PC-Compounds ::= { { id { id cid 70317675 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { f, f, f, f, f, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 26, 27, 27, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 42, 43, 45, 45 }, aid2 { 41, 44, 44, 44, 45, 18, 19, 20, 61, 28, 13, 15, 17, 14, 16, 21, 21, 25, 24, 28, 33, 16, 18, 46, 15, 20, 47, 48, 49, 50, 51, 19, 52, 53, 54, 55, 56, 57, 58, 59, 22, 23, 60, 24, 27, 25, 62, 28, 29, 30, 31, 32, 34, 35, 36, 63, 64, 65, 66, 67, 68, 37, 38, 69, 70, 71, 41, 72, 39, 73, 40, 74, 43, 75, 76, 77, 78, 42, 44, 42, 45, 43, 79, 80, 81, 82 }, order { single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 16, bottom 18, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 15, bottom 20, below 47, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { -15223, 10, -4 }, { -8022, 10, -3 }, { -84531, 10, -4 }, { -74193, 10, -4 }, { -25119, 10, -4 }, { 81058, 10, -4 }, { 60724, 10, -4 }, { -1379, 10, -3 }, { 68864, 10, -4 }, { 42052, 10, -4 }, { 20301, 10, -4 }, { -12576, 10, -4 }, { 61347, 10, -4 }, { 4892, 10, -3 }, { 59769, 10, -4 }, { 50684, 10, -4 }, { 79329, 10, -4 }, { 71091, 10, -4 }, { 88543, 10, -4 }, { 54789, 10, -4 }, { 28262, 10, -4 }, { 23568, 10, -4 }, { 9818, 10, -4 }, { 1305, 10, -4 }, { 6995, 10, -4 }, { -35319, 10, -4 }, { 4665, 10, -4 }, { -19823, 10, -4 }, { -42795, 10, -4 }, { -38648, 10, -4 }, { -39992, 10, -4 }, { 7155, 10, -4 }, { -20006, 10, -4 }, { -2898, 10, -4 }, { -55033, 10, -4 }, { -3735, 10, -3 }, { 2083, 10, -4 }, { 15229, 10, -4 }, { -61826, 10, -4 }, { -44144, 10, -4 }, { -797, 10, -3 }, { -56382, 10, -4 }, { -5481, 10, -4 }, { -74912, 10, -4 }, { -3832, 10, -3 }, { 56426, 10, -4 }, { 41947, 10, -4 }, { 65466, 10, -4 }, { 54848, 10, -4 }, { 44979, 10, -4 }, { 55237, 10, -4 }, { 74825, 10, -4 }, { 85269, 10, -4 }, { 65749, 10, -4 }, { 7598, 10, -3 }, { 93936, 10, -4 }, { 96003, 10, -4 }, { 46897, 10, -4 }, { 62391, 10, -4 }, { 30288, 10, -4 }, { 64291, 10, -4 }, { 921, 10, -4 }, { -31249, 10, -4 }, { -39072, 10, -4 }, { -48435, 10, -4 }, { -35345, 10, -4 }, { -50865, 10, -4 }, { -37369, 10, -4 }, { -2368, 10, -3 }, { -13186, 10, -4 }, { -28115, 10, -4 }, { -4826, 10, -4 }, { -5953, 10, -3 }, { -27937, 10, -4 }, { 3952, 10, -4 }, { 13208, 10, -4 }, { 12703, 10, -4 }, { 25939, 10, -4 }, { -61603, 10, -4 }, { -9428, 10, -4 }, { -39043, 10, -4 }, { -43761, 10, -4 } }, y { { -50465, 10, -4 }, { 16106, 10, -4 }, { 5004, 10, -4 }, { -4708, 10, -4 }, { 42453, 10, -4 }, { 5997, 10, -4 }, { 13287, 10, -4 }, { 3965, 10, -4 }, { 13512, 10, -4 }, { 5107, 10, -4 }, { 13719, 10, -4 }, { -2473, 10, -4 }, { 6108, 10, -4 }, { 13396, 10, -4 }, { 21817, 10, -4 }, { -286, 10, -3 }, { 21727, 10, -4 }, { -2326, 10, -4 }, { 12903, 10, -4 }, { 4739, 10, -4 }, { 3192, 10, -4 }, { -954, 10, -3 }, { -11601, 10, -4 }, { -1017, 10, -4 }, { 11333, 10, -4 }, { -143, 10, -3 }, { -2484, 10, -3 }, { 284, 10, -4 }, { 7499, 10, -4 }, { -1653, 10, -3 }, { 3273, 10, -4 }, { -31011, 10, -4 }, { -6905, 10, -4 }, { -31412, 10, -4 }, { 3356, 10, -4 }, { 19758, 10, -4 }, { -43752, 10, -4 }, { -24286, 10, -4 }, { 11471, 10, -4 }, { 27874, 10, -4 }, { -44152, 10, -4 }, { 2373, 10, -3 }, { -50321, 10, -4 }, { 7041, 10, -4 }, { 4098, 10, -3 }, { 13339, 10, -4 }, { 20562, 10, -4 }, { 27471, 10, -4 }, { 29242, 10, -4 }, { -7343, 10, -4 }, { -11076, 10, -4 }, { 29409, 10, -4 }, { 26787, 10, -4 }, { -7356, 10, -4 }, { -10092, 10, -4 }, { 5647, 10, -4 }, { 19081, 10, -4 }, { -1069, 10, -4 }, { -2235, 10, -4 }, { -17894, 10, -4 }, { 765, 10, -3 }, { 20042, 10, -4 }, { -22442, 10, -4 }, { -20403, 10, -4 }, { -18689, 10, -4 }, { -2685, 10, -4 }, { 2397, 10, -4 }, { 13767, 10, -4 }, { -17066, 10, -4 }, { -6825, 10, -4 }, { -2, 10, -2 }, { -26917, 10, -4 }, { -6089, 10, -4 }, { 23203, 10, -4 }, { -48711, 10, -4 }, { -28743, 10, -4 }, { -13681, 10, -4 }, { -25429, 10, -4 }, { 30132, 10, -4 }, { -60243, 10, -4 }, { 42241, 10, -4 }, { 49143, 10, -4 } }, z { { -14618, 10, -4 }, { 21392, 10, -4 }, { 32, 10, -2 }, { 19605, 10, -4 }, { 6503, 10, -4 }, { 26169, 10, -4 }, { -34195, 10, -4 }, { -26692, 10, -4 }, { 1582, 10, -4 }, { -3364, 10, -4 }, { -6553, 10, -4 }, { -4387, 10, -4 }, { 11906, 10, -4 }, { -13432, 10, -4 }, { -6421, 10, -4 }, { 5456, 10, -4 }, { 7813, 10, -4 }, { 2021, 10, -3 }, { 16166, 10, -4 }, { -24628, 10, -4 }, { -3621, 10, -4 }, { -819, 10, -4 }, { -1039, 10, -4 }, { -4014, 10, -4 }, { -6672, 10, -4 }, { -1728, 10, -3 }, { 1859, 10, -4 }, { -16512, 10, -4 }, { -7287, 10, -4 }, { -16648, 10, -4 }, { -31353, 10, -4 }, { 1412, 10, -3 }, { 7806, 10, -4 }, { -7847, 10, -4 }, { -2029, 10, -4 }, { -3457, 10, -4 }, { 16673, 10, -4 }, { 24757, 10, -4 }, { 7057, 10, -4 }, { 5628, 10, -4 }, { -5292, 10, -4 }, { 10886, 10, -4 }, { 6968, 10, -4 }, { 12679, 10, -4 }, { 9724, 10, -4 }, { 18578, 10, -4 }, { -17972, 10, -4 }, { -13893, 10, -4 }, { 21, 10, -4 }, { 13689, 10, -4 }, { -209, 10, -4 }, { 14234, 10, -4 }, { 118, 10, -4 }, { 28343, 10, -4 }, { 14191, 10, -4 }, { 9954, 10, -4 }, { 21267, 10, -4 }, { -29523, 10, -4 }, { -20973, 10, -4 }, { 892, 10, -4 }, { -41269, 10, -4 }, { -8956, 10, -4 }, { -22166, 10, -4 }, { -645, 10, -3 }, { -2111, 10, -3 }, { -39305, 10, -4 }, { -32506, 10, -4 }, { -33191, 10, -4 }, { 6463, 10, -4 }, { 16382, 10, -4 }, { 10388, 10, -4 }, { -17557, 10, -4 }, { -4946, 10, -4 }, { -7645, 10, -4 }, { 26161, 10, -4 }, { 34571, 10, -4 }, { 25763, 10, -4 }, { 22841, 10, -4 }, { 17953, 10, -4 }, { 8948, 10, -4 }, { 20574, 10, -4 }, { 4868, 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 "0430F66B00000005" }, { 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 { 1712589, 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 { 60921, 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 { "10842051 180 18334859429168929109", "11135609 201 18341888576539369507", "11135926 11 18261946371912969543", "11136131 41 18117275857029182635", "11621639 179 12031240434269238739", "12758862 11 14764344963762299906", "13726171 33 17344921724345222961", "13782708 43 12973880395555829008", "14340393 91 11527943427345003363", "14790565 3 18337954493722664188", "15021287 119 16515667975953992374", "15347590 135 18409733937468669681", "15392192 29 17749100094793439906", "16126227 98 18412260662006254986", "16991971 28 8862935095756474016", "16993089 31 14129881589550942882", "18393751 57 18260548926524442255", "18603816 31 13407080336036755465", "20505436 4 17917710167909397399", "21424621 283 18271804601673277504", "21756936 100 18201150031553547303", "21781055 127 18338811018409222604", "21792965 131 17895460536108895131", "21814621 53 17131838689673657654", "23559900 14 14117502243567622323", "255183 313 18187642535348383558", "3178227 256 18113337517952484544", "397830 11 14418139547650767828", "4093350 32 17846216619073355334", "4173938 188 18271529793224640019", "4516262 110 18270954640746864877", "5219985 9 9655579608115435866", "6691757 9 18262500594630216046" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 85218, 10, -2 }, { 2221, 10, -2 }, { 512, 10, -2 }, { 253, 10, -2 }, { 1541, 10, -2 }, { 638, 10, -2 }, { 105, 10, -2 }, { -2122, 10, -2 }, { -1119, 10, -2 }, { -325, 10, -2 }, { -142, 10, -2 }, { 98, 10, -2 }, { -12, 10, -2 }, { -263, 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 { 184441, 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 { 4689, 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 { 5, 22, 40, 7, 31, 30, 2, 35, 15, 39, 8, 29, 20, 6, 37, 11, 23, 3, 24, 25, 33, 19, 4, 36, 34, 21, 32, 10, 18, 1, 9, 27, 17, 16, 26, 12, 28, 38, 13, 14 } } } } }, 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 { "50", "1 -0.19", "10 -0.84", "11 -0.62", "12 -0.48", "13 0.27", "14 0.37", "15 0.27", "16 0.37", "17 0.27", "18 0.28", "19 0.28", "2 -0.34", "20 0.28", "21 0.41", "22 -0.15", "24 0.12", "25 0.16", "26 0.2", "28 0.57", "29 -0.14", "3 -0.34", "32 -0.14", "33 0.3", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.14", "39 -0.14", "4 -0.34", "40 -0.14", "41 0.19", "42 -0.15", "43 -0.15", "44 1.16", "45 0.48", "5 -0.34", "6 -0.56", "60 0.15", "61 0.4", "62 0.15", "7 -0.68", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "79 0.15", "8 -0.57", "80 0.15", "9 -0.81" } }, { 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 { 106, 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 { "12", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "3 10 11 21 cation", "3 26 30 31 hydrophobe", "6 11 21 22 23 24 25 rings", "6 27 32 34 37 41 43 rings", "6 29 35 36 39 40 42 rings", "6 6 9 13 17 18 19 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }