PC-Compounds ::= { { id { id cid 59263584 }, 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 }, element { o, o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22 }, aid2 { 6, 32, 9, 33, 12, 16, 12, 17, 48, 7, 9, 23, 8, 24, 25, 10, 26, 27, 11, 28, 12, 29, 30, 13, 31, 14, 34, 15, 35, 18, 36, 37, 38, 39, 19, 21, 40, 20, 41, 22, 42, 22, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 6, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 19, bottom 21, below 40, parity clockwise, type tetrahedral }, planar { left 11, ltop 9, lbottom 31, right 13, rtop 34, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 35, right 15, rtop 36, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 41, right 20, rtop 22, rbottom 43, parity same, type planar }, planar { left 19, ltop 17, lbottom 42, right 22, rtop 47, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 50745, 10, -4 }, { 37164, 10, -4 }, { 9221, 10, -4 }, { 23476, 10, -4 }, { -50519, 10, -4 }, { 44644, 10, -4 }, { 40912, 10, -4 }, { 34766, 10, -4 }, { 32516, 10, -4 }, { 31066, 10, -4 }, { 21509, 10, -4 }, { 21052, 10, -4 }, { 8763, 10, -4 }, { -1261, 10, -4 }, { -13997, 10, -4 }, { -1152, 10, -4 }, { -60347, 10, -4 }, { -24025, 10, -4 }, { -54441, 10, -4 }, { -36759, 10, -4 }, { -71635, 10, -4 }, { -41697, 10, -4 }, { 52095, 10, -4 }, { 49967, 10, -4 }, { 34202, 10, -4 }, { 41856, 10, -4 }, { 25747, 10, -4 }, { 28492, 10, -4 }, { 26921, 10, -4 }, { 40044, 10, -4 }, { 24429, 10, -4 }, { 58435, 10, -4 }, { 29444, 10, -4 }, { 5708, 10, -4 }, { 1917, 10, -4 }, { -16559, 10, -4 }, { -3173, 10, -4 }, { 166, 10, -3 }, { -10228, 10, -4 }, { -64227, 10, -4 }, { -21026, 10, -4 }, { -61396, 10, -4 }, { -43742, 10, -4 }, { -67914, 10, -4 }, { -76027, 10, -4 }, { -79569, 10, -4 }, { -35051, 10, -4 }, { -54847, 10, -4 } }, y { { 16362, 10, -4 }, { 3044, 10, -3 }, { -22713, 10, -4 }, { -32908, 10, -4 }, { -8637, 10, -4 }, { 9354, 10, -4 }, { -4964, 10, -4 }, { -13402, 10, -4 }, { 17578, 10, -4 }, { -27696, 10, -4 }, { 1889, 10, -3 }, { -28192, 10, -4 }, { 14946, 10, -4 }, { 166, 10, -2 }, { 12657, 10, -4 }, { -22606, 10, -4 }, { -6488, 10, -4 }, { 14296, 10, -4 }, { 135, 10, -4 }, { 10352, 10, -4 }, { 1919, 10, -4 }, { 4079, 10, -4 }, { 903, 10, -3 }, { -9989, 10, -4 }, { -4649, 10, -4 }, { -13825, 10, -4 }, { -8504, 10, -4 }, { 12925, 10, -4 }, { -33136, 10, -4 }, { -33127, 10, -4 }, { 23658, 10, -4 }, { 1116, 10, -3 }, { 3556, 10, -3 }, { 10245, 10, -4 }, { 21268, 10, -4 }, { 8071, 10, -4 }, { -32765, 10, -4 }, { -16112, 10, -4 }, { -1868, 10, -3 }, { -16299, 10, -4 }, { 1894, 10, -3 }, { 164, 10, -3 }, { 11906, 10, -4 }, { 11613, 10, -4 }, { -3085, 10, -4 }, { 3678, 10, -4 }, { 2392, 10, -4 }, { -13219, 10, -4 } }, z { { 6001, 10, -4 }, { -13777, 10, -4 }, { -723, 10, -4 }, { 14303, 10, -4 }, { -19104, 10, -4 }, { -4812, 10, -4 }, { -653, 10, -4 }, { -11937, 10, -4 }, { -9643, 10, -4 }, { -8014, 10, -4 }, { 618, 10, -4 }, { 3268, 10, -4 }, { -878, 10, -4 }, { 9425, 10, -4 }, { 7925, 10, -4 }, { 9135, 10, -4 }, { -9026, 10, -4 }, { 18227, 10, -4 }, { 3152, 10, -4 }, { 16722, 10, -4 }, { -14864, 10, -4 }, { 4654, 10, -4 }, { -12856, 10, -4 }, { 2996, 10, -4 }, { 8015, 10, -4 }, { -20295, 10, -4 }, { -15749, 10, -4 }, { -18709, 10, -4 }, { -16575, 10, -4 }, { -484, 10, -3 }, { 9967, 10, -4 }, { 8892, 10, -4 }, { -16743, 10, -4 }, { -10189, 10, -4 }, { 18722, 10, -4 }, { -1546, 10, -4 }, { 12666, 10, -4 }, { 17476, 10, -4 }, { 4479, 10, -4 }, { -6063, 10, -4 }, { 27583, 10, -4 }, { 114, 10, -2 }, { 24902, 10, -4 }, { -18379, 10, -4 }, { -23564, 10, -4 }, { -7528, 10, -4 }, { -3706, 10, -4 }, { -26509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03884A6000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 300476, 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 { 35532, 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 { "11135609 187 18267582588365356129", "12596602 18 17275108323000428408", "13422730 153 18412820283317778551", "14251740 57 17632021832169923318", "15119646 104 18342459210579582361", "15537594 2 18060144275831311083", "17134984 74 18337665417097282287", "17138139 8 17987509489016369031", "17857418 61 17988926673948286285", "20028762 73 18130228138723052134", "20511986 3 18202557359329785421", "20621476 78 18342454825038307633", "20645477 70 18187378635330557368", "21054139 6 18271526489249848996", "21315763 178 18201729439864104865", "22224240 67 18271804653767136960", "23596394 208 18040716922690150385", "25147074 1 18130515120285186097", "4098825 35 18334572405511151237", "5283384 97 18412263904743486423", "5312544 6 18411708698537056484", "59682541 52 18261658300230463333" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 1449, 10, -2 }, { 357, 10, -2 }, { 16, 10, -1 }, { 2288, 10, -2 }, { 189, 10, -2 }, { -5, 10, -2 }, { -33, 10, -2 }, { -68, 10, -1 }, { -547, 10, -2 }, { 35, 10, -2 }, { 156, 10, -2 }, { -5, 10, -2 }, { -207, 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 { 814885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2568, 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, 116, 16, 75, 128, 54, 13, 63, 118, 35, 34, 25, 47, 66, 82, 109, 72, 62, 106, 48, 68, 6, 96, 71, 3, 103, 98, 28, 78, 55, 56, 43, 86, 58, 59, 77, 39, 24, 37, 57, 22, 127, 130, 117, 21, 73, 15, 129, 84, 87, 17, 114, 61, 104, 93, 120, 10, 60, 20, 26, 107, 108, 101, 64, 51, 27, 110, 131, 94, 7, 113, 41, 126, 89, 70, 40, 76, 49, 65, 67, 69, 97, 42, 115, 31, 29, 100, 80, 90, 53, 95, 44, 132, 30, 79, 46, 12, 125, 38, 121, 9, 92, 36, 5, 52, 99, 2, 119, 81, 122, 88, 33, 102, 32, 112, 8, 91, 45, 19, 111, 105, 124, 14, 4, 85, 18, 50, 11, 83, 123, 23, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "10 0.06", "11 -0.29", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "17 0.42", "18 -0.15", "19 -0.29", "2 -0.68", "20 -0.15", "22 -0.15", "3 -0.43", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.4", "5 -0.68", "6 0.28", "9 0.42" } }, { 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 { 11, 10, 0 } }, { 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }