PC-Compounds ::= { { id { id cid 27041791 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 21, 25, 12, 27, 7, 8, 11, 9, 10, 12, 18, 27, 43, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 14, 15, 13, 16, 19, 17, 36, 20, 37, 18, 38, 22, 26, 21, 23, 39, 22, 40, 23, 42, 41, 25, 27, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, 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, 46, 47, 48, 49, 50 }, conformers { { x { { -54718, 10, -4 }, { -8458, 10, -4 }, { -56659, 10, -4 }, { 32293, 10, -4 }, { 5916, 10, -4 }, { -42969, 10, -4 }, { 20394, 10, -4 }, { 30492, 10, -4 }, { 806, 10, -3 }, { 17717, 10, -4 }, { 44991, 10, -4 }, { -6547, 10, -4 }, { -18421, 10, -4 }, { 47757, 10, -4 }, { 54945, 10, -4 }, { -25622, 10, -4 }, { 60475, 10, -4 }, { -37162, 10, -4 }, { -22581, 10, -4 }, { 67663, 10, -4 }, { -41222, 10, -4 }, { 70429, 10, -4 }, { -33819, 10, -4 }, { -64246, 10, -4 }, { -57874, 10, -4 }, { 63432, 10, -4 }, { -54267, 10, -4 }, { 18835, 10, -4 }, { 21612, 10, -4 }, { 29995, 10, -4 }, { 3891, 10, -3 }, { 9245, 10, -4 }, { -721, 10, -4 }, { 18371, 10, -4 }, { 1635, 10, -3 }, { 40194, 10, -4 }, { 53079, 10, -4 }, { -22172, 10, -4 }, { -172, 10, -2 }, { 75407, 10, -4 }, { -36704, 10, -4 }, { 80382, 10, -4 }, { -37575, 10, -4 }, { -71219, 10, -4 }, { -70174, 10, -4 }, { -48724, 10, -4 }, { -64917, 10, -4 }, { 6614, 10, -3 }, { 54744, 10, -4 }, { 71692, 10, -4 } }, y { { -177, 10, -3 }, { 30614, 10, -4 }, { -2627, 10, -3 }, { 4041, 10, -4 }, { 15165, 10, -4 }, { -10744, 10, -4 }, { -4498, 10, -4 }, { 18251, 10, -4 }, { 3632, 10, -4 }, { 20415, 10, -4 }, { -1211, 10, -4 }, { 20942, 10, -4 }, { 15148, 10, -4 }, { -1447, 10, -3 }, { 6788, 10, -4 }, { 4989, 10, -4 }, { -19729, 10, -4 }, { -869, 10, -4 }, { 19779, 10, -4 }, { 1528, 10, -4 }, { 3686, 10, -4 }, { -11729, 10, -4 }, { 1411, 10, -3 }, { -17157, 10, -4 }, { -18336, 10, -4 }, { -33901, 10, -4 }, { -18404, 10, -4 }, { -9099, 10, -4 }, { -1253, 10, -3 }, { 23969, 10, -4 }, { 22068, 10, -4 }, { 763, 10, -3 }, { -2877, 10, -4 }, { 15238, 10, -4 }, { 31076, 10, -4 }, { -20823, 10, -4 }, { 17106, 10, -4 }, { 1592, 10, -4 }, { 27712, 10, -4 }, { 7745, 10, -4 }, { 17977, 10, -4 }, { -157, 10, -2 }, { -12521, 10, -4 }, { -25565, 10, -4 }, { -8056, 10, -4 }, { -24352, 10, -4 }, { -23033, 10, -4 }, { -34617, 10, -4 }, { -40306, 10, -4 }, { -37887, 10, -4 } }, z { { -21017, 10, -4 }, { 1534, 10, -3 }, { 19182, 10, -4 }, { 969, 10, -4 }, { 5343, 10, -4 }, { 10287, 10, -4 }, { 489, 10, -4 }, { 4074, 10, -4 }, { -3456, 10, -4 }, { 12152, 10, -4 }, { -1297, 10, -4 }, { 7978, 10, -4 }, { 1483, 10, -4 }, { 2044, 10, -4 }, { -6911, 10, -4 }, { 7734, 10, -4 }, { -229, 10, -4 }, { 1949, 10, -4 }, { -10844, 10, -4 }, { -9186, 10, -4 }, { -10701, 10, -4 }, { -5844, 10, -4 }, { -1682, 10, -3 }, { -1189, 10, -4 }, { -14801, 10, -4 }, { 3348, 10, -4 }, { 9922, 10, -4 }, { 10323, 10, -4 }, { -6881, 10, -4 }, { -5272, 10, -4 }, { 998, 10, -3 }, { -13602, 10, -4 }, { -3496, 10, -4 }, { 21803, 10, -4 }, { 14269, 10, -4 }, { 6587, 10, -4 }, { -9759, 10, -4 }, { 17512, 10, -4 }, { -15957, 10, -4 }, { -13585, 10, -4 }, { -26598, 10, -4 }, { -7656, 10, -4 }, { 18743, 10, -4 }, { -23, 10, -4 }, { 29, 10, -3 }, { -14821, 10, -4 }, { -21746, 10, -4 }, { 13929, 10, -4 }, { 1483, 10, -4 }, { -2638, 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 "019C9FFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1063702, 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 { 40601, 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 { "10319926 262 13182745895967975309", "10554248 39 12468628422750300392", "11089746 13 14562530700101680604", "117089 54 17607823991099977179", "11809386 21 18268708320715278704", "11963148 33 18130782331317512630", "12166972 35 18334576858453422628", "12760667 363 18342739628735712771", "1361 4 18409169875219165426", "13673619 4 18411985792863760385", "13690498 29 18335976506822542781", "13782708 43 18408037416253242014", "13862211 1 18131346380828929286", "13955234 65 17986104339295920280", "14211702 104 18270403759688715294", "14251764 30 18343300400787261131", "14347332 77 18340767053188389772", "14849402 71 15338259299276763642", "15064986 266 18187373082270094301", "15183329 4 17023179397308138378", "15238133 3 12895076249434811688", "15348495 7 11887661893207601876", "15352257 5 18409169908877036995", "15519825 34 14835823132732191639", "18393751 57 9727639432001019717", "19246450 95 17702686371489068347", "19841028 212 17487601143519144439", "19958102 18 17749391447124162658", "20028762 73 17775280573760695502", "20511986 3 10953748850168774716", "20567600 247 18412542094413282362", "21033650 10 16805597041551835573", "21196832 93 18114470066711587146", "21307412 95 18115019831927916223", "22288116 15 15719399468479183747", "22393880 68 17895185567832628552", "23522609 53 18055949633738460385", "23559900 14 18187358857043082237", "2748736 6 11241964880306869582", "2838139 119 12973878230295875559", "329604 57 18411422795839375828", "4107672 100 17676202434747563453", "42767 28 17821725009647583370", "439807 62 18335423456357119091", "44880568 143 17167860859526364532", "46194498 28 17895190073507075948", "465052 167 18202567280888498564", "474113 269 17274528945899354815", "484985 159 18341898451059534185", "4938544 92 16630255697355609625", "5104073 3 17703789202346193056", "5470011 282 18113901580607995190", "5718773 13 18342168990543477039", "57724786 102 8213875798468937380", "6034566 193 11674877784545795753", "636775 8 18271257036894370470", "6431902 208 18342175531630793766", "7970288 3 18202557371887666126", "8863177 126 18341049738960899106", "9980921 7 17969512688344387812", "999808 66 18410860970940864151" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 2014, 10, -2 }, { 308, 10, -2 }, { 152, 10, -2 }, { 1263, 10, -2 }, { 69, 10, -2 }, { 18, 10, -2 }, { 1795, 10, -2 }, { 44, 10, -1 }, { 32, 10, -2 }, { -114, 10, -2 }, { -262, 10, -2 }, { -2, 10, -2 }, { 107, 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 { 1134132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 57, 19, 46, 66, 76, 13, 56, 20, 50, 16, 43, 52, 27, 59, 49, 71, 41, 37, 22, 30, 11, 67, 23, 45, 78, 40, 62, 9, 14, 55, 58, 35, 34, 60, 25, 17, 63, 31, 15, 74, 44, 8, 33, 61, 69, 48, 51, 73, 5, 4, 68, 12, 65, 42, 36, 28, 32, 38, 29, 18, 47, 10, 39, 75, 6, 64, 7, 24, 70, 3, 72, 54, 2, 21, 77, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.33", "10 0.3", "11 0.1", "12 0.54", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.06", "25 0.23", "26 0.14", "27 0.57", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "5 -0.66", "6 -0.55", "7 0.37", "8 0.37", "9 0.3" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 11 14 15 17 20 22 rings", "6 13 16 18 19 21 23 rings", "6 4 5 7 8 9 10 rings", "7 1 6 18 21 24 25 27 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 3 } } }