PC-Compounds ::= { { id { id cid 70479947 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 12, 19, 22, 48, 22, 6, 7, 23, 24, 9, 25, 8, 26, 27, 10, 28, 29, 11, 30, 31, 13, 32, 33, 34, 35, 36, 14, 15, 37, 38, 39, 17, 40, 18, 41, 17, 18, 19, 42, 43, 20, 21, 44, 45, 22, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 9, below 25, 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 }, conformers { { x { { 209, 10, -2 }, { -35159, 10, -4 }, { -75163, 10, -4 }, { -5922, 10, -3 }, { 35379, 10, -4 }, { 31621, 10, -4 }, { 45989, 10, -4 }, { 48604, 10, -4 }, { 43315, 10, -4 }, { 59336, 10, -4 }, { 39242, 10, -4 }, { 8224, 10, -4 }, { 61773, 10, -4 }, { -306, 10, -4 }, { 3836, 10, -4 }, { -17613, 10, -4 }, { -13224, 10, -4 }, { -9082, 10, -4 }, { -31076, 10, -4 }, { -40481, 10, -4 }, { -54092, 10, -4 }, { -62804, 10, -4 }, { 26345, 10, -4 }, { 38794, 10, -4 }, { 28643, 10, -4 }, { 42664, 10, -4 }, { 55388, 10, -4 }, { 5165, 10, -3 }, { 3926, 10, -3 }, { 47038, 10, -4 }, { 51597, 10, -4 }, { 68758, 10, -4 }, { 56413, 10, -4 }, { 35333, 10, -4 }, { 47914, 10, -4 }, { 31598, 10, -4 }, { 52645, 10, -4 }, { 69519, 10, -4 }, { 65072, 10, -4 }, { 3069, 10, -4 }, { 10267, 10, -4 }, { -19503, 10, -4 }, { -12277, 10, -4 }, { -35615, 10, -4 }, { -41894, 10, -4 }, { -52874, 10, -4 }, { -59176, 10, -4 }, { -80771, 10, -4 } }, y { { -16688, 10, -4 }, { -9341, 10, -4 }, { 16332, 10, -4 }, { 18646, 10, -4 }, { 2246, 10, -4 }, { -12116, 10, -4 }, { 8698, 10, -4 }, { 23214, 10, -4 }, { -21944, 10, -4 }, { 30092, 10, -4 }, { -36137, 10, -4 }, { -1387, 10, -3 }, { 44592, 10, -4 }, { -62, 10, -2 }, { -18667, 10, -4 }, { -8122, 10, -4 }, { -3327, 10, -4 }, { -15793, 10, -4 }, { -5113, 10, -4 }, { 3364, 10, -4 }, { 5878, 10, -4 }, { 14258, 10, -4 }, { 8476, 10, -4 }, { 2345, 10, -4 }, { -11952, 10, -4 }, { 8384, 10, -4 }, { 3112, 10, -4 }, { 23499, 10, -4 }, { 28916, 10, -4 }, { -22091, 10, -4 }, { -18874, 10, -4 }, { 24553, 10, -4 }, { 29715, 10, -4 }, { -36499, 10, -4 }, { -42797, 10, -4 }, { -4007, 10, -3 }, { 50524, 10, -4 }, { 48987, 10, -4 }, { 45336, 10, -4 }, { -2438, 10, -4 }, { -24825, 10, -4 }, { 2665, 10, -4 }, { -19682, 10, -4 }, { 13008, 10, -4 }, { -1856, 10, -4 }, { 11142, 10, -4 }, { -3648, 10, -4 }, { 2175, 10, -3 } }, z { { 10041, 10, -4 }, { -18707, 10, -4 }, { -1524, 10, -4 }, { 14516, 10, -4 }, { 5766, 10, -4 }, { 1829, 10, -4 }, { -3239, 10, -4 }, { 884, 10, -4 }, { 2962, 10, -4 }, { -7583, 10, -4 }, { -82, 10, -3 }, { 5715, 10, -4 }, { -3695, 10, -4 }, { 13652, 10, -4 }, { -6626, 10, -4 }, { -3096, 10, -4 }, { 9246, 10, -4 }, { -1103, 10, -3 }, { -7694, 10, -4 }, { 1063, 10, -4 }, { -5325, 10, -4 }, { 3665, 10, -4 }, { 5613, 10, -4 }, { 162, 10, -2 }, { -8739, 10, -4 }, { -13681, 10, -4 }, { -2614, 10, -4 }, { 1142, 10, -3 }, { 138, 10, -4 }, { 13277, 10, -4 }, { -3503, 10, -4 }, { -6697, 10, -4 }, { -18145, 10, -4 }, { -11038, 10, -4 }, { -279, 10, -4 }, { 5953, 10, -4 }, { -4839, 10, -4 }, { -10055, 10, -4 }, { 6715, 10, -4 }, { 23271, 10, -4 }, { -12853, 10, -4 }, { 15761, 10, -4 }, { -20663, 10, -4 }, { 2954, 10, -4 }, { 10604, 10, -4 }, { -14855, 10, -4 }, { -7182, 10, -4 }, { 4429, 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 "0433704B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 440199, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10066227 49 10087633798522145525", "10554248 39 17987223448832197807", "12596602 18 18334298626851695067", "12616971 3 18340194198729504959", "12633257 1 15286193047198492220", "12788726 201 17417821612275806408", "13955234 65 17750224816697809562", "14251764 75 18337954601339744948", "15081414 286 18113897165434836572", "15131766 46 18338226167732289701", "15183329 4 17275102804426096449", "15188451 53 11314300672461868965", "15342168 16 18335135440672692078", "15439362 3 18339082705345109998", "15475509 8 14764360327303540539", "155225 6 18116157860289945644", "15840311 113 18335141947759376229", "1768 23 17559698169419546137", "20642791 239 17845655987731984736", "21298829 104 18338234989748310692", "21307412 95 13542191631645142693", "21344244 181 12391507607562904741", "21401589 2 17531802592801882648", "21585482 111 18260546680289241589", "21637258 2 9727641587430725356", "22079108 93 17676209044285370331", "23522609 53 17845667971318773633", "23559900 14 18337104575851971618", "270888 7 18264488554550472196", "2748736 6 18192704769036272852", "2838139 119 18261663835926583380", "3004659 81 17774718645951558518", "3014063 24 9439413414671628428", "3472631 163 18343586273784401900", "393628 194 17974289026041041892", "397830 11 18113912576014611643", "5104073 3 17894624898623153010", "5718773 13 10303548190517500236", "57724786 102 18410854339389734534", "633830 44 18336819814750330595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1751, 10, -2 }, { 411, 10, -2 }, { 117, 10, -2 }, { 1404, 10, -2 }, { 237, 10, -2 }, { 4, 10, -2 }, { 2064, 10, -2 }, { 84, 10, -2 }, { -998, 10, -2 }, { 42, 10, -2 }, { 88, 10, -2 }, { -14, 10, -2 }, { -212, 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 { 855163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 58, 103, 77, 104, 196, 181, 99, 67, 131, 115, 32, 154, 157, 70, 163, 17, 179, 162, 34, 137, 89, 174, 156, 16, 189, 66, 21, 168, 75, 111, 149, 129, 49, 172, 61, 177, 14, 45, 64, 133, 81, 108, 65, 186, 6, 126, 100, 50, 135, 95, 92, 173, 195, 63, 188, 125, 102, 109, 146, 107, 176, 93, 83, 25, 140, 97, 106, 132, 182, 121, 40, 80, 151, 52, 164, 159, 72, 85, 79, 54, 42, 88, 143, 90, 165, 124, 44, 134, 155, 153, 18, 98, 74, 136, 192, 178, 33, 3, 20, 150, 91, 158, 48, 112, 187, 180, 13, 122, 36, 24, 171, 56, 71, 51, 141, 193, 41, 87, 7, 43, 166, 152, 86, 120, 5, 68, 138, 31, 55, 84, 57, 184, 113, 105, 15, 19, 94, 190, 26, 114, 30, 53, 78, 139, 167, 147, 148, 28, 62, 76, 11, 119, 142, 96, 27, 116, 185, 175, 60, 110, 144, 145, 46, 127, 118, 191, 29, 169, 117, 197, 170, 47, 37, 12, 130, 35, 69, 38, 73, 123, 10, 194, 160, 82, 183, 101, 9, 22, 161, 128, 4, 2, 39, 8, 59, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "12 0.08", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.57", "20 0.06", "21 0.06", "22 0.66", "3 -0.65", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "48 0.5", "6 0.28" } }, { 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 { "9", "1 1 acceptor", "1 11 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "4 5 7 8 10 hydrophobe", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 22, 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 2 } } }