PC-Compounds ::= { { id { id cid 88308 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 17, 18, 19, 19, 20, 20, 20 }, aid2 { 6, 16, 11, 20, 14, 19, 17, 19, 16, 7, 9, 21, 8, 22, 23, 10, 24, 25, 11, 26, 27, 12, 13, 15, 14, 28, 18, 29, 17, 16, 30, 18, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 21, 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 }, conformers { { x { { -22625, 10, -4 }, { -54174, 10, -4 }, { 45322, 10, -4 }, { 57119, 10, -4 }, { -37489, 10, -4 }, { -20526, 10, -4 }, { -5944, 10, -4 }, { 3471, 10, -4 }, { -29934, 10, -4 }, { 17929, 10, -4 }, { -43852, 10, -4 }, { 24225, 10, -4 }, { 24669, 10, -4 }, { 37461, 10, -4 }, { -46305, 10, -4 }, { -35244, 10, -4 }, { 44198, 10, -4 }, { 38071, 10, -4 }, { 57761, 10, -4 }, { -54136, 10, -4 }, { -22447, 10, -4 }, { -3941, 10, -4 }, { -3944, 10, -4 }, { 1533, 10, -4 }, { 1657, 10, -4 }, { -2725, 10, -3 }, { -29183, 10, -4 }, { 19033, 10, -4 }, { 19585, 10, -4 }, { -56418, 10, -4 }, { 43413, 10, -4 }, { 60521, 10, -4 }, { 6554, 10, -3 }, { -45936, 10, -4 }, { -63511, 10, -4 }, { -53668, 10, -4 } }, y { { -11788, 10, -4 }, { 14926, 10, -4 }, { -9147, 10, -4 }, { 6701, 10, -4 }, { -28901, 10, -4 }, { 205, 10, -3 }, { 5425, 10, -4 }, { -3939, 10, -4 }, { 11078, 10, -4 }, { -831, 10, -4 }, { 584, 10, -3 }, { -7182, 10, -4 }, { 8384, 10, -4 }, { -4014, 10, -4 }, { -7099, 10, -4 }, { -16849, 10, -4 }, { 5035, 10, -4 }, { 11415, 10, -4 }, { -2309, 10, -4 }, { 21204, 10, -4 }, { 2979, 10, -4 }, { 15858, 10, -4 }, { 449, 10, -3 }, { -14423, 10, -4 }, { -3179, 10, -4 }, { 11163, 10, -4 }, { 21329, 10, -4 }, { -14318, 10, -4 }, { 13275, 10, -4 }, { -10885, 10, -4 }, { 18539, 10, -4 }, { 3414, 10, -4 }, { -9784, 10, -4 }, { 2841, 10, -3 }, { 26756, 10, -4 }, { 13895, 10, -4 } }, z { { 1688, 10, -4 }, { -2193, 10, -4 }, { -15602, 10, -4 }, { -1802, 10, -4 }, { 1216, 10, -4 }, { 5274, 10, -4 }, { 2502, 10, -4 }, { 10071, 10, -4 }, { -2611, 10, -4 }, { 7158, 10, -4 }, { -1193, 10, -4 }, { -3478, 10, -4 }, { 15239, 10, -4 }, { -575, 10, -3 }, { 1097, 10, -4 }, { 1451, 10, -4 }, { 213, 10, -3 }, { 12719, 10, -4 }, { -13044, 10, -4 }, { -14871, 10, -4 }, { 16051, 10, -4 }, { 5241, 10, -4 }, { -8255, 10, -4 }, { 7477, 10, -4 }, { 2087, 10, -3 }, { -13245, 10, -4 }, { 1192, 10, -4 }, { -9777, 10, -4 }, { 23507, 10, -4 }, { 2052, 10, -4 }, { 18902, 10, -4 }, { -21975, 10, -4 }, { -11111, 10, -4 }, { -15734, 10, -4 }, { -15912, 10, -4 }, { -23028, 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 "000158F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 520884, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3568, 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 { "10498660 4 18335698329963912185", "105312 117 18261664884246471175", "10680689 15 18335706069985343403", "107951 10 18335422353242211615", "10912923 1 16370719348751641441", "11056379 131 18262237837147712579", "11796584 16 18411419484509891562", "12236239 1 17167579380106726112", "12390115 104 18267868286122983569", "12403259 415 18271525394043504560", "12555020 224 16702015375107788383", "12596602 18 14996286877613510537", "12616971 3 16443336564206600648", "13631057 29 15214162944929663889", "13668630 136 15339117939778920620", "13760787 5 16056882459095794456", "14211702 104 12751239233163626421", "14251752 14 18261392200688123522", "14386348 63 18130792273543406602", "14573314 32 18272652337516766317", "15183329 4 18201159845184332520", "15242439 84 18202001018882347553", "15961568 22 18043807800485696876", "17844677 252 18337113461632255169", "17857418 61 14620791587299621132", "17870717 6 18343309162763333023", "19784866 240 14476955679762383269", "200 152 16343986896765131123", "204376 136 14851605492129320904", "20645477 56 18335417946689414977", "20645477 70 17275103920737681334", "20681677 155 18187085048788288243", "20871999 31 18334293197385512243", "21065201 7 18409724092812659747", "21315764 119 18263372399597058918", "22061861 79 17632295665983095708", "221357 26 17703505506523379624", "2215653 11 17989484100262418333", "22289505 5 18201435870512695992", "22393880 68 18342454854723562970", "2297311 6 18411706508509807041", "23081809 10 17240478126473158970", "23402539 116 18113335327856390478", "23402655 69 18113616763766906464", "23557571 272 18411140259610149561", "23559900 14 18273210906698563088", "239999 70 18131635608427512682", "268830 7 14996276994571528589", "2871803 45 17988646264123114448", "29717793 49 16056883511648014624", "300161 21 18113330899317782027", "314194 84 16272215167577345206", "34797466 226 18341900739470169540", "3545911 37 18412263930697913113", "4015057 19 17203034288312617897", "4214541 1 18412544327548174721", "4990 188 18342459253244314786", "5281201 14 18272655683660384352", "542803 24 17095242514220432160", "543368 44 16878231964460241085", "59755656 520 16008753497958482946", "90127 26 18334578000671753489", "960060 61 17203885262719988968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1488, 10, -2 }, { 179, 10, -2 }, { 125, 10, -2 }, { 122, 10, -2 }, { 63, 10, -2 }, { 11, 10, -2 }, { -288, 10, -2 }, { 524, 10, -2 }, { -33, 10, -1 }, { 22, 10, -2 }, { 118, 10, -2 }, { -28, 10, -2 }, { 193, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 823425, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2102, 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, 28, 23, 32, 4, 20, 33, 18, 30, 3, 29, 19, 2, 24, 13, 27, 8, 11, 31, 17, 16, 34, 21, 9, 12, 6, 25, 35, 10, 7, 5, 14, 15, 22, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.43", "10 -0.14", "11 -0.06", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.14", "16 0.71", "17 0.08", "18 -0.15", "19 0.56", "2 -0.36", "20 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.36", "5 -0.57", "6 0.28", "8 0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 3 4 14 17 19 rings", "6 1 6 9 11 15 16 rings", "6 10 12 13 14 17 18 rings" } } }, count { heavy-atom 20, 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 } } }