PC-Compounds ::= { { id { id cid 58191906 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 8, 11, 6, 13, 8, 12, 7, 8, 9, 6, 7, 14, 10, 25, 10, 26, 27, 12, 16, 17, 15, 28, 29, 30, 31, 32, 20, 21, 18, 33, 19, 34, 19, 37, 38, 22, 35, 23, 36, 24, 39, 24, 40, 41 }, order { single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 35073, 10, -4 }, { -28447, 10, -4 }, { 34598, 10, -4 }, { 12741, 10, -4 }, { -8444, 10, -4 }, { -14937, 10, -4 }, { 5395, 10, -4 }, { 27066, 10, -4 }, { 6247, 10, -4 }, { -7592, 10, -4 }, { 50109, 10, -4 }, { 47843, 10, -4 }, { -35879, 10, -4 }, { -16149, 10, -4 }, { -49667, 10, -4 }, { 62983, 10, -4 }, { 58869, 10, -4 }, { 73719, 10, -4 }, { 71712, 10, -4 }, { -52241, 10, -4 }, { -59911, 10, -4 }, { -65059, 10, -4 }, { -72728, 10, -4 }, { -75301, 10, -4 }, { 10382, 10, -4 }, { 11391, 10, -4 }, { -12499, 10, -4 }, { -30988, 10, -4 }, { -36427, 10, -4 }, { -22007, 10, -4 }, { -22911, 10, -4 }, { -9581, 10, -4 }, { 64625, 10, -4 }, { 57415, 10, -4 }, { -44335, 10, -4 }, { -58026, 10, -4 }, { 83766, 10, -4 }, { 80184, 10, -4 }, { -67061, 10, -4 }, { -80703, 10, -4 }, { -85281, 10, -4 } }, y { { -15489, 10, -4 }, { -3484, 10, -4 }, { 8943, 10, -4 }, { -1973, 10, -4 }, { 9424, 10, -4 }, { -2869, 10, -4 }, { 9872, 10, -4 }, { -1512, 10, -4 }, { -14266, 10, -4 }, { -14714, 10, -4 }, { -7089, 10, -4 }, { 5899, 10, -4 }, { -10432, 10, -4 }, { 22201, 10, -4 }, { -4568, 10, -4 }, { -11664, 10, -4 }, { 14597, 10, -4 }, { -2855, 10, -4 }, { 10109, 10, -4 }, { 6029, 10, -4 }, { -9713, 10, -4 }, { 11481, 10, -4 }, { -4261, 10, -4 }, { 6335, 10, -4 }, { 19497, 10, -4 }, { -23827, 10, -4 }, { -24356, 10, -4 }, { -9737, 10, -4 }, { -21063, 10, -4 }, { 22737, 10, -4 }, { 22913, 10, -4 }, { 30963, 10, -4 }, { -21772, 10, -4 }, { 24745, 10, -4 }, { 10139, 10, -4 }, { -17952, 10, -4 }, { -6196, 10, -4 }, { 16819, 10, -4 }, { 19736, 10, -4 }, { -8263, 10, -4 }, { 10581, 10, -4 } }, z { { 4736, 10, -4 }, { -7775, 10, -4 }, { -3515, 10, -4 }, { -2761, 10, -4 }, { -4992, 10, -4 }, { -6131, 10, -4 }, { -3306, 10, -4 }, { -1014, 10, -4 }, { -39, 10, -2 }, { -5585, 10, -4 }, { 3921, 10, -4 }, { -731, 10, -4 }, { 222, 10, -3 }, { -5544, 10, -4 }, { 3035, 10, -4 }, { 7164, 10, -4 }, { -2179, 10, -4 }, { 5641, 10, -4 }, { 1031, 10, -4 }, { 11733, 10, -4 }, { -491, 10, -3 }, { 12485, 10, -4 }, { -416, 10, -3 }, { 4539, 10, -4 }, { -2382, 10, -4 }, { -3846, 10, -4 }, { -6603, 10, -4 }, { 12033, 10, -4 }, { -424, 10, -4 }, { -14781, 10, -4 }, { 3038, 10, -4 }, { -534, 10, -3 }, { 10768, 10, -4 }, { -5772, 10, -4 }, { 17955, 10, -4 }, { -11741, 10, -4 }, { 8095, 10, -4 }, { -91, 10, -4 }, { 19252, 10, -4 }, { -10352, 10, -4 }, { 5121, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0377F02200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727219, 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 { 3052, 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 { "10 15 18408609158421313313", "10050765 1 18121496851986937239", "10066227 49 12252447926891616736", "10299344 5 18412262843738929714", "106641 1 18410859884741178939", "10670039 82 14261361223701284635", "10906281 52 18337126630044137207", "11089746 13 17775564256460826097", "11315181 36 18341895212917774299", "11991303 11 13901615372937282973", "12236239 1 18272089404774908155", "13533116 47 17676762081470305050", "13668630 136 12829487030689538418", "14251764 18 18341894104030228335", "14251764 46 17846498140445009655", "14341114 176 18113336406114812382", "14849402 71 18270964668984239857", "15048467 5 17918276450134687739", "15131766 46 15480389899145760184", "15183329 4 16988569004258470971", "15419008 47 16009021804486486157", "15461852 350 17203602706276300229", "15716309 27 18334574637886238543", "15849732 13 13902187097207637601", "16120349 18 18335979856770387269", "16989713 51 16414903284556180943", "17093844 174 17095239225388365189", "18006028 8 18407757045394401805", "20281389 69 18412543214809058888", "21130935 74 18411136943890889226", "21150785 3 10592042453326836874", "21267235 1 18334575708119221758", "21304253 13 18272651272513206801", "21792934 111 18337659872051949200", "22224240 67 18342736325373475874", "22956985 138 13192271932105215840", "23522609 53 18266201545894724372", "335352 9 18410855498793443494", "350125 39 18413107268827765448", "397830 11 16154849013961330425", "4073 2 18113904921992980602", "4325135 7 18410573980861771604", "4340502 62 16805321098308191266", "4463277 17 18410573993852233613", "5028188 123 17988084508524107892", "5104073 3 18264479754236018114", "54039377 194 7925615710762328257", "5758199 1 18412545418122033074", "59682541 35 18260550060253358153", "6009941 240 17312824896717834347", "6328613 192 18342178915996295481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48691, 10, -2 }, { 2284, 10, -2 }, { 165, 10, -2 }, { 91, 10, -2 }, { 493, 10, -2 }, { 24, 10, -2 }, { -13, 10, -2 }, { 209, 10, -2 }, { -56, 10, -1 }, { -49, 10, -2 }, { 9, 10, -2 }, { 72, 10, -2 }, { 5, 10, -2 }, { -122, 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 { 1065453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 20, 27, 7, 25, 1, 23, 22, 15, 12, 24, 19, 10, 26, 17, 21, 16, 3, 4, 18, 11, 13, 6, 14, 8, 5, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.15", "11 0.04", "12 0.23", "13 0.42", "14 0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "5 -0.14", "6 0.08", "7 -0.15", "8 0.33", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 3 acceptor", "5 1 3 8 11 12 rings", "6 11 12 16 17 18 19 rings", "6 15 20 21 22 23 24 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 24, 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 1 } } }