PC-Compounds ::= { { id { id cid 18753025 }, 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, 67, 68, 69, 70, 71, 72, 73 }, element { cl, cl, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 29, 29, 30, 30, 31, 31, 32, 32, 32, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 42 }, aid2 { 20, 22, 12, 27, 37, 28, 33, 40, 12, 13, 16, 28, 32, 34, 41, 42, 11, 12, 14, 15, 13, 17, 18, 19, 20, 43, 44, 45, 21, 46, 47, 22, 48, 23, 49, 24, 50, 25, 27, 29, 23, 51, 26, 28, 26, 52, 53, 30, 31, 54, 33, 55, 33, 56, 35, 57, 58, 36, 59, 60, 38, 39, 61, 62, 63, 64, 65, 66, 41, 67, 42, 68, 69, 70, 71, 72, 73 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 15, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 6145, 10, -4 }, { 9249, 10, -4 }, { 15353, 10, -4 }, { 65163, 10, -4 }, { -462, 10, -2 }, { 81717, 10, -4 }, { 26789, 10, -4 }, { -50922, 10, -4 }, { -97485, 10, -4 }, { 5548, 10, -4 }, { 11869, 10, -4 }, { 16256, 10, -4 }, { 24249, 10, -4 }, { -7357, 10, -4 }, { 3712, 10, -4 }, { 38795, 10, -4 }, { 7056, 10, -4 }, { 32143, 10, -4 }, { -18948, 10, -4 }, { -7986, 10, -4 }, { 50284, 10, -4 }, { 14894, 10, -4 }, { 27335, 10, -4 }, { -3117, 10, -3 }, { -20207, 10, -4 }, { -31798, 10, -4 }, { 62944, 10, -4 }, { -43257, 10, -4 }, { 48187, 10, -4 }, { 73505, 10, -4 }, { 58747, 10, -4 }, { -63224, 10, -4 }, { 71407, 10, -4 }, { -47055, 10, -4 }, { -75195, 10, -4 }, { -38212, 10, -4 }, { 78403, 10, -4 }, { -79191, 10, -4 }, { -82332, 10, -4 }, { 94394, 10, -4 }, { -90303, 10, -4 }, { -93303, 10, -4 }, { 26, 10, -4 }, { -2628, 10, -4 }, { 13435, 10, -4 }, { 36847, 10, -4 }, { 40951, 10, -4 }, { -2571, 10, -4 }, { 41758, 10, -4 }, { -1924, 10, -3 }, { 33389, 10, -4 }, { -20865, 10, -4 }, { -41271, 10, -4 }, { 3851, 10, -3 }, { 83319, 10, -4 }, { 57065, 10, -4 }, { -62246, 10, -4 }, { -64507, 10, -4 }, { -41805, 10, -4 }, { -56026, 10, -4 }, { -43448, 10, -4 }, { -29031, 10, -4 }, { -35392, 10, -4 }, { 8137, 10, -3 }, { 85597, 10, -4 }, { 78319, 10, -4 }, { -73911, 10, -4 }, { -79583, 10, -4 }, { 101393, 10, -4 }, { 94084, 10, -4 }, { 98298, 10, -4 }, { -93836, 10, -4 }, { -99218, 10, -4 } }, y { { -2428, 10, -4 }, { -50308, 10, -4 }, { 23622, 10, -4 }, { -213, 10, -3 }, { 22714, 10, -4 }, { 13977, 10, -4 }, { 3153, 10, -4 }, { 234, 10, -4 }, { 4486, 10, -4 }, { 2508, 10, -4 }, { -1123, 10, -3 }, { 11507, 10, -4 }, { -10237, 10, -4 }, { 3474, 10, -4 }, { 6743, 10, -4 }, { 7528, 10, -4 }, { -23521, 10, -4 }, { -21362, 10, -4 }, { 6544, 10, -4 }, { 1387, 10, -4 }, { 9181, 10, -4 }, { -34849, 10, -4 }, { -33774, 10, -4 }, { 7529, 10, -4 }, { 237, 10, -3 }, { 5441, 10, -4 }, { 4263, 10, -4 }, { 10731, 10, -4 }, { 15703, 10, -4 }, { 5866, 10, -4 }, { 17307, 10, -4 }, { 263, 10, -3 }, { 12388, 10, -4 }, { -1378, 10, -3 }, { 3279, 10, -4 }, { -18334, 10, -4 }, { -6836, 10, -4 }, { 15439, 10, -4 }, { -828, 10, -3 }, { 8706, 10, -4 }, { 15507, 10, -4 }, { -7151, 10, -4 }, { 17026, 10, -4 }, { -108, 10, -4 }, { 668, 10, -3 }, { 1728, 10, -3 }, { 564, 10, -4 }, { -24257, 10, -4 }, { -20708, 10, -4 }, { 8334, 10, -4 }, { -42635, 10, -4 }, { 77, 10, -3 }, { 6179, 10, -4 }, { 19787, 10, -4 }, { 2081, 10, -4 }, { 22428, 10, -4 }, { 12153, 10, -4 }, { -506, 10, -3 }, { -1534, 10, -3 }, { -20026, 10, -4 }, { -17505, 10, -4 }, { -12489, 10, -4 }, { -28822, 10, -4 }, { -14527, 10, -4 }, { 1404, 10, -4 }, { -11644, 10, -4 }, { 24669, 10, -4 }, { -17928, 10, -4 }, { 10861, 10, -4 }, { -219, 10, -3 }, { 13718, 10, -4 }, { 24737, 10, -4 }, { -15864, 10, -4 } }, z { { 26772, 10, -4 }, { -9436, 10, -4 }, { 4637, 10, -4 }, { 19394, 10, -4 }, { -5094, 10, -4 }, { -22292, 10, -4 }, { 7187, 10, -4 }, { -9436, 10, -4 }, { 9015, 10, -4 }, { -3654, 10, -4 }, { -243, 10, -3 }, { 3181, 10, -4 }, { 3946, 10, -4 }, { 3846, 10, -4 }, { -18199, 10, -4 }, { 13911, 10, -4 }, { -6663, 10, -4 }, { 6311, 10, -4 }, { -3278, 10, -4 }, { 17623, 10, -4 }, { 4388, 10, -4 }, { -435, 10, -3 }, { 2085, 10, -4 }, { 3374, 10, -4 }, { 24277, 10, -4 }, { 17152, 10, -4 }, { 7569, 10, -4 }, { -4051, 10, -4 }, { -7763, 10, -4 }, { -14, 10, -2 }, { -16732, 10, -4 }, { -16849, 10, -4 }, { -13551, 10, -4 }, { -7953, 10, -4 }, { -7812, 10, -4 }, { -19378, 10, -4 }, { 2183, 10, -3 }, { -238, 10, -3 }, { -484, 10, -3 }, { -18407, 10, -4 }, { 5898, 10, -4 }, { 3549, 10, -4 }, { -19228, 10, -4 }, { -23961, 10, -4 }, { -23329, 10, -4 }, { 18546, 10, -4 }, { 22083, 10, -4 }, { -11628, 10, -4 }, { 11266, 10, -4 }, { -1396, 10, -3 }, { 3858, 10, -4 }, { 35009, 10, -4 }, { 22434, 10, -4 }, { -10486, 10, -4 }, { 1016, 10, -4 }, { -26166, 10, -4 }, { -22213, 10, -4 }, { -24562, 10, -4 }, { 1508, 10, -4 }, { -7492, 10, -4 }, { -2896, 10, -3 }, { -20183, 10, -4 }, { -18006, 10, -4 }, { 14616, 10, -4 }, { 22436, 10, -4 }, { 3167, 10, -3 }, { -4501, 10, -4 }, { -8952, 10, -4 }, { -26549, 10, -4 }, { -17315, 10, -4 }, { -9483, 10, -4 }, { 10375, 10, -4 }, { 6158, 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 "011E260100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1609877, 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 { 50836, 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 14129057036427517468", "10165383 225 18408887348138504244", "10674148 151 15913332390290715543", "11135926 11 18270665520701779447", "11991303 11 18335983189913429118", "12522641 33 18260547819077235107", "12539765 74 17676204641363701739", "12788726 201 16702304521566210635", "13617811 41 18412266125964875692", "13782708 43 12247384705572576324", "13811026 1 17894634738271609579", "14118638 360 18200594697067882129", "15064986 266 18341342085375107179", "15131766 46 17024882691908661412", "15773216 30 18269843030006896878", "15840311 113 14345798245031101526", "15849732 13 13623526844562570297", "18365409 1 18268710682989886415", "20105231 36 16702023097907347061", "20771845 171 18187088326386729846", "21792938 131 16343430479278022407", "21792961 116 16128662912322884329", "23569917 315 18272651230207501958", "23576562 1 18117565252537464996", "24771293 8 17095526171769010869", "249057 3 18202280338482197485", "335507 130 18408604791172685805", "3418910 222 18187652379983976565", "4093350 32 18333730183155060127", "4098825 35 18338514137173811673", "4112364 45 14418145044839615574", "439807 62 13542466458339214188", "45377200 153 15912751904629209423", "504579 68 18060706086895881305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82966, 10, -2 }, { 2783, 10, -2 }, { 306, 10, -2 }, { 207, 10, -2 }, { 2329, 10, -2 }, { 496, 10, -2 }, { 53, 10, -2 }, { -1275, 10, -2 }, { -584, 10, -2 }, { -181, 10, -2 }, { -103, 10, -2 }, { -239, 10, -2 }, { -29, 10, -2 }, { -233, 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 { 1803201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4571, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 74, 147, 40, 217, 23, 221, 28, 141, 214, 153, 205, 157, 69, 62, 29, 118, 163, 186, 145, 218, 212, 170, 101, 176, 210, 32, 60, 111, 80, 128, 162, 76, 169, 179, 142, 219, 190, 202, 131, 43, 123, 143, 83, 107, 108, 175, 126, 180, 139, 95, 204, 164, 174, 16, 198, 129, 27, 148, 171, 89, 112, 152, 55, 92, 90, 57, 125, 183, 86, 209, 85, 13, 192, 72, 134, 136, 216, 223, 200, 66, 181, 93, 38, 197, 144, 37, 151, 133, 77, 159, 165, 189, 99, 104, 84, 75, 79, 81, 88, 87, 109, 70, 135, 96, 201, 8, 196, 155, 78, 119, 156, 182, 215, 193, 63, 211, 18, 121, 41, 71, 73, 53, 150, 184, 26, 213, 10, 91, 124, 161, 187, 100, 17, 185, 194, 120, 5, 166, 12, 206, 146, 98, 140, 20, 130, 195, 45, 172, 222, 47, 160, 178, 49, 6, 122, 59, 103, 191, 158, 46, 207, 127, 106, 149, 113, 22, 177, 199, 34, 137, 39, 105, 48, 65, 154, 68, 203, 9, 102, 54, 58, 138, 132, 208, 167, 25, 115, 117, 220, 52, 42, 168, 21, 14, 36, 50, 173, 35, 7, 82, 51, 33, 188, 15, 31, 44, 61, 11, 4, 116, 94, 56, 64, 30, 24, 2, 114, 19, 97, 110, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.18", "10 0.35", "11 -0.14", "12 0.57", "13 0.12", "14 -0.14", "16 0.44", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 -0.14", "22 0.18", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.08", "28 0.54", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.44", "33 0.08", "34 0.3", "35 -0.14", "37 0.28", "38 -0.15", "39 -0.15", "4 -0.36", "40 0.28", "41 0.16", "42 0.16", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.36", "67 0.15", "68 0.15", "7 -0.48", "72 0.15", "73 0.15", "8 -0.66", "9 -0.62" } }, { 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 { 104, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "5 7 10 11 12 13 rings", "6 11 13 17 18 22 23 rings", "6 14 19 20 24 25 26 rings", "6 21 27 29 30 31 33 rings", "6 9 35 38 39 41 42 rings" } } }, count { heavy-atom 42, 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 1 } } }