PC-Compounds ::= { { id { id cid 25185400 }, 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 }, element { cl, s, n, 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, 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, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 10, 16, 20, 4, 8, 9, 14, 12, 15, 35, 9, 16, 12, 16, 10, 31, 32, 11, 13, 33, 12, 14, 17, 18, 34, 19, 36, 37, 21, 38, 22, 39, 25, 26, 23, 40, 41, 24, 42, 24, 43, 29, 44, 45, 46, 27, 47, 28, 48, 30, 49, 30, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 10, above 1, top 8, bottom 13, below 33, 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 }, conformers { { x { { -34571, 10, -4 }, { 5215, 10, -4 }, { -18251, 10, -4 }, { -14675, 10, -4 }, { 27903, 10, -4 }, { -8156, 10, -4 }, { 16154, 10, -4 }, { -32225, 10, -4 }, { -768, 10, -3 }, { -39528, 10, -4 }, { 3637, 10, -4 }, { 15893, 10, -4 }, { -54626, 10, -4 }, { -1334, 10, -4 }, { 40772, 10, -4 }, { 4283, 10, -4 }, { -62172, 10, -4 }, { -60995, 10, -4 }, { 51023, 10, -4 }, { 23119, 10, -4 }, { -76088, 10, -4 }, { -74909, 10, -4 }, { 2627, 10, -3 }, { -82454, 10, -4 }, { 53365, 10, -4 }, { 58184, 10, -4 }, { 62868, 10, -4 }, { 67687, 10, -4 }, { 41261, 10, -4 }, { 7003, 10, -3 }, { -36619, 10, -4 }, { -32909, 10, -4 }, { -36262, 10, -4 }, { 4156, 10, -4 }, { 27249, 10, -4 }, { 40546, 10, -4 }, { 43775, 10, -4 }, { -57338, 10, -4 }, { -55459, 10, -4 }, { 28047, 10, -4 }, { 26912, 10, -4 }, { -81964, 10, -4 }, { -79876, 10, -4 }, { 22526, 10, -4 }, { 21356, 10, -4 }, { -93289, 10, -4 }, { 47835, 10, -4 }, { 56435, 10, -4 }, { 64688, 10, -4 }, { 7326, 10, -3 }, { 45342, 10, -4 }, { 46521, 10, -4 }, { 43365, 10, -4 }, { 77427, 10, -4 } }, y { { -565, 10, -3 }, { -37231, 10, -4 }, { 7188, 10, -4 }, { 20075, 10, -4 }, { 7682, 10, -4 }, { -14519, 10, -4 }, { -13045, 10, -4 }, { 3578, 10, -4 }, { -1222, 10, -4 }, { 6448, 10, -4 }, { 6734, 10, -4 }, { 372, 10, -4 }, { 6534, 10, -4 }, { 19732, 10, -4 }, { 1612, 10, -4 }, { -19564, 10, -4 }, { 14598, 10, -4 }, { -1458, 10, -4 }, { 1194, 10, -3 }, { -3975, 10, -3 }, { 14674, 10, -4 }, { -1383, 10, -4 }, { -54497, 10, -4 }, { 6684, 10, -4 }, { 14842, 10, -4 }, { 18627, 10, -4 }, { 24428, 10, -4 }, { 28214, 10, -4 }, { -56758, 10, -4 }, { 31114, 10, -4 }, { 9436, 10, -4 }, { -6969, 10, -4 }, { 16189, 10, -4 }, { 28998, 10, -4 }, { 17645, 10, -4 }, { -6094, 10, -4 }, { -3483, 10, -4 }, { 20858, 10, -4 }, { -7972, 10, -4 }, { -3629, 10, -3 }, { -33867, 10, -4 }, { 20948, 10, -4 }, { -763, 10, -3 }, { -60517, 10, -4 }, { -58117, 10, -4 }, { 6734, 10, -4 }, { 9718, 10, -4 }, { 16468, 10, -4 }, { 26692, 10, -4 }, { 33426, 10, -4 }, { -51172, 10, -4 }, { -5358, 10, -3 }, { -67379, 10, -4 }, { 38581, 10, -4 } }, z { { -17148, 10, -4 }, { 388, 10, -4 }, { 8002, 10, -4 }, { 9529, 10, -4 }, { 507, 10, -3 }, { 4381, 10, -4 }, { 3007, 10, -4 }, { 8398, 10, -4 }, { 6169, 10, -4 }, { -4838, 10, -4 }, { 6523, 10, -4 }, { 4858, 10, -4 }, { -3771, 10, -4 }, { 8622, 10, -4 }, { 3405, 10, -4 }, { 2885, 10, -4 }, { -12291, 10, -4 }, { 5725, 10, -4 }, { -379, 10, -4 }, { -1112, 10, -4 }, { -11315, 10, -4 }, { 67, 10, -2 }, { -3349, 10, -4 }, { -182, 10, -3 }, { -1382, 10, -3 }, { 955, 10, -3 }, { -17333, 10, -4 }, { 6036, 10, -4 }, { -4666, 10, -4 }, { -7406, 10, -4 }, { 16581, 10, -4 }, { 11318, 10, -4 }, { -8683, 10, -4 }, { 9529, 10, -4 }, { 6853, 10, -4 }, { -4412, 10, -4 }, { 12645, 10, -4 }, { -19744, 10, -4 }, { 12411, 10, -4 }, { 8041, 10, -4 }, { -954, 10, -3 }, { -17952, 10, -4 }, { 14067, 10, -4 }, { 5019, 10, -4 }, { -12463, 10, -4 }, { -1067, 10, -4 }, { -21649, 10, -4 }, { 20057, 10, -4 }, { -27798, 10, -4 }, { 13766, 10, -4 }, { -13151, 10, -4 }, { 4394, 10, -4 }, { -6266, 10, -4 }, { -10141, 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 "01804C7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648867, 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 { 51026, 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 17530963618032502217", "10050765 1 18123751955037038513", "10299344 5 14333136286058296917", "10369192 42 18187361064898742693", "10673678 19 18260834816669608756", "11135609 187 18410854390755548160", "11135926 11 18340753893213520407", "11719270 70 18410287004200974674", "12539765 74 17676209065206169522", "12977781 61 17896063007987254451", "13383668 362 10738156609461376852", "13540713 4 18114482088399207555", "13540713 5 17842850927411279673", "13911987 19 18411144666120410601", "13968360 50 18410009927592651578", "14040221 97 18115884038553792735", "14114211 68 18411707586356759094", "14117953 113 18334862732157249988", "15183329 4 16630531743119351581", "15347591 1 18268150852026356873", "15927050 60 18342735268975772759", "16994733 274 17749383750770049953", "19304144 158 18114170931045640013", "19315958 150 18335424535622765291", "19319366 153 18342451530466375062", "20505436 4 17895470458220787808", "20554085 129 18201142339625557024", "20771845 171 18334577914877979942", "21521721 280 18342458179186389217", "22311459 1 18413669127833165689", "23522609 53 17702681947250942057", "249999 5 18410008793684765050", "3103668 31 17979356691806765439", "4073 2 18260551113638833523", "45266715 3 18341909467819544942", "45377200 153 15984248773696945847", "46194498 28 18116427051253150287", "5265222 85 18193561300718887972", "5758199 1 18341899610484517209", "6058803 2 17770512927869923625", "6669772 16 18412548712647123646", "6898599 12 17903645421425660492" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5982, 10, -1 }, { 2165, 10, -2 }, { 563, 10, -2 }, { 124, 10, -2 }, { 2079, 10, -2 }, { 1267, 10, -2 }, { -4, 10, -1 }, { -2022, 10, -2 }, { -548, 10, -2 }, { -1421, 10, -2 }, { -114, 10, -2 }, { -7, 10, -2 }, { -64, 10, -2 }, { 24, 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 { 1259327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3386, 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 { 1, 201, 47, 195, 99, 82, 197, 135, 186, 144, 155, 21, 163, 221, 54, 84, 103, 141, 118, 220, 203, 102, 129, 184, 143, 61, 181, 142, 166, 149, 193, 58, 205, 83, 219, 157, 138, 140, 113, 173, 46, 134, 209, 146, 124, 31, 91, 151, 76, 42, 86, 213, 188, 115, 34, 139, 189, 120, 94, 79, 212, 6, 110, 23, 162, 200, 3, 39, 137, 194, 114, 45, 170, 178, 119, 148, 154, 171, 218, 175, 187, 214, 55, 130, 112, 105, 176, 132, 216, 75, 131, 207, 153, 174, 106, 62, 52, 100, 172, 159, 43, 208, 177, 198, 77, 183, 111, 85, 116, 133, 185, 36, 71, 117, 127, 215, 123, 92, 202, 223, 180, 104, 150, 125, 78, 60, 90, 38, 51, 56, 96, 57, 136, 44, 17, 93, 88, 169, 182, 53, 152, 73, 164, 211, 26, 24, 126, 49, 64, 145, 50, 11, 98, 192, 97, 27, 190, 199, 121, 107, 165, 22, 72, 66, 25, 67, 87, 109, 156, 128, 28, 41, 95, 89, 4, 80, 191, 147, 81, 217, 101, 13, 206, 167, 68, 29, 35, 40, 12, 161, 14, 8, 10, 20, 179, 204, 63, 5, 32, 7, 37, 160, 70, 158, 30, 122, 16, 15, 33, 9, 18, 210, 69, 196, 222, 19, 48, 168, 2, 65, 74, 108, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.29", "10 0.43", "12 0.41", "13 -0.14", "14 0.14", "15 0.51", "16 0.72", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.33", "20 0.23", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 0.31", "30 -0.15", "34 0.15", "35 0.4", "38 0.15", "39 0.15", "4 -0.71", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "54 0.15", "6 -0.57", "7 -0.62", "8 0.26", "9 0.11" } }, { 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 { 9, 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 { "10", "1 29 hydrophobe", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 6 9 cation", "3 6 7 16 cation", "5 3 4 9 11 14 rings", "6 13 17 18 21 22 24 rings", "6 19 25 26 27 28 30 rings", "6 6 7 9 11 12 16 rings" } } }, count { heavy-atom 30, 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 5 } } }