PC-Compounds ::= { { id { id cid 16745487 }, 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 }, element { o, 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, 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, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 6, 12, 13, 19, 27, 13, 14, 15, 20, 19, 45, 46, 24, 27, 51, 10, 11, 13, 17, 11, 31, 32, 33, 34, 14, 16, 18, 35, 36, 16, 19, 37, 38, 39, 40, 41, 42, 20, 43, 44, 21, 22, 23, 24, 47, 25, 48, 26, 26, 49, 50, 28, 29, 30, 52, 53, 54, 55, 56 }, order { single, single, double, double, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 14, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 16, bottom 19, below 37, 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 }, conformers { { x { { -13702, 10, -4 }, { -60563, 10, -4 }, { -42858, 10, -4 }, { 6906, 10, -3 }, { -39342, 10, -4 }, { 85, 10, -4 }, { -47572, 10, -4 }, { 50224, 10, -4 }, { -44159, 10, -4 }, { -47001, 10, -4 }, { -33018, 10, -4 }, { -19086, 10, -4 }, { -48852, 10, -4 }, { -25337, 10, -4 }, { -42754, 10, -4 }, { -30914, 10, -4 }, { -44422, 10, -4 }, { -7367, 10, -4 }, { -44407, 10, -4 }, { 3609, 10, -4 }, { 17379, 10, -4 }, { 27301, 10, -4 }, { 20448, 10, -4 }, { 40292, 10, -4 }, { 33438, 10, -4 }, { 43361, 10, -4 }, { 63726, 10, -4 }, { 71802, 10, -4 }, { 68492, 10, -4 }, { 82139, 10, -4 }, { -49111, 10, -4 }, { -52218, 10, -4 }, { -29139, 10, -4 }, { -25758, 10, -4 }, { -203, 10, -2 }, { -25201, 10, -4 }, { -52173, 10, -4 }, { -32696, 10, -4 }, { -29171, 10, -4 }, { -40645, 10, -4 }, { -38391, 10, -4 }, { -54694, 10, -4 }, { -6311, 10, -4 }, { -7679, 10, -4 }, { -48855, 10, -4 }, { -48946, 10, -4 }, { 25022, 10, -4 }, { 13034, 10, -4 }, { 35823, 10, -4 }, { 5314, 10, -3 }, { 47068, 10, -4 }, { 66832, 10, -4 }, { 59466, 10, -4 }, { 76584, 10, -4 }, { 88355, 10, -4 }, { 84681, 10, -4 } }, y { { 13438, 10, -4 }, { -886, 10, -3 }, { 8813, 10, -4 }, { -4844, 10, -4 }, { -661, 10, -4 }, { 10256, 10, -4 }, { 30257, 10, -4 }, { -1576, 10, -4 }, { -24651, 10, -4 }, { -34928, 10, -4 }, { -29843, 10, -4 }, { 11341, 10, -4 }, { -10688, 10, -4 }, { -2612, 10, -4 }, { 13455, 10, -4 }, { 20761, 10, -4 }, { -29399, 10, -4 }, { 13619, 10, -4 }, { 17045, 10, -4 }, { 1022, 10, -3 }, { 7385, 10, -4 }, { 4243, 10, -4 }, { 7843, 10, -4 }, { 1562, 10, -4 }, { 5161, 10, -4 }, { 2021, 10, -4 }, { -4538, 10, -4 }, { -751, 10, -3 }, { -1329, 10, -4 }, { -15982, 10, -4 }, { -45118, 10, -4 }, { -31892, 10, -4 }, { -24042, 10, -4 }, { -36622, 10, -4 }, { -9527, 10, -4 }, { -6542, 10, -4 }, { 15416, 10, -4 }, { 21733, 10, -4 }, { 30747, 10, -4 }, { -39632, 10, -4 }, { -22986, 10, -4 }, { -29274, 10, -4 }, { 24132, 10, -4 }, { 7266, 10, -4 }, { 33874, 10, -4 }, { 36818, 10, -4 }, { 3851, 10, -4 }, { 10339, 10, -4 }, { 5543, 10, -4 }, { 9, 10, -3 }, { -1765, 10, -4 }, { 9435, 10, -4 }, { -5848, 10, -4 }, { -2627, 10, -4 }, { -1857, 10, -3 }, { -20634, 10, -4 } }, z { { -8308, 10, -4 }, { -2727, 10, -4 }, { -22492, 10, -4 }, { 8351, 10, -4 }, { 1809, 10, -4 }, { -7882, 10, -4 }, { -15613, 10, -4 }, { -5117, 10, -4 }, { 2989, 10, -4 }, { -7572, 10, -4 }, { -5618, 10, -4 }, { 4828, 10, -4 }, { 467, 10, -4 }, { 5602, 10, -4 }, { 959, 10, -4 }, { 7252, 10, -4 }, { 1716, 10, -3 }, { 14094, 10, -4 }, { -13505, 10, -4 }, { 458, 10, -3 }, { 9142, 10, -4 }, { -145, 10, -4 }, { 22741, 10, -4 }, { 4168, 10, -4 }, { 27055, 10, -4 }, { 17767, 10, -4 }, { -2713, 10, -4 }, { -15105, 10, -4 }, { -28358, 10, -4 }, { -13808, 10, -4 }, { -4549, 10, -4 }, { -16575, 10, -4 }, { -13916, 10, -4 }, { -1281, 10, -4 }, { -1124, 10, -4 }, { 15807, 10, -4 }, { 6202, 10, -4 }, { 18037, 10, -4 }, { 3132, 10, -4 }, { 18223, 10, -4 }, { 23647, 10, -4 }, { 20968, 10, -4 }, { 16969, 10, -4 }, { 22962, 10, -4 }, { -25006, 10, -4 }, { -7991, 10, -4 }, { -10773, 10, -4 }, { 30265, 10, -4 }, { 37645, 10, -4 }, { 21933, 10, -4 }, { -14782, 10, -4 }, { -27229, 10, -4 }, { -32588, 10, -4 }, { -35627, 10, -4 }, { -22322, 10, -4 }, { -4341, 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 "00FF840F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953832, 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 { 45697, 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 8502366729190988494", "11315621 246 18114183063900716495", "11393246 34 17917990620304265207", "11524674 6 17489585680223397295", "11545043 162 18273212014879071416", "117089 54 17829057850784937659", "11796584 16 18341889654655204050", "12082328 90 16877951516191639226", "12342043 65 17986671678515520155", "12643181 29 18271804580277692030", "12655364 131 14836136420494610677", "13073987 5 9799695900304010820", "13257819 101 12540690444736045298", "13673619 4 17917438627028349336", "13690498 29 18187086182686099349", "13757389 114 18188206490841630413", "13782708 43 17917712418282264886", "13911987 19 15213016067943597867", "14202776 33 17458058227583408213", "14849402 71 13613936960697660634", "14950920 106 16199594726470506667", "15064981 113 17828174646404185877", "15183329 4 15936411143932042196", "15230672 131 18264767658383683506", "15352257 5 18271813397930265318", "15510800 12 18130787923243287279", "16993427 108 13037464143752170013", "17627616 140 18336541612470563427", "18643901 69 18410296934830104895", "18927931 339 18202283610988255645", "20281389 69 10737282459536893986", "21033650 10 18114467768808891601", "21130935 74 14333118660113355804", "21307412 95 18268700771133651943", "21623969 137 16988570091650165838", "21682296 61 16917349216833113048", "21781055 127 18270134405357711481", "220451 1 18113898221748676488", "22288116 15 17749683964683129378", "22393880 68 18187918499676344720", "2260408 40 12391245881288763028", "2303208 19 18060702810241750306", "23081809 10 17022896831615807416", "23522609 53 17314237661627666356", "23559900 14 18272643554514712672", "24771293 8 17313387881511587836", "25122255 55 18202004360377654730", "25269216 80 17895769485774619738", "2838139 119 15647052647433580524", "328310 630 15068633664578145012", "3663271 9 12391506469775787606", "397830 11 18129930308726584656", "4073 2 18059859441736501200", "4107672 100 18333735684686439484", "4169191 19 14056730049951967806", "445580 160 18343304768700877870", "484985 159 18059583490341330787", "497634 4 15357696388707824441", "504579 68 17603863425118291510", "5104073 3 13973670785088846386", "5265222 85 18261679262989894967", "57307002 103 17630882901680743912", "58902169 19 17603591807687728254", "636775 8 17632032875454079134", "8863177 126 17846216704756299714", "9980921 177 8501562969196241332", "999808 66 17632584842506171950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57398, 10, -2 }, { 2012, 10, -2 }, { 295, 10, -2 }, { 22, 10, -1 }, { 3348, 10, -2 }, { 217, 10, -2 }, { 11, 10, -2 }, { 112, 10, -1 }, { 898, 10, -2 }, { -658, 10, -2 }, { 26, 10, -2 }, { 21, 10, -1 }, { -47, 10, -2 }, { 365, 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 { 1235917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3179, 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 { 2, 139, 49, 192, 187, 177, 123, 156, 161, 10, 63, 12, 29, 175, 168, 141, 86, 170, 82, 196, 46, 117, 189, 79, 153, 91, 143, 152, 154, 30, 98, 76, 88, 181, 163, 142, 5, 62, 113, 83, 180, 44, 149, 69, 93, 162, 116, 78, 22, 169, 102, 167, 178, 174, 120, 70, 185, 20, 65, 54, 165, 35, 166, 158, 190, 60, 28, 131, 85, 99, 38, 119, 191, 89, 159, 135, 101, 173, 115, 107, 68, 134, 45, 172, 74, 47, 118, 40, 25, 90, 84, 59, 132, 6, 75, 155, 129, 42, 19, 94, 188, 194, 8, 184, 95, 127, 147, 160, 21, 55, 140, 31, 71, 144, 164, 183, 150, 100, 148, 157, 106, 39, 14, 110, 182, 1, 41, 146, 130, 64, 13, 109, 96, 124, 137, 125, 32, 176, 37, 122, 80, 61, 43, 33, 50, 67, 34, 151, 112, 27, 128, 17, 145, 26, 53, 52, 97, 104, 7, 126, 171, 51, 3, 105, 72, 114, 24, 92, 111, 48, 103, 186, 58, 179, 56, 87, 136, 193, 77, 15, 57, 108, 81, 4, 195, 66, 11, 138, 16, 73, 18, 23, 133, 121, 9, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.22", "10 -0.2", "11 -0.2", "12 0.28", "13 0.63", "14 0.3", "15 0.36", "17 0.09", "18 0.06", "19 0.57", "2 -0.57", "20 0.3", "21 0.09", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 0.62", "28 -0.12", "29 0.14", "3 -0.57", "30 -0.3", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "4 -0.57", "45 0.37", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.37", "55 0.15", "56 0.15", "6 -0.51", "7 -0.8", "8 -0.55", "9 -0.09" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 6 12 18 20 rings", "5 5 12 14 15 16 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }