PC-Compounds ::= { { id { id cid 44129620 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 9, 4, 7, 29, 12, 15, 38, 5, 8, 22, 6, 23, 24, 7, 25, 26, 27, 28, 30, 31, 10, 11, 13, 32, 14, 33, 13, 14, 34, 35, 16, 36, 37, 17, 18, 19, 39, 20, 40, 21, 41, 21, 42, 43 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 8, bottom 5, below 22, parity counterclockwise, 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 }, conformers { { x { { 31774, 10, -4 }, { 62575, 10, -4 }, { -23001, 10, -4 }, { 53672, 10, -4 }, { 52799, 10, -4 }, { 66647, 10, -4 }, { 73166, 10, -4 }, { 40126, 10, -4 }, { 18283, 10, -4 }, { 10266, 10, -4 }, { 1259, 10, -3 }, { -9138, 10, -4 }, { -3445, 10, -4 }, { -1121, 10, -4 }, { -31787, 10, -4 }, { -45853, 10, -4 }, { -54518, 10, -4 }, { -50235, 10, -4 }, { -67567, 10, -4 }, { -63283, 10, -4 }, { -7195, 10, -3 }, { 58372, 10, -4 }, { 45325, 10, -4 }, { 50185, 10, -4 }, { 72467, 10, -4 }, { 659, 10, -2 }, { 81159, 10, -4 }, { 77547, 10, -4 }, { 66448, 10, -4 }, { 35914, 10, -4 }, { 41306, 10, -4 }, { 14657, 10, -4 }, { 18427, 10, -4 }, { -9307, 10, -4 }, { -5449, 10, -4 }, { -31715, 10, -4 }, { -28639, 10, -4 }, { -26686, 10, -4 }, { -51219, 10, -4 }, { -43575, 10, -4 }, { -74314, 10, -4 }, { -66695, 10, -4 }, { -82109, 10, -4 } }, y { { 9825, 10, -4 }, { -843, 10, -4 }, { 2876, 10, -4 }, { 2693, 10, -4 }, { -10242, 10, -4 }, { -1638, 10, -3 }, { -8939, 10, -4 }, { 7609, 10, -4 }, { 8138, 10, -4 }, { 3947, 10, -4 }, { 10584, 10, -4 }, { 4648, 10, -4 }, { 2202, 10, -4 }, { 8839, 10, -4 }, { -1402, 10, -4 }, { -2711, 10, -4 }, { 8206, 10, -4 }, { -14843, 10, -4 }, { 6991, 10, -4 }, { -16057, 10, -4 }, { -5141, 10, -4 }, { 10409, 10, -4 }, { -17061, 10, -4 }, { -8523, 10, -4 }, { -15043, 10, -4 }, { -27123, 10, -4 }, { -2436, 10, -4 }, { -15804, 10, -4 }, { 7511, 10, -4 }, { 34, 10, -4 }, { 17009, 10, -4 }, { 2022, 10, -4 }, { 14126, 10, -4 }, { -1061, 10, -4 }, { 10835, 10, -4 }, { 5724, 10, -4 }, { -111, 10, -2 }, { 4843, 10, -4 }, { 17717, 10, -4 }, { -23417, 10, -4 }, { 15492, 10, -4 }, { -25501, 10, -4 }, { -6086, 10, -4 } }, z { { 5423, 10, -4 }, { -12125, 10, -4 }, { -209, 10, -3 }, { -974, 10, -4 }, { 6987, 10, -4 }, { 557, 10, -3 }, { -6002, 10, -4 }, { -582, 10, -3 }, { 3567, 10, -4 }, { 14184, 10, -4 }, { -8929, 10, -4 }, { -191, 10, -4 }, { 12306, 10, -4 }, { -10808, 10, -4 }, { 8352, 10, -4 }, { 3202, 10, -4 }, { 3733, 10, -4 }, { -2106, 10, -4 }, { -1043, 10, -4 }, { -6883, 10, -4 }, { -6354, 10, -4 }, { 5277, 10, -4 }, { 2738, 10, -4 }, { 17478, 10, -4 }, { 14755, 10, -4 }, { 3578, 10, -4 }, { -2257, 10, -4 }, { -13307, 10, -4 }, { -16475, 10, -4 }, { -12576, 10, -4 }, { -11346, 10, -4 }, { 23935, 10, -4 }, { -17373, 10, -4 }, { 20843, 10, -4 }, { -20578, 10, -4 }, { 167, 10, -2 }, { 12419, 10, -4 }, { -11335, 10, -4 }, { 7828, 10, -4 }, { -2594, 10, -4 }, { -635, 10, -4 }, { -11022, 10, -4 }, { -10077, 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 "02A15D5400000001" }, { 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 { 617677, 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 { 40596, 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 { "10 15 15697994158961257306", "10066227 112 15213304152969974551", "10299344 5 18335140881831785934", "10319688 140 16734095748784096450", "106641 1 14333120888636898846", "10883706 142 8574713490302383980", "11315181 36 18060423538831357841", "11524674 6 17203607103732461751", "11638347 137 14764634097040161886", "11719270 70 17418096511752597310", "11796584 16 18272092720437231591", "12166972 35 18411139164510300393", "12236239 1 18334575772148144173", "125118 31 9151185254580597207", "12670543 26 17022618667599601328", "13073987 5 13901643895645399881", "13177829 20 11239994564244101173", "13533116 47 18335986445725161136", "13540713 5 16083315668164104504", "13668630 136 18202006516957587638", "13885169 127 18342457010971030545", "14123256 10 15429753977817678062", "14251752 14 18413106152262284341", "14251764 18 11959724980129009882", "14933364 13 11458422436074405439", "15048467 5 11314307256530396936", "15183329 4 18040151807719940219", "15198563 99 16370999651170762830", "15419008 91 17917129637985394952", "15690457 1 17918269861470564454", "15706992 2 9367060116588392486", "15716309 27 17346316020599002565", "16994733 274 8286209348434829175", "17093844 174 13901913302682043283", "17834072 8 16805323309688450803", "18006028 8 18410575080616512244", "19489759 90 18202284715275080593", "20157964 124 9511465524732359340", "20735858 18 14476962285237318956", "21130983 4 8935000378028253190", "21150785 3 15213022648028719238", "21267235 1 17676492765904380001", "21637258 2 18342452647389350042", "21641784 216 14779541232260270191", "220451 1 14634865366680116201", "221357 26 17385442116425712284", "2215653 11 17603588534579581472", "22224240 67 13183018514379048621", "22956985 138 17128479523201372942", "23035841 295 18334293167420708137", "23081809 10 18411990181998550881", "23402539 116 18341893009235879397", "23522609 53 18119842203194851596", "23536379 177 18411419518383878529", "23559900 14 18268423715266559265", "23569943 247 17969494914234465434", "23576562 1 15502946362894105431", "28498 318 18408602530959669471", "29717793 49 17967535683640237724", "3004659 81 18410292523534376808", "3009799 131 15574717997544592278", "34797466 226 10881402002472250712", "4340502 62 12823298996555293916", "445580 37 14273731820414066351", "465052 167 17988927786449979940", "5104073 3 14907322217380475103", "559249 180 18342174484307574655", "5758199 1 11095885977491015381", "59682541 35 15051725409215984562", "59755656 215 16950558861447904859", "6438161 24 17895185581461491930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41634, 10, -2 }, { 2245, 10, -2 }, { 136, 10, -2 }, { 112, 10, -2 }, { 152, 10, -2 }, { 42, 10, -2 }, { -8, 10, -2 }, { 928, 10, -2 }, { 424, 10, -2 }, { 6, 10, -2 }, { 11, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -85, 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 { 881189, 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 { 2341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 127, 105, 164, 44, 169, 65, 30, 48, 124, 22, 160, 51, 86, 23, 35, 143, 75, 5, 173, 130, 6, 91, 157, 87, 126, 159, 98, 137, 40, 153, 49, 42, 147, 3, 167, 163, 39, 43, 80, 69, 28, 140, 171, 10, 64, 61, 58, 150, 117, 148, 26, 67, 7, 72, 53, 103, 36, 46, 133, 155, 41, 152, 62, 96, 21, 129, 2, 111, 170, 158, 141, 27, 131, 135, 37, 168, 145, 132, 29, 74, 142, 123, 20, 156, 33, 107, 165, 11, 15, 63, 161, 68, 56, 9, 162, 109, 38, 50, 119, 121, 24, 125, 116, 172, 139, 4, 45, 88, 54, 149, 102, 112, 100, 85, 84, 110, 120, 59, 66, 17, 57, 114, 47, 138, 34, 12, 89, 19, 92, 52, 115, 55, 104, 14, 83, 25, 13, 60, 154, 81, 97, 94, 101, 95, 70, 99, 108, 71, 82, 151, 18, 122, 118, 73, 128, 146, 113, 136, 90, 166, 8, 76, 77, 16, 32, 106, 134, 31, 93, 144, 78, 79 } } } } }, 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 { "30", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.1", "13 -0.15", "14 -0.15", "15 0.51", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "29 0.36", "3 -0.87", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.4", "39 0.15", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "7 0.27", "8 0.28", "9 0.08" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "5 2 4 5 6 7 rings", "6 16 17 18 19 20 21 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 } } }