@MOLECULE 72941693 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.4183 2.8077 -0.3254 O.2 1 noname -0.2883 2 O2 4.8956 0.4802 -1.1983 O.3 1 noname -0.2138 3 O3 3.5848 -0.7604 -2.4383 O.2 1 noname -0.2493 4 O4 1.0320 6.7414 2.8165 O.3 1 noname -0.2024 5 O5 0.7045 7.3206 0.6636 O.2 1 noname -0.2478 6 N1 2.3561 2.1157 -1.0384 N.3 1 noname -0.0531 7 N2 2.1096 4.3102 1.6281 N.3 1 noname -0.2949 8 C1 0.5047 1.7436 -2.5680 C.3 1 noname -0.0232 9 C2 0.9111 1.9132 -1.0623 C.3 1 noname 0.0209 10 C3 1.7919 1.2233 -3.2209 C.3 1 noname -0.0231 11 C4 2.9485 1.5820 -2.2556 C.3 1 noname 0.1034 12 C5 -0.0331 3.0056 -3.3378 C.3 1 noname -0.0488 13 C6 -0.0588 2.9290 -0.3639 C.3 1 noname -0.0367 14 C7 0.1669 4.3096 -2.5648 C.3 1 noname -0.0529 15 C8 -0.4385 4.2306 -1.1523 C.3 1 noname -0.0518 16 C9 3.2142 2.6317 -0.0117 C.2 1 noname 0.0551 17 C10 3.8078 0.3912 -1.9832 C.2 1 noname 0.1441 18 C11 2.8708 3.0288 1.4197 C.3 1 noname 0.0794 19 C12 4.0736 3.1549 2.4077 C.3 1 noname -0.0412 20 C13 2.4215 5.6532 1.0534 C.3 1 noname 0.0945 21 C14 2.5081 5.6977 -0.5110 C.3 1 noname -0.0284 22 C15 1.3467 6.6108 1.4921 C.2 1 noname 0.1489 23 C16 3.8137 5.5407 -1.2948 C.3 1 noname -0.0541 24 C17 3.5386 5.7111 -2.7933 C.3 1 noname -0.0653 25 C18 -0.1667 7.3527 3.3263 C.3 1 noname 0.0536 26 C19 -0.8721 6.3165 4.2064 C.3 1 noname -0.0409 27 H1 -0.2784 0.9782 -2.5981 H 1 noname 0.0319 28 H2 0.7671 0.9653 -0.5083 H 1 noname 0.0475 29 H3 1.6397 0.1603 -3.3838 H 1 noname 0.0291 30 H4 1.9916 1.6379 -4.2073 H 1 noname 0.0291 31 H5 3.5349 2.3757 -2.7403 H 1 noname 0.0580 32 H6 -1.0908 2.8908 -3.5394 H 1 noname 0.0270 33 H7 0.4357 3.1486 -4.3144 H 1 noname 0.0270 34 H8 -1.0106 2.4354 -0.0399 H 1 noname 0.0283 35 H9 0.4179 3.1818 0.5582 H 1 noname 0.0283 36 H10 -0.2244 5.1658 -3.1299 H 1 noname 0.0267 37 H11 1.2243 4.4350 -2.4839 H 1 noname 0.0267 38 H12 -1.5304 4.2862 -1.2721 H 1 noname 0.0267 39 H13 -0.1582 5.1152 -0.5814 H 1 noname 0.0267 40 H14 2.3281 2.1740 1.8435 H 1 noname 0.0559 41 H15 1.0907 4.1578 1.7014 H 1 noname 0.1237 42 H16 4.6981 2.2645 2.3352 H 1 noname 0.0251 43 H17 3.6982 3.2535 3.4263 H 1 noname 0.0251 44 H18 4.6638 4.0346 2.1512 H 1 noname 0.0251 45 H19 5.4195 -0.3074 -0.9640 H 1 noname 0.2213 46 H20 3.3640 5.9525 1.5303 H 1 noname 0.0574 47 H21 1.7482 5.0416 -0.9357 H 1 noname 0.0288 48 H22 2.1894 6.7035 -0.7847 H 1 noname 0.0288 49 H23 4.2303 4.5501 -1.1122 H 1 noname 0.0264 50 H24 4.5390 6.2740 -0.9423 H 1 noname 0.0264 51 H25 4.4698 5.5989 -3.3487 H 1 noname 0.0230 52 H26 2.8268 4.9533 -3.1205 H 1 noname 0.0230 53 H27 3.1237 6.7024 -2.9761 H 1 noname 0.0230 54 H28 -0.8167 7.6263 2.4952 H 1 noname 0.0570 55 H29 0.0842 8.2138 3.9456 H 1 noname 0.0570 56 H30 -1.7881 6.7469 4.6112 H 1 noname 0.0254 57 H31 -1.1165 5.4382 3.6089 H 1 noname 0.0254 58 H32 -0.2138 6.0270 5.0255 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 27 1 18 9 13 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 18 1 37 18 19 1 38 18 40 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 22 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 26 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1