@MOLECULE 77668503 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 6.6040 3.2031 0.6669 S 1 noname 0.0386 2 O1 5.4452 3.6088 -0.4944 O.3 1 noname -0.0953 3 O2 6.4606 1.8207 -2.7193 O.2 1 noname -0.2737 4 O3 5.2600 6.3469 -6.1600 O.2 1 noname -0.2905 5 O4 6.4776 4.2579 1.9813 O.3 1 noname -0.1109 6 O5 6.3611 1.7110 1.1594 O.2 1 noname -0.1208 7 O6 8.0562 3.3213 0.0303 O.2 1 noname -0.1208 8 N1 6.7532 3.9644 -3.8646 N.3 1 noname -0.0386 9 N2 6.0396 3.9511 -1.5986 N.3 1 noname 0.0997 10 N3 6.6962 4.4880 -6.7268 N.3 1 noname -0.0723 11 N4 9.9968 5.5609 -8.7324 N.3 1 noname -0.3165 12 C1 6.4789 5.3029 -2.0004 C.3 1 noname 0.0602 13 C2 5.5065 4.4912 -4.5631 C.3 1 noname 0.0921 14 C3 7.5103 4.9823 -3.0914 C.3 1 noname 0.0266 15 C4 5.3275 6.1699 -2.6002 C.3 1 noname -0.0313 16 C5 4.5636 5.4507 -3.7554 C.3 1 noname -0.0269 17 C6 6.4228 3.0701 -2.7255 C.2 1 noname 0.0288 18 C7 5.7659 5.2427 -5.8642 C.2 1 noname 0.0471 19 C8 7.1582 5.3794 -7.8277 C.3 1 noname 0.0165 20 C9 7.6820 4.4664 -8.9884 C.3 1 noname -0.0246 21 C10 8.1438 6.4943 -7.3284 C.3 1 noname -0.0246 22 C11 9.0205 4.9043 -9.6555 C.3 1 noname -0.0033 23 C12 9.6180 6.0680 -7.3890 C.3 1 noname -0.0033 24 H1 6.9394 5.8338 -1.1647 H 1 noname 0.0512 25 H2 4.9149 3.6509 -4.9281 H 1 noname 0.0569 26 H3 7.6699 5.8647 -3.7111 H 1 noname 0.0453 27 H4 8.3983 4.5410 -2.6388 H 1 noname 0.0453 28 H5 4.6248 6.4369 -1.8109 H 1 noname 0.0285 29 H6 5.7882 7.0845 -2.9733 H 1 noname 0.0285 30 H7 3.7327 4.8797 -3.3412 H 1 noname 0.0288 31 H8 4.1019 6.1808 -4.4202 H 1 noname 0.0288 32 H9 6.2971 5.9705 -8.1395 H 1 noname 0.0470 33 H10 6.9628 3.5643 -6.5981 H 1 noname 0.1313 34 H11 7.8882 6.7741 -6.3064 H 1 noname 0.0295 35 H12 8.0357 7.3334 -8.0157 H 1 noname 0.0295 36 H13 6.9100 4.3703 -9.7518 H 1 noname 0.0295 37 H14 7.8914 3.5019 -8.5257 H 1 noname 0.0295 38 H15 9.8036 5.2950 -6.6432 H 1 noname 0.0428 39 H16 10.2645 6.8968 -7.1004 H 1 noname 0.0428 40 H17 8.8086 5.5690 -10.4929 H 1 noname 0.0428 41 H18 9.4912 4.0384 -10.1211 H 1 noname 0.0428 42 H19 10.8345 4.9808 -8.6538 H 1 noname 0.1222 43 H20 6.3996 3.7504 2.7925 H 1 noname 0.2409 @BOND 1 1 2 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 9 1 6 3 17 2 7 4 18 2 8 5 43 1 9 8 13 1 10 8 14 1 11 8 17 1 12 9 12 1 13 9 17 1 14 10 18 1 15 10 19 1 16 10 33 1 17 11 22 1 18 11 23 1 19 11 42 1 20 12 14 1 21 12 15 1 22 12 24 1 23 13 16 1 24 13 18 1 25 13 25 1 26 14 26 1 27 14 27 1 28 15 16 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 19 20 1 34 19 21 1 35 19 32 1 36 20 22 1 37 20 36 1 38 20 37 1 39 21 23 1 40 21 34 1 41 21 35 1 42 22 40 1 43 22 41 1 44 23 38 1 45 23 39 1 @SUBSTRUCTURE 1 noname 1