PC-Compounds ::= { { id { id cid 69401700 }, 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 }, element { f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 31, 35, 15, 27, 16, 28, 21, 59, 24, 30, 22, 12, 17, 41, 18, 19, 22, 17, 18, 17, 25, 13, 14, 36, 15, 37, 38, 16, 39, 40, 42, 43, 44, 45, 20, 21, 46, 47, 23, 25, 26, 48, 24, 24, 49, 50, 51, 52, 53, 29, 54, 55, 56, 57, 58, 60, 61, 62, 31, 32, 33, 34, 63, 35, 64, 35, 65 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 13, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 21, above 5, top 26, bottom 19, below 48, 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 }, conformers { { x { { -58431, 10, -4 }, { -76735, 10, -4 }, { 72358, 10, -4 }, { 38646, 10, -4 }, { -6732, 10, -4 }, { -41351, 10, -4 }, { -25838, 10, -4 }, { 31532, 10, -4 }, { -6529, 10, -4 }, { 12929, 10, -4 }, { 11519, 10, -4 }, { 4003, 10, -3 }, { 54712, 10, -4 }, { 37854, 10, -4 }, { 58732, 10, -4 }, { 41145, 10, -4 }, { 18073, 10, -4 }, { -266, 10, -4 }, { 1852, 10, -4 }, { -8015, 10, -4 }, { 452, 10, -3 }, { -20068, 10, -4 }, { -22136, 10, -4 }, { -27939, 10, -4 }, { -1564, 10, -4 }, { 16891, 10, -4 }, { 76732, 10, -4 }, { 41588, 10, -4 }, { 9126, 10, -3 }, { -50147, 10, -4 }, { -58753, 10, -4 }, { -50526, 10, -4 }, { -67732, 10, -4 }, { -59504, 10, -4 }, { -68108, 10, -4 }, { 37609, 10, -4 }, { 6131, 10, -3 }, { 5694, 10, -3 }, { 43928, 10, -4 }, { 27484, 10, -4 }, { 35367, 10, -4 }, { 52481, 10, -4 }, { 57467, 10, -4 }, { 34986, 10, -4 }, { 51694, 10, -4 }, { 11169, 10, -4 }, { -3113, 10, -4 }, { 5775, 10, -4 }, { -277, 10, -2 }, { -6839, 10, -4 }, { 18593, 10, -4 }, { 25816, 10, -4 }, { 15618, 10, -4 }, { 75672, 10, -4 }, { 70662, 10, -4 }, { 39486, 10, -4 }, { 35288, 10, -4 }, { 5216, 10, -3 }, { -4897, 10, -4 }, { 92518, 10, -4 }, { 97459, 10, -4 }, { 94961, 10, -4 }, { -43962, 10, -4 }, { -74429, 10, -4 }, { -59815, 10, -4 } }, y { { 27885, 10, -4 }, { -997, 10, -3 }, { 16917, 10, -4 }, { -37293, 10, -4 }, { -29331, 10, -4 }, { 11688, 10, -4 }, { -1467, 10, -4 }, { 4272, 10, -4 }, { 41, 10, -4 }, { 2133, 10, -4 }, { 13172, 10, -4 }, { -2638, 10, -4 }, { 94, 10, -3 }, { -17816, 10, -4 }, { 14405, 10, -4 }, { -23319, 10, -4 }, { 6635, 10, -4 }, { 4476, 10, -4 }, { -6962, 10, -4 }, { 11143, 10, -4 }, { -21343, 10, -4 }, { 2181, 10, -4 }, { 13574, 10, -4 }, { 941, 10, -3 }, { 1528, 10, -3 }, { -26941, 10, -4 }, { 29367, 10, -4 }, { -42775, 10, -4 }, { 3146, 10, -3 }, { 6312, 10, -4 }, { 14617, 10, -4 }, { -7494, 10, -4 }, { 9117, 10, -4 }, { -12993, 10, -4 }, { -4687, 10, -4 }, { 332, 10, -4 }, { -6675, 10, -4 }, { 979, 10, -4 }, { -23088, 10, -4 }, { -20447, 10, -4 }, { 7241, 10, -4 }, { 22385, 10, -4 }, { 14238, 10, -4 }, { -18418, 10, -4 }, { -21594, 10, -4 }, { -1288, 10, -4 }, { -686, 10, -3 }, { -22205, 10, -4 }, { 18926, 10, -4 }, { 20565, 10, -4 }, { -3733, 10, -3 }, { -2111, 10, -3 }, { -27006, 10, -4 }, { 29351, 10, -4 }, { 37491, 10, -4 }, { -53499, 10, -4 }, { -38194, 10, -4 }, { -41359, 10, -4 }, { -38446, 10, -4 }, { 31384, 10, -4 }, { 23356, 10, -4 }, { 40978, 10, -4 }, { -14116, 10, -4 }, { 15582, 10, -4 }, { -23742, 10, -4 } }, z { { 2974, 10, -4 }, { 24708, 10, -4 }, { 1422, 10, -4 }, { 17039, 10, -4 }, { -25795, 10, -4 }, { -11326, 10, -4 }, { -29733, 10, -4 }, { 1097, 10, -3 }, { -16819, 10, -4 }, { -2746, 10, -4 }, { 18595, 10, -4 }, { 148, 10, -3 }, { 4188, 10, -4 }, { 2787, 10, -4 }, { -1752, 10, -4 }, { 16647, 10, -4 }, { 886, 10, -3 }, { -4768, 10, -4 }, { -26502, 10, -4 }, { 4614, 10, -4 }, { -2219, 10, -3 }, { -1948, 10, -3 }, { 2286, 10, -4 }, { -9031, 10, -4 }, { 16159, 10, -4 }, { -29077, 10, -4 }, { -3852, 10, -4 }, { 2982, 10, -3 }, { -15, 10, -3 }, { -2369, 10, -4 }, { 4812, 10, -4 }, { -403, 10, -4 }, { 1396, 10, -3 }, { 8746, 10, -4 }, { 15928, 10, -4 }, { -8807, 10, -4 }, { -182, 10, -4 }, { 14938, 10, -4 }, { -4685, 10, -4 }, { 401, 10, -4 }, { 19871, 10, -4 }, { 242, 10, -3 }, { -12641, 10, -4 }, { 24271, 10, -4 }, { 19039, 10, -4 }, { -27663, 10, -4 }, { -36279, 10, -4 }, { -11352, 10, -4 }, { 9911, 10, -4 }, { 24043, 10, -4 }, { -26052, 10, -4 }, { -26618, 10, -4 }, { -39959, 10, -4 }, { -14758, 10, -4 }, { 3, 10, -2 }, { 29528, 10, -4 }, { 37506, 10, -4 }, { 32266, 10, -4 }, { -22948, 10, -4 }, { 10727, 10, -4 }, { -4126, 10, -4 }, { -4064, 10, -4 }, { -5986, 10, -4 }, { 19552, 10, -4 }, { 10265, 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 "0422FC6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 904345, 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 { 55857, 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 { "10369192 42 18272371996454146701", "10674148 151 15626230126470955680", "10930396 42 13263231298731941164", "11763715 3 17243312521399923060", "12422481 6 17559380375888136679", "12788726 201 17417812812262330632", "13140716 1 15612948304832213997", "13726171 33 17844523512994907112", "13782708 43 17096360623268064874", "14068700 675 14634867574398496415", "14790565 3 17631723988672297133", "15183329 4 11815906638575619581", "15297060 5 17346881182824656470", "15392192 104 17703796933756661255", "15685185 35 18193278727370896388", "19319366 153 18409438190632014978", "20505436 4 18341609352716385078", "20775438 99 15430906287315550338", "21641784 216 12829773943179871871", "24771293 8 14996288015589297692", "25019877 29 16950280724072597650", "2838139 119 11455892460378225027", "3178227 256 17775293780447195417", "4280585 95 12973601157998305109", "4340502 62 18187364324968700434", "5265222 85 17846213427585742924", "6669772 16 15288209564218929527", "7226269 152 14908181958707096257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65647, 10, -2 }, { 2075, 10, -2 }, { 369, 10, -2 }, { 279, 10, -2 }, { 703, 10, -2 }, { 309, 10, -2 }, { 122, 10, -2 }, { -1372, 10, -2 }, { -1043, 10, -2 }, { 791, 10, -2 }, { -137, 10, -2 }, { -77, 10, -2 }, { 301, 10, -2 }, { -209, 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 { 1373501, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3727, 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, 31, 211, 149, 187, 67, 98, 154, 189, 8, 142, 198, 68, 212, 158, 184, 55, 109, 129, 191, 94, 66, 110, 185, 226, 141, 171, 128, 4, 165, 39, 195, 219, 204, 164, 218, 151, 90, 222, 166, 215, 78, 35, 139, 57, 220, 175, 118, 72, 130, 217, 11, 178, 208, 186, 192, 134, 174, 210, 99, 44, 144, 121, 87, 92, 194, 21, 167, 162, 135, 188, 132, 103, 170, 156, 88, 143, 105, 115, 181, 13, 176, 206, 203, 125, 50, 168, 27, 86, 64, 85, 91, 193, 145, 190, 223, 136, 202, 180, 107, 96, 157, 10, 228, 200, 221, 124, 196, 197, 153, 127, 75, 97, 18, 119, 199, 120, 117, 14, 216, 104, 62, 207, 177, 126, 17, 7, 100, 183, 140, 40, 225, 84, 131, 155, 123, 26, 42, 160, 51, 138, 34, 47, 112, 172, 5, 113, 146, 179, 93, 133, 69, 30, 159, 20, 213, 182, 58, 227, 12, 111, 54, 74, 214, 70, 38, 81, 61, 28, 46, 101, 19, 29, 37, 33, 2, 106, 147, 43, 56, 79, 148, 71, 82, 152, 161, 76, 45, 25, 173, 102, 122, 89, 15, 80, 205, 63, 150, 52, 73, 209, 16, 60, 163, 116, 114, 53, 59, 24, 48, 169, 36, 201, 83, 22, 224, 23, 65, 32, 137, 49, 77, 6, 3, 95, 9, 108, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 -0.62", "11 -0.62", "12 0.37", "15 0.28", "16 0.28", "17 0.72", "18 0.43", "19 0.3", "2 -0.19", "20 0.03", "21 0.28", "22 0.62", "23 -0.18", "24 0.09", "25 0.16", "27 0.28", "28 0.28", "3 -0.56", "30 0.08", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "4 -0.56", "41 0.4", "49 0.15", "5 -0.68", "50 0.15", "59 0.4", "6 -0.16", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "8 -0.87", "9 -0.48" } }, { 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 { 13, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 8 10 11 17 cation", "6 10 11 17 18 20 25 rings", "6 30 31 32 33 34 35 rings", "6 9 18 20 22 23 24 rings" } } }, count { heavy-atom 35, 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 5 } } }