0 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.35 CCCC(O)C(O)CCC PH008194 [0,0,0,0,0,0|0,0,2]=2 2 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,0,0,0,0,0|2,0,0]=2 3 B9R0.35 CCNC(=O)C(=O)NCC L158526 [0,0,0,0,0,0|2,0,2]=4 4 B8R0.1 C/C=C\C(O)CCCC S364290 [1,0,0,0,0,0|0,0,3]=4 5 B8R0.1 CC=CC(=O)NCCC T173770 [1,0,0,0,0,0|1,0,2]=4 6 B8R0.1 CCCC(O)CCCO S838322 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.1 CCCCC(=O)CCC S456489 [1,0,0,0,0,0|0,0,0]=1 8 B8R0.1 CCCCN(C)CCN PH014575 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.1 CCCCN(C)CCO PH017931 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.1 CCCNC(=O)NCC S805858 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.1 CCCNC(=O)OCC S361909 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.1 CCOC(=O)CCC#N PH003642 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.1 CCOC(=O)CCOC CDS025273 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.1 CCOC(=O)NCCO S391980 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.3 C#CC(O)C(=O)OCC CDS000110 [1,0,0,0,0,0|1,0,2]=4 16 B8R0.3 CCCC(=O)C(Br)CC PH011136 [1,0,0,0,0,0|1,0,0]=2 17 B8R0.3 CCCC(O)C(=O)CC PH008572 [1,0,0,0,0,0|0,0,0]=1 18 B8R0.3 CCCC(O)C(C)CC S412430 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.3 CCOC(=O)C(Cl)CC S918407 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.3 CCOC(=O)C(F)CC S431370 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [1,0,0,0,0,0|3,0,0]=4 23 B10R0.32 CCOC(=O)C(N)CC(C)C S846015 [0,1,0,0,0,0|2,0,0]=3 24 B10R0.32 CCOC(=O)C(O)CC(C)C CDS000270 [0,1,0,0,0,0|1,0,0]=2 25 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC S598895 [0,1,0,0,0,0|2,0,0]=3 26 B10R0.33 CCCC(CN)C(=O)OCC PH015720 [0,1,0,0,0,0|2,0,0]=3 27 B10R0.33 CCOC(=O)C(COC)OC PH007488 [0,1,0,0,0,0|2,0,0]=3 28 B10R0.35 CCCC(C)C(=O)C(C)CC S504696 [0,1,0,0,0,0|1,0,0]=2 29 B10R0.35 CCCC(C)C(O)C(C)CC S505005 [0,1,0,0,0,0|1,0,1]=3 30 B10R0.35 CCOC(=O)[C@H](N)[C@@H](C)CC CDS021429 [0,1,0,0,0,0|2,0,0]=3 31 B10R1.2 CCC1NCCN(C1=O)C CDS011887 [0,0,0,1,0,0|3,0,0]=4 32 B10R1.2 CCN1CCNC(C1=O)C CBR00710 [0,0,0,1,0,0|3,0,0]=4 33 B10R1.4 CCCC1CCCCC1O S365769 [0,0,0,1,0,0|1,0,1]=3 34 B10R1.4 N#CCC1CCCCC1=O PH008486 [0,0,0,1,0,0|2,0,1]=4 35 B10R1.4 NCCN1CCCCC1=O CBR02341 [0,0,0,1,0,0|3,0,0]=4 36 B10R1.4 O=C1NCCNC1CCO CBR00279 [0,0,0,1,0,0|3,0,0]=4 37 B10R1.7 BrC1CCCCCCC1Br S39072 [0,0,0,1,0,0|2,0,1]=4 38 B10R1.7 BrC1CCCCCCC1Br S509000 [0,0,0,1,0,0|2,0,1]=4 39 B10R1.7 C=C1CCCCCCC1O T181676 [0,0,0,1,0,0|1,0,0]=2 40 B10R1.7 C=C1CCCCCCC1O T232742 [0,0,0,1,0,0|1,0,0]=2 41 B10R1.7 CC1CCCCCCC1=O S53075 [0,0,0,1,0,0|1,0,0]=2 42 B10R1.11 CCOC(=O)C1=CCCC1 S942871 [0,0,0,1,0,0|2,0,1]=4 43 B10R1.118 CC1CC(C(CC1O)O)C R179647 [0,0,0,1,0,0|2,0,1]=4 44 B10R1.118 C[C@H]1C[C@@H](C(=O)CC1=O)C T257206 [0,0,0,1,0,0|2,0,1]=4 45 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T257192 [0,0,0,1,0,0|2,0,1]=4 46 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T269158 [0,0,0,1,0,0|2,0,1]=4 47 B10R1.130 CCCN1CC(CC1=O)N CBR00820 [0,0,0,1,0,0|3,0,0]=4 48 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,0,0,1,0,0|2,0,1]=4 49 B10R0.2 CCCC(N)CC(=O)OCC CBR01547 [0,0,0,0,0,1|2,0,0]=3 50 B10R0.2 CCOC(=O)CC(O)COC S877271 [0,0,0,0,0,1|2,0,0]=3 51 B10R0.2 CNCC(=O)NC(C)COC PH014808 [0,0,0,0,0,1|3,0,0]=4 52 B7R0.1 CCCCSCCC S367192 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.1 CCCCSCCO S527408 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.1 CCCOCCCN CDS000217 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.3 C=C(CC)CCCC CDS000215 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.3 CCCCC(N)CC CDS021471 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.3 CCCNC(=O)CCl OTV000047 [2,0,0,0,0,0|2,0,0]=4 58 B7R0.3 CCCOC(=O)CBr PH011324 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.3 CCCOC(=O)CCl S431443 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.3 CCCOC(=O)CN PH019063 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.3 CCCSC(C)CC S570672 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.3 CCOCC(=O)OC EME00071 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.3 CCSCS(=O)CC S697834 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.3 CNCCC(=O)NC CBR01261 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.7 C/C=C/C(O)CCC S417386 [2,0,0,0,0,0|0,0,1]=3 66 B7R0.7 C=CCC(O)CCC S350389 [2,0,0,0,0,0|0,0,2]=4 67 B7R0.7 CCCC(Cl)CCC S563323 [2,0,0,0,0,0|1,0,0]=3 68 B7R0.7 CCCC(S)CCO CDS001520 [2,0,0,0,0,0|1,1,0]=4 69 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|1,0,0]=3 70 B7R0.7 CCOC(=O)CCI T255378 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.7 CCOC(=O)CNC PH000310 [2,0,0,0,0,0|2,0,0]=4 72 B7R0.7 CCSC(=O)SCC S189634 [2,0,0,0,0,0|2,0,0]=4 73 B7R0.7 CSCC(O)CSC R227919 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.5 C=C(CCC)C(C)C R289221 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.5 CC(=O)C(Cl)CCO S561894 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.5 CCCC(C)C(C)O S433373 [2,0,0,0,0,0|1,0,1]=4 77 B7R0.5 CCOC(=O)C(C)N CDS015013 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.5 COCC(=O)C(C)C CDS024045 [2,0,0,0,0,0|2,0,0]=4 79 B7R0.10 CCC(=O)C(O)CC CDS000463 [2,0,0,0,0,0|0,0,0]=2 80 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [2,0,0,0,0,0|2,0,0]=4 81 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [1,1,0,0,0,0|0,0,1]=3 82 B9R0.4 CCCCC(=O)CC(=O)C S839590 [1,1,0,0,0,0|0,0,1]=3 83 B9R0.4 CCCNC(=O)CC(=O)C R466107 [1,1,0,0,0,0|1,0,1]=4 84 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [1,1,0,0,0,0|1,0,1]=4 85 B9R0.5 CCCCCC(=O)CCC S411825 [1,1,0,0,0,0|0,0,0]=2 86 B9R0.5 CCCCCC(C)CCC S431648 [1,1,0,0,0,0|1,0,1]=4 87 B9R0.5 CCCCNC(=O)CC#N PH010800 [1,1,0,0,0,0|1,0,1]=4 88 B9R0.5 CCCCNC(=O)CCC EME00389 [1,1,0,0,0,0|0,0,0]=2 89 B9R0.5 CCCCNC(=O)CNC CBR01986 [1,1,0,0,0,0|1,0,0]=3 90 B9R0.5 CCCCNC(=O)NCC S802077 [1,1,0,0,0,0|1,0,0]=3 91 B9R0.5 CCCCNC(=O)OCC S406988 [1,1,0,0,0,0|1,0,0]=3 92 B9R0.5 CCNC(=O)NCCCO S804738 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.5 CCNC(=O)NCCOC S804746 [1,1,0,0,0,0|2,0,0]=4 94 B9R0.5 CCOC(=O)CCCCI S677175 [1,1,0,0,0,0|1,0,0]=3 95 B9R0.5 CCOC(=O)CCCCN CDS023812 [1,1,0,0,0,0|1,0,0]=3 96 B9R0.5 CCOC(=O)NCCCBr PH001320 [1,1,0,0,0,0|2,0,0]=4 97 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.8 CCCCC(=O)C(C)CC S431486 [1,1,0,0,0,0|0,0,0]=2 99 B9R0.8 CCCCC(O)C(C)CC S417467 [1,1,0,0,0,0|0,0,1]=3 100 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [1,1,0,0,0,0|1,0,0]=3 101 B9R0.18 CCCNC(=S)NCCC S521264 [1,1,0,0,0,0|1,1,0]=4 102 B9R0.18 CCOCC(O)COCC S433292 [1,1,0,0,0,0|1,0,1]=4 103 B9R0.18 O=C(CCCO)NCCO PH008175 [1,1,0,0,0,0|2,0,0]=4 104 B9R0.40 CCCCN(C=O)CCO PH000614 [1,1,0,0,0,0|2,0,0]=4 105 B9R0.6 CCCC(C)C(=O)C(C)C S433179 [1,1,0,0,0,0|1,0,0]=3 106 B9R0.6 CCCC(O)C(C)C(C)O S405051 [1,1,0,0,0,0|1,0,1]=4 107 B9R0.6 CCOC(=O)C(Br)C(C)Br S361623 [1,1,0,0,0,0|2,0,0]=4 108 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [1,1,0,0,0,0|2,0,0]=4 109 B9R0.19 CCCC(Cl)S(=O)(=O)CC T163775 [1,1,0,0,0,0|2,0,0]=4 110 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [1,1,0,0,0,0|2,0,0]=4 111 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [1,1,0,0,0,0|2,0,0]=4 112 B9R0.37 CCCC(=O)C(CC)CC S504769 [1,1,0,0,0,0|1,0,0]=3 113 B9R0.37 CCOC(=O)/C(=N/O)/CC S837296 [1,1,0,0,0,0|1,0,1]=4 114 B9R0.37 CCOC(=O)C(CC)CN PH016204 [1,1,0,0,0,0|2,0,0]=4 115 B9R0.37 CCOC(=O)N(CC)OC PH008534 [1,1,0,0,0,0|2,0,0]=4 116 B11R0.1 CCOC(=O)CC(N)CC(C)C CBR01344 [0,1,0,0,0,1|2,0,0]=4 117 B11R0.5 CCCCC(N)CC(=O)OCC CBR00803 [0,1,0,0,0,1|2,0,0]=4 118 B11R0.5 CCNCC(=O)NC(C)COC PH014804 [0,1,0,0,0,1|2,0,0]=4 119 B11R0.11 CCCNC(=O)C(=O)NCCC S730513 [0,2,0,0,0,0|0,0,2]=4 120 B11R0.11 OCCCC(O)C(O)CCCO PH009121 [0,2,0,0,0,0|0,0,2]=4 121 B11R0.73 CCCCN(C)C(=O)C(Br)CC PH015204 [0,2,0,0,0,0|2,0,0]=4 122 B11R0.155 CCCCCC(=O)C(C)CCC S504874 [0,2,0,0,0,0|1,0,0]=3 123 B11R0.191 CCCCC(CC)C(=O)NCC PH008307 [0,2,0,0,0,0|2,0,0]=4 124 B11R0.191 CCCCC(CN)C(=O)OCC PH015151 [0,2,0,0,0,0|2,0,0]=4 125 B11R0.53 CCOC(=O)C(C#N)C(C)CC S348163 [0,2,0,0,0,0|2,0,0]=4 126 B11R0.57 CCCC(C(=O)OCC)[N+](=O)[O-] S918458 [0,2,0,0,0,0|1,0,1]=4 127 B11R0.66 O=C(C(O)CO)C(O)C(O)CO S641170 [0,2,0,0,0,0|2,0,0]=4 128 B9R1.2 CCC1COCC(=O)N1 CBR01631 [1,0,0,1,0,0|2,0,0]=4 129 B9R1.8 CCCC1=NCCCS1 PH000354 [1,0,0,1,0,0|1,1,0]=4 130 B9R1.8 CCCC1NCCCS1 T149691 [1,0,0,1,0,0|1,1,0]=4 131 B9R1.8 CCOC1CCCCO1 S359033 [1,0,0,1,0,0|1,0,1]=4 132 B9R1.8 CNCC1CCCCO1 CDS005693 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.8 OCCC1CCCCO1 T177393 [1,0,0,1,0,0|1,0,1]=4 134 B9R1.12 CCCCC1=NCCS1 PH008233 [1,0,0,1,0,0|1,1,0]=4 135 B9R1.12 CCCCC1OCCO1 T330108 [1,0,0,1,0,0|1,0,1]=4 136 B9R1.12 CCCNC1CCCC1 CBR00869 [1,0,0,1,0,0|2,0,0]=4 137 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [1,0,0,1,0,0|1,0,1]=4 138 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [1,0,0,1,0,0|1,0,1]=4 139 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [1,0,0,1,0,0|1,0,1]=4 140 B9R1.22 CCC1CC(=O)NN1C PH013333 [1,0,0,1,0,0|2,0,0]=4 141 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)Br T219673 [1,0,0,1,0,0|1,0,1]=4 142 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)I T219630 [1,0,0,1,0,0|1,0,1]=4 143 B9R1.27 N1CC(C(C1C)CC)C S511501 [1,0,0,1,0,0|2,0,0]=4 144 B9R1.33 O=C1CCCN1CCBr CDS019689 [1,0,0,1,0,0|2,0,0]=4 145 B9R1.49 C=C1CCCC(CC1)C T170666 [1,0,0,1,0,0|1,0,0]=3 146 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [1,0,0,1,0,0|2,0,0]=4 147 B9R1.49 CN1CCNC(=O)CC1 T298867 [1,0,0,1,0,0|2,0,0]=4 148 B9R1.50 BrC1CCCCCCC1 PH011377 [1,0,0,1,0,0|1,0,1]=4 149 B9R1.50 OC1CCCCCOC1 T168815 [1,0,0,1,0,0|1,0,1]=4 150 B9R1.69 CC1CC(CCC1O)O PH007017 [1,0,0,1,0,0|1,0,1]=4 151 B9R1.75 O=C(CCCl)NC1CC1 CBR00331 [1,0,0,1,0,0|2,0,0]=4 152 B9R1.90 CCC1NC(=O)C1CC T173827 [1,0,0,1,0,0|1,0,0]=3 153 B9R1.134 CCCC1(CCCC1)O S416991 [1,0,0,1,0,0|0,0,1]=3 154 B9R1.134 NCCC1(CCCC1)O CBR00021 [1,0,0,1,0,0|1,0,1]=4 155 B9R1.183 CCOC(=O)C1CC1C R425907 [1,0,0,1,0,0|1,0,0]=3 156 B9R1.183 CCOC(=O)C1OC1C S462349 [1,0,0,1,0,0|2,0,0]=4 157 B9R1.3 CC1CCCC(=O)C1C CDS023514 [1,0,0,1,0,0|1,0,0]=3 158 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,0,0,1,0,0|2,0,0]=4 159 B9R1.5 O=C1CCCCCC1=O PH003588 [1,0,0,1,0,0|0,0,2]=4 160 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [1,0,0,1,0,0|0,0,2]=4 161 B9R1.11 CCC(=O)C1=CCCC1 T246662 [1,0,0,1,0,0|1,0,1]=4 162 B9R1.11 CCC(=O)C1CCOC1 CDS024301 [1,0,0,1,0,0|2,0,0]=4 163 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [1,0,0,1,0,0|2,0,0]=4 164 B9R1.11 COC(=O)C1CCCN1 CDS003215 [1,0,0,1,0,0|2,0,0]=4 165 B9R1.11 COC(=O)C1CCCN1 CDS004943 [1,0,0,1,0,0|2,0,0]=4 166 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [1,0,0,1,0,0|2,0,0]=4 167 B9R1.74 CCOC(=O)C1(CC1)C PH015344 [1,0,0,1,0,0|2,0,0]=4 168 B9R1.74 CCOC(=O)C1(CC1)N MNO000004 [1,0,0,1,0,0|2,0,0]=4 169 B9R1.186 COC(=O)C1(CCC1)N CDS020914 [1,0,0,1,0,0|2,0,0]=4 170 B9R1.202 C[C@@]1(CCCC1=O)CO T218286 [1,0,0,1,0,0|2,0,0]=4 171 B11R1.30 CCOC(=O)CC1CCCC1 S433101 [0,0,0,1,0,1|2,0,0]=4 172 B11R1.30 CNCC(=O)NC1CCCC1 PH017395 [0,0,0,1,0,1|2,0,0]=4 173 B11R1.15 CCCC(=O)N1CCC(C1)N PH015378 [0,1,0,1,0,0|2,0,0]=4 174 B11R1.16 CCCC(=O)C1CCNCC1 CBR00415 [0,1,0,1,0,0|1,0,0]=3 175 B11R1.16 CCCC(O)C1CCCCC1 S447005 [0,1,0,1,0,0|1,0,1]=4 176 B11R1.16 CCOC(=O)C1CNCCO1 CDS014275 [0,1,0,1,0,0|1,0,0]=3 177 B11R1.16 CCOC(=O)[C@@H]1CCCCN1 CDS003427 [0,1,0,1,0,0|2,0,0]=4 178 B11R1.17 CCCCC1CCCCC1O S359122 [0,1,0,1,0,0|1,0,1]=4 179 B11R1.381 CCC1CNCCC(=O)N1C PH018620 [0,1,0,1,0,0|2,0,0]=4 180 B11R1.381 CCN1CCCC[C@@H](C1=O)N CDS006876 [0,1,0,1,0,0|2,0,0]=4 181 B11R1.819 CCOC(=O)C1(CCCC1)C PH014835 [0,1,0,1,0,0|2,0,0]=4 182 B11R1.819 CCOC(=O)C1(CCCC1)O CDS020968 [0,1,0,1,0,0|1,0,0]=3 183 B11R1.86 CN(C)CC1CCCCC1=O S703451 [0,1,0,1,0,0|2,0,0]=4 184 B11R1.86 CN(C)CC1CCCCC1=O S935484 [0,1,0,1,0,0|2,0,0]=4 185 B11R1.561 CC1CCCC(CC1=O)(C)C T187402 [0,1,0,1,0,0|1,0,0]=3 186 B11R1.26 O=C\1CCCCCC/C1=C\O R238813 [0,1,0,1,0,0|0,0,1]=3 187 B11R1.26 OCC1CCCCCCC1O T232882 [0,1,0,1,0,0|0,0,2]=4 188 B11R1.41 CCCC\1CCCC/C1=N\O PH008814 [0,1,0,1,0,0|1,0,1]=4 189 B11R1.817 CCOC(=O)C1OC1(C)CC S374415 [0,1,0,1,0,0|1,0,0]=3 190 B11R2.106 [C@@H]12CCCC(=C)[C@@H]1CCC2 T172464 [0,0,0,2,0,0|2,0,0]=4 191 B11R2.106 [C@@H]12CCCC(=O)[C@@H]1CCC2 T167339 [0,0,0,2,0,0|1,0,0]=3 192 B11R2.106 [C@@H]12CCC[C@H]([C@@H]1CCC2)O T167320 [0,0,0,2,0,0|1,0,1]=4 193 B11R2.130 [C@H]1(C(=CC2CCC1C2)Br)O T188255 [0,0,0,2,0,0|1,0,1]=4 194 B11R2.367 CC1C(=O)C2CCN1CC2 PH008842 [0,0,0,2,0,0|2,0,0]=4 195 B11R2.531 [C@H]12CCC(=O)C([C@H]1CC2)C T181080 [0,0,0,2,0,0|1,0,0]=3 196 B11R2.20 C1CCC2CCCN=C2C1 PH001359 [0,0,0,2,0,0|2,0,0]=4 197 B11R2.357 IC1CCC2CCCC1O2 T173398 [0,0,0,2,0,0|1,0,1]=4 198 B11R2.8 [C@@H]12CCC[C@@H]1[C@@H](C(=O)C2)C T298115 [0,0,0,2,0,0|1,0,0]=3 199 B11R2.474 O=C1CCCC2CCC1O2 T173460 [0,0,0,2,0,0|0,0,0]=2 200 B11R2.513 [C@@H]12CCCCCC(=O)C1C2 T172456 [0,0,0,2,0,0|1,0,0]=3 201 B11R2.513 [C@@H]12CCCCCC(=O)[C@@H]1C2 T172480 [0,0,0,2,0,0|1,0,0]=3 202 B11R2.3 O=C1CCCC12CCCS2 T251763 [0,0,0,2,0,0|0,1,0]=3