PC-Compounds ::= { { id { id cid 60193889 }, 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 { o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 22, 57, 23, 29, 32, 9, 10, 17, 12, 14, 23, 13, 21, 25, 9, 10, 11, 12, 33, 34, 35, 36, 13, 16, 37, 38, 14, 22, 39, 18, 19, 20, 40, 21, 24, 18, 41, 42, 20, 43, 44, 45, 46, 26, 47, 48, 27, 28, 49, 50, 51, 52, 29, 53, 30, 54, 55, 29, 56, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 22, below 39, 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, 64, 65 }, conformers { { x { { 36206, 10, -4 }, { -48542, 10, -4 }, { -32574, 10, -4 }, { 30749, 10, -4 }, { 15695, 10, -4 }, { -25782, 10, -4 }, { -11244, 10, -4 }, { -1725, 10, -4 }, { 9557, 10, -4 }, { 4558, 10, -4 }, { -1805, 10, -4 }, { -15587, 10, -4 }, { -13855, 10, -4 }, { -27445, 10, -4 }, { 43945, 10, -4 }, { 8641, 10, -4 }, { 27912, 10, -4 }, { 30632, 10, -4 }, { 55982, 10, -4 }, { 50482, 10, -4 }, { 2376, 10, -4 }, { -35928, 10, -4 }, { -33607, 10, -4 }, { 2273, 10, -3 }, { -21129, 10, -4 }, { 9517, 10, -4 }, { -43791, 10, -4 }, { 29979, 10, -4 }, { 23453, 10, -4 }, { -51441, 10, -4 }, { -61448, 10, -4 }, { 23487, 10, -4 }, { 15709, 10, -4 }, { 67, 10, -2 }, { -769, 10, -4 }, { 7358, 10, -4 }, { -17847, 10, -4 }, { -16038, 10, -4 }, { -3251, 10, -3 }, { 4511, 10, -3 }, { 29875, 10, -4 }, { 22874, 10, -4 }, { 5466, 10, -3 }, { 65341, 10, -4 }, { 56167, 10, -4 }, { 45447, 10, -4 }, { -31327, 10, -4 }, { -37551, 10, -4 }, { 28104, 10, -4 }, { -23221, 10, -4 }, { -30244, 10, -4 }, { -17185, 10, -4 }, { 397, 10, -3 }, { -5084, 10, -3 }, { -3855, 10, -3 }, { 4084, 10, -3 }, { -53778, 10, -4 }, { -56815, 10, -4 }, { -4448, 10, -3 }, { -68879, 10, -4 }, { -66725, 10, -4 }, { -56402, 10, -4 }, { 30844, 10, -4 }, { 17832, 10, -4 }, { 17178, 10, -4 } }, y { { 25864, 10, -4 }, { -6197, 10, -4 }, { 30139, 10, -4 }, { -49605, 10, -4 }, { 19422, 10, -4 }, { 8258, 10, -4 }, { -25344, 10, -4 }, { 8322, 10, -4 }, { 1234, 10, -3 }, { 17876, 10, -4 }, { -6571, 10, -4 }, { 12542, 10, -4 }, { -12539, 10, -4 }, { -6419, 10, -4 }, { 38406, 10, -4 }, { -15763, 10, -4 }, { 25482, 10, -4 }, { 31777, 10, -4 }, { 30521, 10, -4 }, { 41234, 10, -4 }, { -27575, 10, -4 }, { -12599, 10, -4 }, { 1803, 10, -3 }, { -15517, 10, -4 }, { -35037, 10, -4 }, { -39097, 10, -4 }, { 13186, 10, -4 }, { -26975, 10, -4 }, { -38586, 10, -4 }, { 24913, 10, -4 }, { 20698, 10, -4 }, { -61187, 10, -4 }, { 4301, 10, -4 }, { 19111, 10, -4 }, { 27274, 10, -4 }, { 13416, 10, -4 }, { 7712, 10, -4 }, { 2336, 10, -3 }, { -7966, 10, -4 }, { 45958, 10, -4 }, { 24037, 10, -4 }, { 39266, 10, -4 }, { 20219, 10, -4 }, { 32499, 10, -4 }, { 50404, 10, -4 }, { 38128, 10, -4 }, { -11283, 10, -4 }, { -23303, 10, -4 }, { -6592, 10, -4 }, { -41663, 10, -4 }, { -30036, 10, -4 }, { -4074, 10, -3 }, { -47864, 10, -4 }, { 6309, 10, -4 }, { 7981, 10, -4 }, { -26711, 10, -4 }, { -10226, 10, -4 }, { 30245, 10, -4 }, { 32118, 10, -4 }, { 13802, 10, -4 }, { 29445, 10, -4 }, { 15729, 10, -4 }, { -68976, 10, -4 }, { -59391, 10, -4 }, { -65033, 10, -4 } }, z { { 16863, 10, -4 }, { 14577, 10, -4 }, { 1393, 10, -4 }, { -7455, 10, -4 }, { 8799, 10, -4 }, { 5512, 10, -4 }, { -1316, 10, -4 }, { 10101, 10, -4 }, { 19861, 10, -4 }, { -35, 10, -3 }, { 5517, 10, -4 }, { 15318, 10, -4 }, { 2693, 10, -4 }, { 3407, 10, -4 }, { -586, 10, -3 }, { 2882, 10, -4 }, { 7788, 10, -4 }, { -561, 10, -3 }, { -10116, 10, -4 }, { -19067, 10, -4 }, { -1322, 10, -4 }, { 14511, 10, -4 }, { -739, 10, -4 }, { 3412, 10, -4 }, { -5574, 10, -4 }, { -4831, 10, -4 }, { -10759, 10, -4 }, { -75, 10, -4 }, { -4111, 10, -4 }, { -16637, 10, -4 }, { -27305, 10, -4 }, { -11508, 10, -4 }, { 2397, 10, -3 }, { 27982, 10, -4 }, { -2099, 10, -4 }, { -9937, 10, -4 }, { 24895, 10, -4 }, { 16967, 10, -4 }, { -6143, 10, -4 }, { 1824, 10, -4 }, { -13341, 10, -4 }, { -7576, 10, -4 }, { -13186, 10, -4 }, { -5033, 10, -4 }, { -20025, 10, -4 }, { -28139, 10, -4 }, { 24364, 10, -4 }, { 12981, 10, -4 }, { 6457, 10, -4 }, { 286, 10, -3 }, { -8878, 10, -4 }, { -14022, 10, -4 }, { -791, 10, -3 }, { -6054, 10, -4 }, { -18851, 10, -4 }, { 386, 10, -4 }, { 2171, 10, -3 }, { -8695, 10, -4 }, { -21115, 10, -4 }, { -23178, 10, -4 }, { -31234, 10, -4 }, { -35652, 10, -4 }, { -13771, 10, -4 }, { -20715, 10, -4 }, { -3422, 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 "03967C6100000001" }, { 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 { 842748, 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 { 56006, 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 { "10165383 225 18125740099867254961", "10190108 129 17764602301837575371", "10258939 38 17896045515164835907", "10556698 54 16959253619503083421", "11045515 52 17474949827041709992", "11115154 58 17054397685592411097", "11477941 20 17548712781411867310", "11513181 2 18262225608869796181", "11578080 2 18187363233714594397", "12788726 201 17685485855664293128", "13140716 1 18200036286098749683", "13383661 66 16338342236249734183", 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18117260477257769341", "5265222 85 17834976521924162772", "57527358 35 15797019496206069543", "57527573 199 15518071995589420613" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1035, 10, -2 }, { 793, 10, -2 }, { 173, 10, -2 }, { 37, 10, -1 }, { 952, 10, -2 }, { -31, 10, -2 }, { -1424, 10, -2 }, { -602, 10, -2 }, { -1017, 10, -2 }, { -443, 10, -2 }, { 121, 10, -2 }, { -137, 10, -2 }, { 159, 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 { 1331675, 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 { 3452, 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, 23, 17, 15, 12, 31, 14, 21, 27, 18, 34, 13, 11, 19, 24, 9, 25, 4, 33, 35, 8, 29, 7, 32, 10, 28, 22, 20, 2, 3, 6, 30, 5, 16, 26 } } } } }, 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 { "38", "1 -0.57", "10 0.22", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "15 -0.19", "17 0.57", "18 0.16", "19 -0.2", "2 -0.68", "20 -0.2", "21 -0.15", "22 0.28", "23 0.57", "24 -0.15", "25 0.26", "26 -0.15", "27 0.06", "28 -0.15", "29 0.08", "3 -0.57", "32 0.28", "4 -0.36", "40 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "49 0.15", "5 -0.51", "53 0.15", "56 0.15", "57 0.4", "6 -0.66", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 98, 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 2 donor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 7 cation", "4 5 8 9 10 rings", "5 7 11 13 16 21 rings", "6 16 21 24 26 28 29 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 } } }