@MOLECULE 87444617 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.0417 1.0046 2.8918 O.2 1 noname -0.1867 2 N1 2.7703 0.4787 1.8883 N.2 1 noname -0.0264 3 C1 0.2865 0.4793 -1.0375 C.3 1 noname -0.0293 4 C2 0.5718 2.8999 -0.1583 C.3 1 noname -0.0293 5 C3 1.5942 0.9065 1.1339 C.3 1 noname 0.1039 6 C4 -0.9877 1.2075 1.1128 C.3 1 noname -0.0379 7 C5 0.5231 1.9857 -1.4386 C.3 1 noname -0.0422 8 C6 1.4966 0.0188 -0.1546 C.3 1 noname -0.0188 9 C7 1.7785 2.4086 0.7118 C.3 1 noname -0.0188 10 C8 -0.7499 2.7122 0.6977 C.3 1 noname -0.0448 11 C9 -1.0349 0.3181 -0.1869 C.3 1 noname -0.0448 12 C10 0.2612 0.7499 1.9500 C.3 1 noname -0.0214 13 C11 0.2122 -0.3917 -2.2912 C.3 1 noname -0.0595 14 C12 0.7769 4.3646 -0.5501 C.3 1 noname -0.0595 15 H1 -1.9023 1.0969 1.6954 H 1 noname 0.0304 16 H2 -0.2831 2.3186 -2.0923 H 1 noname 0.0278 17 H3 1.4495 2.0879 -2.0038 H 1 noname 0.0278 18 H4 1.8596 3.0294 1.6041 H 1 noname 0.0298 19 H5 2.7000 2.5140 0.1392 H 1 noname 0.0298 20 H6 1.3611 -1.0241 0.1320 H 1 noname 0.0298 21 H7 2.4180 0.1199 -0.7282 H 1 noname 0.0298 22 H8 -1.8943 0.6054 -0.7928 H 1 noname 0.0275 23 H9 -1.1702 -0.7267 0.0927 H 1 noname 0.0275 24 H10 -1.6064 3.0714 0.1272 H 1 noname 0.0275 25 H11 -0.6907 3.3300 1.5938 H 1 noname 0.0275 26 H12 0.1375 -0.2914 2.2474 H 1 noname 0.0295 27 H13 0.3200 1.3613 2.8504 H 1 noname 0.0295 28 H14 0.8078 4.9802 0.3488 H 1 noname 0.0236 29 H15 -0.0473 4.6897 -1.1850 H 1 noname 0.0236 30 H16 1.7163 4.4672 -1.0933 H 1 noname 0.0236 31 H17 0.0486 -1.4301 -2.0030 H 1 noname 0.0236 32 H18 -0.6123 -0.0548 -2.9194 H 1 noname 0.0236 33 H19 1.1475 -0.3114 -2.8453 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 5 1 3 3 7 1 4 3 8 1 5 3 11 1 6 3 13 1 7 4 7 1 8 4 9 1 9 4 10 1 10 4 14 1 11 5 8 1 12 5 9 1 13 5 12 1 14 6 10 1 15 6 11 1 16 6 12 1 17 6 15 1 18 7 16 1 19 7 17 1 20 8 20 1 21 8 21 1 22 9 18 1 23 9 19 1 24 10 24 1 25 10 25 1 26 11 22 1 27 11 23 1 28 12 26 1 29 12 27 1 30 13 31 1 31 13 32 1 32 13 33 1 33 14 28 1 34 14 29 1 35 14 30 1 @SUBSTRUCTURE 1 noname 1