PC-Compounds ::= { { id { id cid 70173003 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 12, 12, 14, 9, 38, 10, 41, 13, 56, 20, 8, 20, 35, 9, 12, 28, 10, 29, 11, 30, 13, 31, 32, 33, 34, 15, 36, 37, 16, 39, 40, 17, 42, 43, 18, 44, 45, 19, 46, 47, 21, 48, 49, 25, 22, 50, 51, 23, 52, 53, 24, 54, 55, 26, 57, 58, 59, 60, 61, 27, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 2, below 32, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -35439, 10, -4 }, { -21619, 10, -4 }, { -40647, 10, -4 }, { -26145, 10, -4 }, { -24364, 10, -4 }, { -6124, 10, -3 }, { -55134, 10, -4 }, { -40793, 10, -4 }, { -34074, 10, -4 }, { -34131, 10, -4 }, { -2846, 10, -3 }, { -34884, 10, -4 }, { -2969, 10, -3 }, { -1738, 10, -3 }, { -3201, 10, -4 }, { 6798, 10, -4 }, { 20898, 10, -4 }, { 31369, 10, -4 }, { 45504, 10, -4 }, { -64102, 10, -4 }, { 56008, 10, -4 }, { 70229, 10, -4 }, { 80363, 10, -4 }, { 9472, 10, -3 }, { -78353, 10, -4 }, { 104914, 10, -4 }, { 118852, 10, -4 }, { -39039, 10, -4 }, { -23702, 10, -4 }, { -44294, 10, -4 }, { -17821, 10, -4 }, { -4105, 10, -3 }, { -40194, 10, -4 }, { -242, 10, -2 }, { -58697, 10, -4 }, { -17704, 10, -4 }, { -24067, 10, -4 }, { -40423, 10, -4 }, { -3118, 10, -4 }, { -134, 10, -4 }, { -17003, 10, -4 }, { 3752, 10, -4 }, { 6865, 10, -4 }, { 20788, 10, -4 }, { 23895, 10, -4 }, { 28479, 10, -4 }, { 31393, 10, -4 }, { 48391, 10, -4 }, { 45502, 10, -4 }, { 52727, 10, -4 }, { 56278, 10, -4 }, { 70118, 10, -4 }, { 73467, 10, -4 }, { 77412, 10, -4 }, { 80066, 10, -4 }, { -25275, 10, -4 }, { 95027, 10, -4 }, { 97582, 10, -4 }, { -80286, 10, -4 }, { -85151, 10, -4 }, { -80189, 10, -4 }, { 105098, 10, -4 }, { 101952, 10, -4 }, { 11904, 10, -3 }, { 125998, 10, -4 }, { 122225, 10, -4 } }, y { { 3962, 10, -4 }, { -11643, 10, -4 }, { 14723, 10, -4 }, { 31993, 10, -4 }, { 20102, 10, -4 }, { -22845, 10, -4 }, { -931, 10, -4 }, { -2578, 10, -4 }, { 10214, 10, -4 }, { 21173, 10, -4 }, { 15747, 10, -4 }, { -6798, 10, -4 }, { 25873, 10, -4 }, { -19728, 10, -4 }, { -24745, 10, -4 }, { -13258, 10, -4 }, { -1856, 10, -3 }, { -7478, 10, -4 }, { -12802, 10, -4 }, { -11266, 10, -4 }, { -1728, 10, -4 }, { -6353, 10, -4 }, { 5101, 10, -4 }, { 363, 10, -4 }, { -689, 10, -3 }, { 11754, 10, -4 }, { 6599, 10, -4 }, { -10519, 10, -4 }, { 8041, 10, -4 }, { 25031, 10, -4 }, { 1325, 10, -3 }, { -149, 10, -2 }, { 28303, 10, -4 }, { 3507, 10, -3 }, { 8078, 10, -4 }, { -13929, 10, -4 }, { -28354, 10, -4 }, { 744, 10, -3 }, { -30836, 10, -4 }, { -31192, 10, -4 }, { 2881, 10, -3 }, { -677, 10, -3 }, { -7093, 10, -4 }, { -24647, 10, -4 }, { -25202, 10, -4 }, { -907, 10, -4 }, { -1306, 10, -4 }, { -19455, 10, -4 }, { -18876, 10, -4 }, { 5282, 10, -4 }, { 398, 10, -3 }, { -11664, 10, -4 }, { -13588, 10, -4 }, { 12079, 10, -4 }, { 10708, 10, -4 }, { 26692, 10, -4 }, { -5122, 10, -4 }, { -6751, 10, -4 }, { 2451, 10, -4 }, { -14565, 10, -4 }, { -5421, 10, -4 }, { 16913, 10, -4 }, { 19116, 10, -4 }, { 1694, 10, -4 }, { 14886, 10, -4 }, { -601, 10, -4 } }, z { { 13522, 10, -4 }, { 2182, 10, -4 }, { -26284, 10, -4 }, { -8524, 10, -4 }, { 32519, 10, -4 }, { -13136, 10, -4 }, { -8209, 10, -4 }, { -9375, 10, -4 }, { -14467, 10, -4 }, { -3794, 10, -4 }, { 9388, 10, -4 }, { 4109, 10, -4 }, { 2074, 10, -3 }, { 13062, 10, -4 }, { 10604, 10, -4 }, { 891, 10, -3 }, { 6191, 10, -4 }, { 4684, 10, -4 }, { 2215, 10, -4 }, { -10204, 10, -4 }, { 834, 10, -4 }, { -2533, 10, -4 }, { -3188, 10, -4 }, { -5686, 10, -4 }, { -8125, 10, -4 }, { -6091, 10, -4 }, { -9345, 10, -4 }, { -1675, 10, -3 }, { -17329, 10, -4 }, { -2418, 10, -4 }, { 8298, 10, -4 }, { 8209, 10, -4 }, { 22666, 10, -4 }, { 18503, 10, -4 }, { -516, 10, -3 }, { 2236, 10, -3 }, { 14086, 10, -4 }, { -32723, 10, -4 }, { 1481, 10, -4 }, { 1892, 10, -3 }, { -9454, 10, -4 }, { 613, 10, -4 }, { 17979, 10, -4 }, { -2936, 10, -4 }, { 14392, 10, -4 }, { -3611, 10, -4 }, { 13753, 10, -4 }, { 10442, 10, -4 }, { -6918, 10, -4 }, { -6948, 10, -4 }, { 10204, 10, -4 }, { -12128, 10, -4 }, { 5051, 10, -4 }, { -11119, 10, -4 }, { 6236, 10, -4 }, { 3961, 10, -3 }, { -15184, 10, -4 }, { 2161, 10, -4 }, { -13478, 10, -4 }, { -11929, 10, -4 }, { 2553, 10, -4 }, { 3577, 10, -4 }, { -13652, 10, -4 }, { -19129, 10, -4 }, { -9563, 10, -4 }, { -182, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EC14B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 330483, 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 { 6095, 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 { "10429389 143 16153974778269917775", "10670039 82 18341895178035900936", "11607047 191 11599466714909720351", "12082328 90 17346602946184695366", "13941219 33 10519987071271042995", "14118638 360 18342739581512808242", "15183329 4 18408885119119133922", "15264996 163 18129667391835010417", "15461852 350 18341330080725945142", "16994733 274 16371838545227424173", "1754908 1 11891335405460690556", "21057603 95 18334023779016030973", "21150785 3 18202562891437657830", "21403212 168 10015589428761855383", "3711267 37 17095819802262357132", "4169191 19 18409170979399982402", "437795 83 18273219677892297408", "54039377 194 14261350288524443030", "57676310 167 11095624273183094523", "9953998 17 11169911702191562754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51545, 10, -2 }, { 3163, 10, -2 }, { 273, 10, -2 }, { 188, 10, -2 }, { 11188, 10, -2 }, { 91, 10, -2 }, { 82, 10, -2 }, { 659, 10, -2 }, { -1631, 10, -2 }, { -372, 10, -2 }, { 73, 10, -2 }, { -364, 10, -2 }, { 117, 10, -2 }, { -191, 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 { 988828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 62, 55, 54, 13, 108, 40, 29, 80, 25, 2, 57, 102, 36, 104, 103, 60, 50, 77, 5, 72, 63, 38, 86, 3, 89, 58, 71, 85, 44, 101, 20, 93, 19, 69, 91, 76, 74, 45, 68, 42, 9, 12, 107, 98, 95, 41, 96, 35, 70, 56, 47, 39, 67, 82, 110, 32, 46, 6, 100, 26, 52, 65, 79, 34, 111, 105, 27, 78, 15, 87, 64, 8, 11, 30, 81, 90, 99, 33, 73, 43, 97, 51, 75, 7, 31, 109, 59, 49, 66, 23, 83, 28, 61, 94, 106, 48, 84, 92, 22, 21, 14, 24, 10, 16, 88, 37, 53, 4, 17, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.28", "2 -0.56", "20 0.57", "25 0.06", "3 -0.68", "35 0.37", "38 0.4", "4 -0.68", "41 0.4", "5 -0.68", "56 0.4", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 162, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }