@MOLECULE 125455 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 4.9020 7.2655 -6.9079 S 1 noname -0.0613 2 O1 4.6255 8.2073 -5.6571 O.2 1 noname -0.1932 3 O2 5.9489 6.1396 -6.5024 O.2 1 noname -0.1932 4 N1 3.4202 6.5223 -7.4097 N.3 1 noname 0.0110 5 C1 5.5698 8.2463 -8.2615 C.3 1 noname 0.0604 6 C2 2.7518 5.9020 -6.2314 C.3 1 noname 0.0290 7 C3 3.6664 5.6927 -8.6113 C.3 1 noname 0.0290 8 C4 2.7771 4.3381 -6.1842 C.3 1 noname 0.0130 9 C5 2.7046 4.4769 -8.7378 C.3 1 noname 0.0130 10 N2 2.7332 3.5910 -7.5172 N.3 1 noname -0.2938 11 C6 3.6058 2.3643 -7.7056 C.3 1 noname 0.0337 12 C7 3.7367 1.5425 -6.4845 C.2 1 noname -0.0285 13 C8 3.4021 1.5128 -9.0214 C.3 1 noname -0.0453 14 C9 4.7394 1.7730 -5.4991 C.2 1 noname 0.0181 15 C10 2.7939 0.5351 -6.2250 C.2 1 noname 0.0038 16 N3 4.7454 1.0312 -4.3485 N.2 1 noname -0.2457 17 C11 2.8374 -0.2786 -5.0912 C.2 1 noname 0.0129 18 C12 3.8465 0.0291 -4.1145 C.2 1 noname 0.0633 19 C13 1.8033 -1.2370 -5.1212 C.2 1 noname 0.0827 20 N4 4.0650 -0.6037 -2.9146 N.3 1 noname 0.0092 21 N5 1.6654 -2.1276 -6.1657 N.2 1 noname -0.2172 22 N6 0.8704 -1.1893 -4.1273 N.2 1 noname -0.2386 23 C14 3.4809 -1.7361 -2.4894 C.2 1 noname -0.0181 24 C15 0.6054 -2.9751 -6.2047 C.2 1 noname 0.0964 25 C16 -0.1932 -2.0305 -4.1555 C.2 1 noname 0.0686 26 C17 3.6881 -2.9481 -3.2074 C.2 1 noname -0.0048 27 C18 2.5548 -1.6090 -1.4116 C.2 1 noname -0.0458 28 N7 -0.3101 -2.9181 -5.1884 N.2 1 noname -0.2274 29 N8 0.4590 -3.8456 -7.2128 N.3 1 noname -0.0771 30 C19 -1.1988 -1.9886 -3.0978 C.3 1 noname 0.0696 31 C20 2.7705 -3.9933 -2.9447 C.2 1 noname 0.0262 32 C21 1.6595 -2.6690 -1.1164 C.2 1 noname -0.0373 33 N9 2.7975 -5.1127 -3.7222 N.2 1 noname -0.2621 34 C22 1.7368 -3.8152 -1.9458 C.2 1 noname -0.0104 35 C23 1.8274 -6.0818 -3.6480 C.2 1 noname -0.0123 36 C24 0.7292 -4.8192 -1.8676 C.2 1 noname -0.0375 37 C25 0.7582 -5.9465 -2.7262 C.2 1 noname -0.0455 38 H1 5.9524 7.5825 -9.0369 H 1 noname 0.0440 39 H2 4.7826 8.8751 -8.6774 H 1 noname 0.0440 40 H3 6.3789 8.8751 -7.8899 H 1 noname 0.0440 41 H4 3.3339 6.2454 -5.3763 H 1 noname 0.0458 42 H5 1.7051 6.1902 -6.3293 H 1 noname 0.0458 43 H6 3.4556 6.3503 -9.4546 H 1 noname 0.0458 44 H7 4.6690 5.2883 -8.4728 H 1 noname 0.0458 45 H8 3.7438 4.0748 -5.7547 H 1 noname 0.0444 46 H9 1.8576 4.0466 -5.6766 H 1 noname 0.0444 47 H10 1.6932 4.8808 -8.7827 H 1 noname 0.0444 48 H11 3.0827 3.8620 -9.5545 H 1 noname 0.0444 49 H12 4.5876 2.8278 -7.8029 H 1 noname 0.0515 50 H13 3.4399 0.4513 -8.7768 H 1 noname 0.0250 51 H14 2.4334 1.7500 -9.4613 H 1 noname 0.0250 52 H15 4.1924 1.7500 -9.7337 H 1 noname 0.0250 53 H16 5.5142 2.5289 -5.6275 H 1 noname 0.0843 54 H17 1.9869 0.3766 -6.9404 H 1 noname 0.0635 55 H18 4.7283 -0.1908 -2.2745 H 1 noname 0.1357 56 H19 4.5045 -3.0693 -3.9192 H 1 noname 0.0662 57 H20 2.5313 -0.6992 -0.8117 H 1 noname 0.0639 58 H21 -0.4618 -4.1737 -7.4670 H 1 noname 0.1273 59 H22 1.2694 -4.1737 -7.7185 H 1 noname 0.1273 60 H23 -1.4694 -3.0053 -2.8132 H 1 noname 0.0312 61 H24 -0.7939 -1.4645 -2.2321 H 1 noname 0.0312 62 H25 -2.0839 -1.4645 -3.4586 H 1 noname 0.0312 63 H26 0.9476 -2.6059 -0.2934 H 1 noname 0.0630 64 H27 1.9048 -6.9443 -4.3100 H 1 noname 0.0839 65 H28 -0.0763 -4.7234 -1.1397 H 1 noname 0.0630 66 H29 -0.0298 -6.6981 -2.6782 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 31 34 1 37 32 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 11 49 1 54 13 50 1 55 13 51 1 56 13 52 1 57 14 53 1 58 15 54 1 59 20 55 1 60 26 56 1 61 27 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 30 62 1 67 32 63 1 68 35 64 1 69 36 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1