@MOLECULE 85754736 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5099 -1.2117 -0.3102 O.3 1 noname -0.2898 2 O2 -2.0068 0.9321 -0.3680 O.2 1 noname -0.2686 3 N1 0.0194 -0.0253 -0.2640 N.3 1 noname 0.0755 4 N2 1.1310 2.4663 -0.1669 N.2 1 noname -0.2068 5 C1 -1.4367 3.9057 1.1493 C.3 1 noname -0.0414 6 C2 -1.0550 3.5116 -0.2790 C.3 1 noname -0.0030 7 C3 2.2054 -1.0706 -0.1519 C.3 1 noname -0.0073 8 C4 -0.1996 2.3289 -0.2454 C.2 1 noname 0.1065 9 C5 1.3501 0.1122 -0.1855 C.2 1 noname 0.0019 10 C6 -2.3330 5.1451 1.1140 C.3 1 noname -0.0624 11 C7 -0.1695 4.2152 1.9489 C.3 1 noname -0.0624 12 C8 -0.7656 1.0603 -0.2948 C.2 1 noname 0.1040 13 C9 1.9160 1.3808 -0.1361 C.2 1 noname 0.0297 14 C10 2.4212 -1.5028 1.2998 C.3 1 noname -0.0576 15 C11 3.5555 -0.7420 -0.7923 C.3 1 noname -0.0576 16 H1 -1.9728 3.0829 1.6222 H 1 noname 0.0301 17 H2 -1.9577 3.2911 -0.8486 H 1 noname 0.0336 18 H3 -0.5188 4.3344 -0.7519 H 1 noname 0.0336 19 H4 1.7283 -1.8798 -0.7048 H 1 noname 0.0358 20 H5 -2.6050 5.4259 2.1316 H 1 noname 0.0233 21 H6 -0.4415 4.4960 2.9664 H 1 noname 0.0233 22 H7 0.3666 5.0380 1.4759 H 1 noname 0.0233 23 H8 0.4691 3.3322 1.9739 H 1 noname 0.0233 24 H9 -3.2358 4.9246 0.5444 H 1 noname 0.0233 25 H10 -1.7969 5.9679 0.6411 H 1 noname 0.0233 26 H11 2.9289 1.4854 -0.0764 H 1 noname 0.0854 27 H12 3.0598 -2.3858 1.3249 H 1 noname 0.0237 28 H13 1.4594 -1.7369 1.7561 H 1 noname 0.0237 29 H14 2.8983 -0.6936 1.8528 H 1 noname 0.0237 30 H15 4.1941 -1.6250 -0.7672 H 1 noname 0.0237 31 H16 3.4017 -0.4340 -1.8265 H 1 noname 0.0237 32 H17 4.0325 0.0672 -0.2394 H 1 noname 0.0237 33 H18 -0.6960 -1.5221 0.6006 H 1 noname 0.2388 @BOND 1 1 3 1 2 1 33 1 3 2 12 2 4 3 9 1 5 3 12 1 6 4 8 2 7 4 13 1 8 5 6 1 9 5 10 1 10 5 11 1 11 5 16 1 12 6 8 1 13 6 17 1 14 6 18 1 15 7 9 1 16 7 14 1 17 7 15 1 18 7 19 1 19 8 12 1 20 9 13 2 21 10 20 1 22 10 24 1 23 10 25 1 24 11 21 1 25 11 22 1 26 11 23 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @SUBSTRUCTURE 1 noname 1