@MOLECULE 71586840 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.5023 4.1983 -2.1772 O.3 1 noname -0.2795 2 N1 -1.8647 0.0385 1.7865 N.3 1 noname -0.1538 3 N2 1.3088 0.7385 0.3495 N.2 1 noname -0.2259 4 C1 -0.7230 1.3316 -0.3143 C.2 1 noname 0.0151 5 C2 -2.1893 1.4398 -0.2933 C.3 1 noname -0.0121 6 C3 0.0401 0.6678 0.6095 C.2 1 noname 0.0079 7 C4 0.1574 2.0282 -1.0686 C.2 1 noname 0.0051 8 C5 -2.8213 0.6710 0.9036 C.3 1 noname 0.0039 9 C6 -0.5266 0.0487 1.6581 C.2 1 noname -0.0834 10 C7 1.4415 1.6276 -0.6047 C.2 1 noname 0.0231 11 C8 -0.0387 3.1267 -1.9635 C.2 1 noname -0.0190 12 C9 2.6231 2.2987 -1.0161 C.2 1 noname 0.0216 13 C10 0.2919 -0.5983 2.6360 C.3 1 noname -0.0275 14 C11 2.4284 3.4573 -1.8304 C.2 1 noname -0.0236 15 C12 1.1370 3.8578 -2.2895 C.2 1 noname -0.0142 16 C13 3.7192 5.2043 -1.1988 C.3 1 noname 0.0505 17 C14 4.9362 6.0441 -1.5919 C.3 1 noname -0.0410 18 H1 -2.5955 1.0538 -1.2283 H 1 noname 0.0330 19 H2 -2.4283 2.5028 -0.2617 H 1 noname 0.0330 20 H3 -3.5185 -0.0775 0.5272 H 1 noname 0.0435 21 H4 -3.4500 1.3507 1.4787 H 1 noname 0.0435 22 H5 -2.1026 0.2254 2.7081 H 1 noname 0.1278 23 H6 -0.9552 3.3682 -2.3406 H 1 noname 0.0630 24 H7 3.5522 1.9746 -0.7475 H 1 noname 0.0673 25 H8 0.0401 -1.6581 2.6770 H 1 noname 0.0290 26 H9 0.1182 -0.1456 3.6122 H 1 noname 0.0290 27 H10 1.3414 -0.4845 2.3643 H 1 noname 0.0290 28 H11 1.0551 4.6934 -2.8687 H 1 noname 0.0650 29 H12 2.8401 5.8457 -1.1361 H 1 noname 0.0568 30 H13 3.8977 4.7369 -0.2304 H 1 noname 0.0568 31 H14 5.1027 6.8163 -0.8408 H 1 noname 0.0254 32 H15 4.7577 6.5115 -2.5602 H 1 noname 0.0254 33 H16 5.8153 5.4027 -1.6545 H 1 noname 0.0254 @BOND 1 1 14 1 2 1 16 1 3 2 8 1 4 2 9 1 5 2 22 1 6 3 6 1 7 3 10 2 8 4 5 1 9 4 6 1 10 4 7 2 11 5 8 1 12 5 18 1 13 5 19 1 14 6 9 2 15 7 10 1 16 7 11 1 17 8 20 1 18 8 21 1 19 9 13 1 20 10 12 1 21 11 15 2 22 11 23 1 23 12 14 2 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 15 1 29 15 28 1 30 16 17 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 @SUBSTRUCTURE 1 noname 1