PC-Compounds ::= { { id { id cid 70769787 }, 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 }, element { o, n, 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 13, 8, 9, 10, 11, 15, 39, 5, 15, 18, 21, 18, 22, 17, 24, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 19, 23, 40, 41, 20, 22, 42, 21, 25, 26, 27, 24, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 11, bottom 14, below 28, parity any, 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 }, conformers { { x { { 59559, 10, -4 }, { 3409, 10, -3 }, { -2695, 10, -4 }, { -26256, 10, -4 }, { -26755, 10, -4 }, { -41159, 10, -4 }, { 18264, 10, -4 }, { 21579, 10, -4 }, { 35378, 10, -4 }, { 45621, 10, -4 }, { 9766, 10, -4 }, { 48555, 10, -4 }, { 5856, 10, -3 }, { 19999, 10, -4 }, { -14856, 10, -4 }, { 18879, 10, -4 }, { 19637, 10, -4 }, { -39084, 10, -4 }, { -1652, 10, -3 }, { -47836, 10, -4 }, { -39722, 10, -4 }, { -3058, 10, -3 }, { 17451, 10, -4 }, { 17204, 10, -4 }, { -62534, 10, -4 }, { -43955, 10, -4 }, { -32591, 10, -4 }, { 21777, 10, -4 }, { 35037, 10, -4 }, { 27553, 10, -4 }, { 45441, 10, -4 }, { 45812, 10, -4 }, { 9605, 10, -4 }, { 10714, 10, -4 }, { 48864, 10, -4 }, { 49814, 10, -4 }, { 67178, 10, -4 }, { 59213, 10, -4 }, { -2842, 10, -4 }, { 19108, 10, -4 }, { 20463, 10, -4 }, { -8469, 10, -4 }, { 16561, 10, -4 }, { 1611, 10, -3 }, { -65974, 10, -4 }, { -66227, 10, -4 }, { -6714, 10, -3 }, { -49709, 10, -4 }, { -35404, 10, -4 }, { -50254, 10, -4 }, { -3769, 10, -3 }, { -23089, 10, -4 }, { -38806, 10, -4 } }, y { { 19049, 10, -4 }, { 7224, 10, -4 }, { 3376, 10, -4 }, { 1035, 10, -4 }, { -1208, 10, -3 }, { 18968, 10, -4 }, { -36607, 10, -4 }, { 1189, 10, -4 }, { 20972, 10, -4 }, { -809, 10, -4 }, { 10476, 10, -4 }, { 27014, 10, -4 }, { 5749, 10, -4 }, { -12805, 10, -4 }, { 9097, 10, -4 }, { -14875, 10, -4 }, { -23904, 10, -4 }, { 6066, 10, -4 }, { 2189, 10, -3 }, { -429, 10, -3 }, { -15109, 10, -4 }, { 26396, 10, -4 }, { -27799, 10, -4 }, { -38227, 10, -4 }, { -3976, 10, -4 }, { -28759, 10, -4 }, { 40739, 10, -4 }, { 257, 10, -4 }, { 21122, 10, -4 }, { 27584, 10, -4 }, { -1091, 10, -3 }, { -1672, 10, -4 }, { 19013, 10, -4 }, { 14261, 10, -4 }, { 27959, 10, -4 }, { 37035, 10, -4 }, { 113, 10, -4 }, { 5968, 10, -4 }, { -5983, 10, -4 }, { -6539, 10, -4 }, { -22962, 10, -4 }, { 28966, 10, -4 }, { -2965, 10, -3 }, { -48494, 10, -4 }, { -10955, 10, -4 }, { 5989, 10, -4 }, { -6834, 10, -4 }, { -33274, 10, -4 }, { -35286, 10, -4 }, { -28583, 10, -4 }, { 40971, 10, -4 }, { 46065, 10, -4 }, { 45831, 10, -4 } }, z { { 5282, 10, -4 }, { 62, 10, -3 }, { 3055, 10, -4 }, { 2158, 10, -4 }, { 5852, 10, -4 }, { -3921, 10, -4 }, { 3327, 10, -4 }, { 5161, 10, -4 }, { 5646, 10, -4 }, { 4918, 10, -4 }, { 1866, 10, -4 }, { 877, 10, -4 }, { 177, 10, -4 }, { -54, 10, -3 }, { 628, 10, -4 }, { -14244, 10, -4 }, { 7747, 10, -4 }, { -12, 10, -3 }, { -311, 10, -3 }, { 224, 10, -3 }, { 5846, 10, -4 }, { -5328, 10, -4 }, { -19173, 10, -4 }, { -10053, 10, -4 }, { 1181, 10, -4 }, { 9446, 10, -4 }, { -9537, 10, -4 }, { 16131, 10, -4 }, { 16617, 10, -4 }, { 1809, 10, -4 }, { 705, 10, -4 }, { 15863, 10, -4 }, { 8747, 10, -4 }, { -8403, 10, -4 }, { -10048, 10, -4 }, { 5101, 10, -4 }, { 3895, 10, -4 }, { -1077, 10, -3 }, { 6973, 10, -4 }, { -21208, 10, -4 }, { 18529, 10, -4 }, { -4581, 10, -4 }, { -29816, 10, -4 }, { -13387, 10, -4 }, { -6523, 10, -4 }, { -1445, 10, -4 }, { 10695, 10, -4 }, { 1298, 10, -4 }, { 11502, 10, -4 }, { 184, 10, -2 }, { -19212, 10, -4 }, { -10431, 10, -4 }, { -2113, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0437DC7B00000001" }, { 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 { 678784, 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 { 5595, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 17764000847443570026", "10616163 171 18409446994555147459", "10906281 52 18115888428078993193", "11421498 54 16988855951261010730", "11488393 25 17773616948449283990", "11578080 2 17024573500479081470", "12107183 9 17610605432872943912", "12166972 35 11818991902784372335", "12930653 34 18409448072470548068", "13257819 37 18266198278188535636", "13402501 40 18338237175564079675", "13590594 115 17331677358926650390", "13911882 115 18343032106891582814", "140371 6 18260837029189994517", "1454969 45 18268991075834771839", "14790565 3 18339926047126377320", "14840074 17 18200591518448769757", "17980427 23 17385731334906542020", "18681886 176 18336825411752048648", "20197701 30 18341890818902395432", "20286276 3 18195532489192331713", "20567600 347 18334861615043525434", "21033648 29 18129083676110078656", "21133410 32 16669435707280050898", "21796203 349 17395048734111469147", "21859007 373 16954490560748295613", "22393880 68 18266750082132410262", "22440779 20 16961888165342447643", "23557571 272 18335141968743621421", "23559900 14 18052533266616328254", "239999 70 18201726107069638470", "3298306 158 18343017783692219116", "4461854 278 17839480104282610311", "474229 33 18339643455415582034", "5104073 3 18263086518184310857", "5309563 4 18193276528041010211", "59554788 281 16950287303782698859", "59755656 215 18407757036619733837", "6823239 73 18126007070507538126", "7399639 24 18339352063053845505", "9709674 26 18339080363696714767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51989, 10, -2 }, { 1293, 10, -2 }, { 465, 10, -2 }, { 105, 10, -2 }, { 37, 10, -2 }, { 92, 10, -2 }, { -37, 10, -2 }, { -456, 10, -2 }, { 2, 10, 0 }, { -13, 10, -2 }, { -12, 10, -1 }, { -26, 10, -2 }, { 62, 10, -2 }, { 251, 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 { 1114513, 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 { 2876, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 95, 190, 44, 114, 111, 132, 49, 152, 71, 101, 125, 92, 137, 169, 57, 138, 117, 24, 154, 148, 153, 127, 186, 53, 180, 147, 176, 48, 38, 76, 178, 189, 171, 131, 65, 120, 22, 129, 133, 139, 123, 173, 175, 96, 142, 33, 80, 15, 47, 182, 134, 103, 34, 151, 84, 172, 110, 156, 58, 36, 159, 79, 89, 29, 121, 62, 179, 107, 72, 11, 167, 128, 61, 37, 90, 185, 13, 97, 113, 177, 105, 108, 164, 12, 82, 39, 102, 168, 35, 78, 45, 136, 99, 18, 155, 161, 130, 162, 28, 86, 158, 42, 165, 149, 85, 56, 83, 77, 166, 122, 81, 191, 112, 67, 59, 146, 74, 140, 63, 150, 145, 43, 73, 66, 143, 118, 25, 183, 184, 52, 16, 157, 23, 188, 160, 93, 116, 30, 181, 88, 41, 126, 54, 46, 6, 119, 94, 60, 87, 109, 98, 106, 144, 10, 32, 5, 75, 69, 104, 26, 187, 141, 17, 68, 170, 91, 27, 55, 8, 21, 135, 50, 31, 124, 100, 4, 115, 64, 20, 70, 174, 7, 51, 163, 19, 2, 9, 3, 40, 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 { "33", "1 -0.56", "10 0.27", "11 0.37", "12 0.28", "13 0.28", "14 -0.14", "15 0.07", "16 -0.15", "17 0.16", "18 -0.03", "19 -0.14", "2 -0.81", "20 -0.18", "21 0.11", "22 0.37", "23 -0.15", "24 0.16", "25 0.18", "26 0.18", "27 0.06", "3 -0.87", "39 0.4", "4 0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.71", "6 -0.58", "7 -0.62", "8 0.41", "9 0.27" } }, { 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 { 62, 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 cation", "1 3 cation", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 4 5 18 20 21 rings", "6 1 2 9 10 12 13 rings", "6 4 6 15 18 19 22 rings", "6 7 14 16 17 23 24 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }