 10, -4 }, { -11765, 10, -4 }, { -26008, 10, -4 }, { 25053, 10, -4 }, { 22551, 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 "041AA4BD00000001" }, { 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 { 744675, 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 { 66065, 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 { "10032420 55 17750495309732741641", "11297750 10 17319042784775264866", "11513181 2 18050557749237706907", "12355185 283 18263932218239915394", "12660671 118 17971447819195712240", "131258 43 17988920102268957648", "14068700 675 18271515434315259393", "14143925 63 18341898519884953980", "14931854 50 18259700107721349941", "15264996 44 18270958081073768824", "16067689 302 18048595117447373371", "16994733 274 14996283652071322814", "20609170 92 18042124422482119108", "20775438 99 17908118212704100615", "21033648 29 13190346733745833866", "21344244 246 18049426339589664251", "23576562 1 18267302217437756278", "4017518 198 17549254183240408296", "4353968 344 18268149748288872662", "6608658 132 18337391530605006418", "999808 66 14189574130750770527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79523, 10, -2 }, { 2178, 10, -2 }, { 603, 10, -2 }, { 267, 10, -2 }, { 2641, 10, -2 }, { 97, 10, -1 }, { -42, 10, -2 }, { -1761, 10, -2 }, { -2286, 10, -2 }, { 431, 10, -2 }, { 67, 10, -2 }, { -191, 10, -2 }, { -16, 10, -1 }, { -25, 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 { 1691869, 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 { 4474, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 156, 24, 129, 153, 166, 94, 30, 73, 193, 108, 110, 82, 180, 149, 74, 124, 173, 160, 10, 137, 182, 62, 67, 23, 68, 155, 187, 92, 184, 51, 168, 53, 175, 109, 147, 11, 114, 46, 152, 28, 97, 185, 57, 134, 56, 87, 64, 91, 54, 171, 20, 172, 146, 55, 132, 41, 179, 145, 21, 159, 148, 35, 89, 106, 178, 71, 22, 85, 81, 44, 117, 38, 105, 177, 49, 140, 162, 116, 79, 143, 141, 59, 90, 58, 154, 42, 161, 151, 192, 189, 26, 170, 165, 115, 48, 126, 111, 8, 93, 14, 125, 113, 133, 66, 191, 167, 45, 135, 34, 9, 169, 181, 84, 18, 98, 39, 142, 43, 131, 99, 150, 136, 13, 130, 88, 100, 72, 123, 176, 80, 157, 83, 32, 95, 101, 40, 112, 174, 120, 118, 25, 75, 158, 121, 77, 128, 163, 164, 4, 188, 50, 7, 107, 47, 65, 33, 70, 103, 29, 183, 86, 190, 122, 76, 69, 17, 144, 6, 52, 16, 96, 60, 5, 36, 119, 102, 139, 104, 12, 186, 78, 63, 127, 138, 31, 3, 27, 15, 61, 37, 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 { "45", "1 -0.12", "10 0.05", "11 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32 35 36 37 hydrophobe", "5 10 20 22 23 24 rings", "5 2 38 39 40 41 rings", "5 6 12 28 33 34 rings", "6 22 24 26 27 29 30 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 41, 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 4 } } }