PC-Compounds ::= { { id { id cid 25161443 }, 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 }, element { f, o, o, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 8, 10, 18, 29, 15, 24, 7, 15, 42, 22, 43, 9, 13, 14, 15, 11, 31, 32, 16, 17, 19, 22, 23, 20, 33, 21, 34, 26, 35, 27, 36, 19, 24, 37, 21, 38, 39, 40, 25, 41, 25, 44, 28, 45, 28, 46, 30, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 19, lbottom 23, right 22, rtop 40, rbottom 7, parity opposite, type planar } }, 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 }, conformers { { x { { -24827, 10, -4 }, { 30963, 10, -4 }, { -53188, 10, -4 }, { 25824, 10, -4 }, { -58352, 10, -4 }, { 17037, 10, -4 }, { 4359, 10, -4 }, { 41938, 10, -4 }, { 40612, 10, -4 }, { 29738, 10, -4 }, { 15192, 10, -4 }, { -19498, 10, -4 }, { 54625, 10, -4 }, { 51971, 10, -4 }, { 27188, 10, -4 }, { 8098, 10, -4 }, { 8767, 10, -4 }, { -43048, 10, -4 }, { -30173, 10, -4 }, { 65985, 10, -4 }, { 64658, 10, -4 }, { -6658, 10, -4 }, { -22818, 10, -4 }, { -46656, 10, -4 }, { -35563, 10, -4 }, { -542, 10, -3 }, { -4753, 10, -4 }, { -11846, 10, -4 }, { -56503, 10, -4 }, { -67652, 10, -4 }, { 34914, 10, -4 }, { 3441, 10, -3 }, { 55823, 10, -4 }, { 51151, 10, -4 }, { 12985, 10, -4 }, { 1418, 10, -3 }, { -27553, 10, -4 }, { 75862, 10, -4 }, { 73504, 10, -4 }, { -4258, 10, -4 }, { -15058, 10, -4 }, { 18164, 10, -4 }, { 3662, 10, -4 }, { -38144, 10, -4 }, { -10954, 10, -4 }, { -9764, 10, -4 }, { -47808, 10, -4 }, { -59854, 10, -4 }, { -76476, 10, -4 }, { -64574, 10, -4 }, { -70472, 10, -4 } }, y { { 33755, 10, -4 }, { 8788, 10, -4 }, { 616, 10, -4 }, { -25838, 10, -4 }, { -24995, 10, -4 }, { -13114, 10, -4 }, { -18078, 10, -4 }, { 1164, 10, -4 }, { -11793, 10, -4 }, { 21091, 10, -4 }, { 24462, 10, -4 }, { -14195, 10, -4 }, { 6481, 10, -4 }, { -19429, 10, -4 }, { -17651, 10, -4 }, { 19974, 10, -4 }, { 32092, 10, -4 }, { -8193, 10, -4 }, { -4861, 10, -4 }, { -1155, 10, -4 }, { -1411, 10, -3 }, { -10663, 10, -4 }, { -27369, 10, -4 }, { -21682, 10, -4 }, { -3105, 10, -3 }, { 23113, 10, -4 }, { 35231, 10, -4 }, { 30743, 10, -4 }, { 8585, 10, -4 }, { 18084, 10, -4 }, { 29004, 10, -4 }, { 20453, 10, -4 }, { 16523, 10, -4 }, { -2956, 10, -3 }, { 13987, 10, -4 }, { 35625, 10, -4 }, { 4942, 10, -4 }, { 2976, 10, -4 }, { -20061, 10, -4 }, { -799, 10, -4 }, { -34507, 10, -4 }, { -6644, 10, -4 }, { -27585, 10, -4 }, { -40846, 10, -4 }, { 19598, 10, -4 }, { 41161, 10, -4 }, { 14424, 10, -4 }, { 2289, 10, -4 }, { 12528, 10, -4 }, { 2449, 10, -3 }, { 24416, 10, -4 } }, z { { -5918, 10, -4 }, { 6785, 10, -4 }, { 8084, 10, -4 }, { -12495, 10, -4 }, { -1944, 10, -4 }, { 4754, 10, -4 }, { 2709, 10, -4 }, { 4109, 10, -4 }, { -888, 10, -4 }, { -318, 10, -4 }, { -1807, 10, -4 }, { 3454, 10, -4 }, { 6421, 10, -4 }, { -3572, 10, -4 }, { -3438, 10, -4 }, { -12947, 10, -4 }, { 7945, 10, -4 }, { 5014, 10, -4 }, { 6705, 10, -4 }, { 3735, 10, -4 }, { -1261, 10, -4 }, { 5216, 10, -4 }, { -1718, 10, -4 }, { -288, 10, -4 }, { -3538, 10, -4 }, { -14336, 10, -4 }, { 6555, 10, -4 }, { -4586, 10, -4 }, { -3128, 10, -4 }, { 697, 10, -4 }, { 5242, 10, -4 }, { -10241, 10, -4 }, { 10394, 10, -4 }, { -7422, 10, -4 }, { -20588, 10, -4 }, { 1668, 10, -3 }, { 10584, 10, -4 }, { 5555, 10, -4 }, { -3335, 10, -4 }, { 9104, 10, -4 }, { -4229, 10, -4 }, { 12486, 10, -4 }, { -679, 10, -4 }, { -7393, 10, -4 }, { -22994, 10, -4 }, { 14149, 10, -4 }, { -6403, 10, -4 }, { -11463, 10, -4 }, { 4043, 10, -4 }, { 9028, 10, -4 }, { -7762, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017FEEE300000001" }, { 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 { 881577, 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 { 472, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18120081793686810475", "10688039 33 18186517726705891612", "10864689 126 17690005535316968981", "12107183 9 18412553106783516673", "12166972 35 18200878503504836163", "12422481 6 18413387661182027956", "12788726 201 18261389984268630802", "13402501 40 18410291385157163528", "14117953 113 18342461400332389119", "14790565 3 17471860676373689540", "15297060 5 17988928817437271531", "15420108 30 17190362623261999784", "16087824 20 18265335006789908169", "17492 89 17905890627969037667", "18336668 15 18186804703361648253", "18608769 82 18411979140470848912", "20567600 299 18126285478576438593", "21133410 38 17625825960427726169", "21133410 90 17418086655092978993", "21360443 126 18042399123614759692", "21641784 216 18041577888077592324", "23559900 14 18272364304462858667", "24893992 56 17967816064239019179", "338550 245 18260272940632442053", "350125 39 18409168814267070484", "4144715 1 18262808500292893339", "469060 322 16878517712929346356", "508706 21 17822558500403018623", "513532 50 17843699982906772884", "59755656 215 18340206293720952574", "6443956 14 18337956795772471548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57667, 10, -2 }, { 1522, 10, -2 }, { 464, 10, -2 }, { 94, 10, -2 }, { 65, 10, -2 }, { 223, 10, -2 }, { 16, 10, -2 }, { -63, 10, -1 }, { -123, 10, -2 }, { 277, 10, -2 }, { 61, 10, -2 }, { -9, 10, -2 }, { 31, 10, -2 }, { 62, 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 { 1236429, 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 { 3185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 110, 114, 92, 39, 76, 119, 98, 50, 106, 97, 70, 126, 83, 59, 87, 77, 132, 86, 56, 144, 143, 6, 29, 40, 72, 115, 52, 81, 131, 43, 42, 41, 146, 141, 91, 20, 116, 58, 129, 136, 14, 55, 34, 93, 90, 109, 134, 113, 32, 95, 96, 117, 142, 111, 16, 137, 100, 101, 48, 120, 89, 28, 123, 127, 45, 49, 125, 38, 53, 66, 133, 140, 84, 124, 51, 135, 121, 33, 145, 64, 122, 88, 35, 63, 102, 18, 138, 112, 3, 105, 71, 78, 60, 9, 37, 36, 13, 65, 22, 44, 47, 17, 68, 85, 82, 103, 54, 128, 21, 7, 11, 107, 31, 69, 67, 80, 2, 4, 139, 27, 74, 46, 15, 79, 10, 99, 26, 108, 8, 57, 130, 73, 25, 5, 23, 62, 30, 104, 61, 75, 118, 12, 19, 24 } } } } }, 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 { "42", "1 -0.19", "10 0.42", "11 -0.14", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.05", "23 -0.15", "24 0.54", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.19", "29 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.41", "7 -0.52", "8 0.08", "9 0.09" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 11 16 17 26 27 28 rings", "6 12 18 19 23 24 25 rings", "6 8 9 13 14 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }