PC-Compounds ::= { { id { id cid 52612888 }, 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 }, element { s, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 27, 27, 27 }, aid2 { 19, 25, 23, 27, 14, 26, 9, 11, 28, 14, 19, 35, 19, 20, 26, 44, 45, 10, 12, 13, 14, 17, 18, 15, 29, 16, 30, 16, 31, 34, 21, 32, 22, 33, 24, 25, 23, 38, 23, 39, 26, 36, 37, 40, 41, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 19637, 10, -4 }, { -57396, 10, -4 }, { 17453, 10, -4 }, { 63748, 10, -4 }, { -17257, 10, -4 }, { 10774, 10, -4 }, { 31914, 10, -4 }, { 761, 10, -2 }, { -15252, 10, -4 }, { -2389, 10, -4 }, { -27418, 10, -4 }, { -26352, 10, -4 }, { -625, 10, -4 }, { 9414, 10, -4 }, { -24589, 10, -4 }, { -11725, 10, -4 }, { -30588, 10, -4 }, { -34323, 10, -4 }, { 21212, 10, -4 }, { 39502, 10, -4 }, { -40663, 10, -4 }, { -44397, 10, -4 }, { -47566, 10, -4 }, { 52095, 10, -4 }, { 34469, 10, -4 }, { 64349, 10, -4 }, { -60127, 10, -4 }, { -10125, 10, -4 }, { -36496, 10, -4 }, { 934, 10, -3 }, { -3323, 10, -3 }, { -25277, 10, -4 }, { -31909, 10, -4 }, { -10354, 10, -4 }, { 3525, 10, -4 }, { 51162, 10, -4 }, { 54045, 10, -4 }, { -42615, 10, -4 }, { -49706, 10, -4 }, { 38631, 10, -4 }, { -68205, 10, -4 }, { -63757, 10, -4 }, { -51489, 10, -4 }, { 84966, 10, -4 }, { 76353, 10, -4 } }, y { { 16568, 10, -4 }, { 30118, 10, -4 }, { -2065, 10, -3 }, { 3646, 10, -4 }, { -6589, 10, -4 }, { -5751, 10, -4 }, { 4081, 10, -4 }, { 13864, 10, -4 }, { -20045, 10, -4 }, { -25274, 10, -4 }, { 2703, 10, -4 }, { -28127, 10, -4 }, { -38585, 10, -4 }, { -17089, 10, -4 }, { -41439, 10, -4 }, { -46667, 10, -4 }, { 12661, 10, -4 }, { 196, 10, -3 }, { 3827, 10, -4 }, { 15133, 10, -4 }, { 21876, 10, -4 }, { 11173, 10, -4 }, { 21131, 10, -4 }, { 17456, 10, -4 }, { 23093, 10, -4 }, { 10884, 10, -4 }, { 40044, 10, -4 }, { -2996, 10, -4 }, { -2442, 10, -3 }, { -42792, 10, -4 }, { -4775, 10, -3 }, { 13332, 10, -4 }, { -5536, 10, -4 }, { -57034, 10, -4 }, { -3897, 10, -4 }, { 13633, 10, -4 }, { 28224, 10, -4 }, { 29348, 10, -4 }, { 10578, 10, -4 }, { 32132, 10, -4 }, { 46333, 10, -4 }, { 3556, 10, -3 }, { 46579, 10, -4 }, { 10101, 10, -4 }, { 19859, 10, -4 } }, z { { 15585, 10, -4 }, { 4805, 10, -4 }, { -12701, 10, -4 }, { 8738, 10, -4 }, { -66, 10, -2 }, { 4152, 10, -4 }, { -3429, 10, -4 }, { -7729, 10, -4 }, { -2792, 10, -4 }, { -1472, 10, -4 }, { -3715, 10, -4 }, { -336, 10, -4 }, { 2305, 10, -4 }, { -3956, 10, -4 }, { 3442, 10, -4 }, { 4761, 10, -4 }, { -12955, 10, -4 }, { 8381, 10, -4 }, { 42, 10, -2 }, { -108, 10, -4 }, { -10097, 10, -4 }, { 11239, 10, -4 }, { 2002, 10, -4 }, { -7452, 10, -4 }, { 9967, 10, -4 }, { -116, 10, -3 }, { -5076, 10, -4 }, { -1288, 10, -3 }, { -1517, 10, -4 }, { 3395, 10, -4 }, { 5302, 10, -4 }, { -22417, 10, -4 }, { 15867, 10, -4 }, { 7695, 10, -4 }, { 11046, 10, -4 }, { -17693, 10, -4 }, { -8242, 10, -4 }, { -17713, 10, -4 }, { 20702, 10, -4 }, { 14187, 10, -4 }, { -1194, 10, -4 }, { -14386, 10, -4 }, { -6708, 10, -4 }, { -454, 10, -3 }, { -15915, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0322CF1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915786, 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 { 50747, 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 { "10165383 225 18411989061433878761", "10411042 1 17689438612883431855", "105312 117 18410857680874310356", "10937287 8 18410852132124664891", "1100329 8 18267299842284080482", "11796584 16 18412266169103744450", "12107183 9 18261943056483443650", "12293681 160 17917992737258834417", "13965767 371 18040991783285564599", "14713325 29 18266463293959725538", "15183329 4 18261386802494331932", "15230672 131 18335985290674468102", "15439362 3 18267867185993644670", "15890870 6 18410292467621609501", "15927050 60 18412543189314113999", "17844677 252 18048601705757796108", "17980427 26 18195233426451665079", "21033648 29 18263095344073026493", "21133410 127 17825106995667274444", "21279426 13 18201169784630387702", "21756936 100 18413103987266516511", "23559900 14 18200320910209901158", "23845131 108 18335420115785341979", "283562 15 18265325287257837935", "350125 39 18339361971527690139", "3610482 184 17677911191612166516", "4058900 60 18267591212865064521", "444735 79 18262535796540890499", "474 4 18198053682645789121", "508706 21 18269833288518895562", "5252454 2 18335973212229165801", "57124632 79 18192983821407971545", "59755656 520 18408600383307313807", "6009941 240 18343023316116661044", "6327066 14 18335417937751645885", "7226269 152 18131635599663875496", "77188 2 17329150685653657423", "7808743 9 18335985345437859093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52196, 10, -2 }, { 1462, 10, -2 }, { 574, 10, -2 }, { 112, 10, -2 }, { 183, 10, -1 }, { 555, 10, -2 }, { -9, 10, -2 }, { -1949, 10, -2 }, { 108, 10, -2 }, { -813, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { -46, 10, -2 }, { 75, 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 { 1110119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2916, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 60, 103, 30, 91, 81, 99, 130, 21, 55, 20, 71, 112, 35, 13, 72, 111, 125, 89, 4, 79, 132, 56, 78, 114, 95, 31, 100, 58, 119, 62, 107, 139, 19, 67, 61, 98, 122, 53, 23, 80, 57, 133, 44, 97, 29, 39, 42, 36, 18, 124, 145, 137, 147, 88, 144, 48, 113, 120, 59, 65, 24, 108, 6, 129, 110, 136, 54, 142, 66, 10, 77, 74, 105, 17, 15, 9, 117, 3, 115, 101, 69, 94, 87, 41, 49, 25, 109, 134, 85, 68, 5, 96, 43, 143, 84, 82, 16, 14, 86, 33, 83, 50, 2, 26, 135, 126, 37, 131, 64, 123, 38, 8, 51, 141, 34, 28, 63, 22, 116, 90, 146, 140, 32, 46, 27, 102, 11, 40, 45, 104, 93, 76, 121, 12, 52, 148, 118, 128, 92, 127, 73, 7, 106, 47, 70, 138 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.09", "11 0.1", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.36", "20 0.05", "21 -0.15", "22 -0.15", "23 0.08", "24 0.24", "25 -0.11", "26 0.57", "27 0.28", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.37", "45 0.37", "5 -0.6", "6 -0.49", "7 -0.57", "8 -0.8", "9 0.1" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 8 donor", "5 1 7 19 20 25 rings", "6 11 17 18 21 22 23 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 42 } } }