@MOLECULE 50194876 46 47 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2563 -1.4315 -0.7448 S 1 noname -0.0324 2 O1 -0.4052 -2.8193 0.0167 O.2 1 noname -0.1968 3 O2 -0.2179 -1.6891 -2.3134 O.2 1 noname -0.1968 4 C1 1.2100 -0.6573 -0.2515 C.2 1 noname 0.0134 5 C2 -1.6570 -0.3742 -0.3445 C.3 1 noname 0.0505 6 C3 1.2642 0.7696 -0.2748 C.2 1 noname 0.0143 7 C4 2.3049 -1.4777 0.1583 C.2 1 noname 0.0143 8 C5 2.4720 1.4110 0.1428 C.2 1 noname -0.0288 9 C6 3.5139 -0.8388 0.5763 C.2 1 noname -0.0288 10 C7 3.5776 0.5984 0.5755 C.2 1 noname -0.0140 11 C8 4.8007 1.2496 1.0152 C.3 1 noname 0.0282 12 N1 5.5893 1.3827 -0.1889 N.3 1 noname -0.0654 13 C9 6.8607 2.0283 0.1058 C.2 1 noname 0.0417 14 O3 7.2227 2.4142 1.2383 O.2 1 noname -0.2851 15 C10 7.6582 2.1602 -1.1262 C.2 1 noname 0.0498 16 N2 8.9013 2.7601 -1.0009 N.2 1 noname -0.2370 17 C11 7.2190 1.7076 -2.4196 C.2 1 noname 0.0134 18 C12 9.7819 2.9683 -2.0363 C.2 1 noname 0.0520 19 C13 8.1030 1.9065 -3.5120 C.2 1 noname 0.0374 20 C14 9.3637 2.5268 -3.3225 C.2 1 noname 0.0267 21 C15 11.0772 3.6085 -1.8268 C.3 1 noname 0.0003 22 N3 7.7416 1.5029 -4.7376 N.3 1 noname -0.1406 23 C16 10.1471 2.6943 -4.3362 C.1 1 noname 0.0754 24 C17 10.8656 5.0162 -1.2659 C.3 1 noname 0.0390 25 N4 10.8431 2.8430 -5.2369 N.1 1 noname -0.1803 26 C18 12.1609 5.6564 -1.0565 C.2 1 noname 0.1350 27 O4 12.2171 6.8191 -0.6008 O.2 1 noname -0.2558 28 O5 13.2980 4.9928 -1.3549 O.3 1 noname -0.2188 29 H1 -1.7574 -0.2985 0.7382 H 1 noname 0.0430 30 H2 -1.4948 0.6184 -0.7647 H 1 noname 0.0430 31 H3 -2.5671 -0.8023 -0.7647 H 1 noname 0.0430 32 H4 0.4050 1.3545 -0.6031 H 1 noname 0.0638 33 H5 2.2198 -2.5643 0.1521 H 1 noname 0.0638 34 H6 2.5484 2.4982 0.1315 H 1 noname 0.0626 35 H7 4.3703 -1.4359 0.8896 H 1 noname 0.0626 36 H8 4.5433 2.2522 1.3566 H 1 noname 0.0483 37 H9 5.3248 0.5647 1.6818 H 1 noname 0.0483 38 H10 5.2947 1.0702 -1.1030 H 1 noname 0.1317 39 H11 6.2500 1.2305 -2.5667 H 1 noname 0.0664 40 H12 11.5815 3.0209 -1.0597 H 1 noname 0.0338 41 H13 11.5239 3.7119 -2.8157 H 1 noname 0.0338 42 H14 6.7665 1.3509 -4.9522 H 1 noname 0.1243 43 H15 8.4444 1.3509 -5.4469 H 1 noname 0.1243 44 H16 10.3613 5.6039 -2.0330 H 1 noname 0.0376 45 H17 10.4189 4.9129 -0.2770 H 1 noname 0.0376 46 H18 13.7404 4.7346 -0.5430 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 22 1 23 19 20 1 24 20 23 1 25 21 24 1 26 23 25 3 27 24 26 1 28 26 27 2 29 26 28 1 30 5 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 8 34 1 36 9 35 1 37 11 36 1 38 11 37 1 39 12 38 1 40 17 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 24 44 1 46 24 45 1 47 28 46 1 @SUBSTRUCTURE 1 noname 1