@MOLECULE 50400354 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3656 2.4187 3.0794 O.2 1 noname -0.2512 2 C1 -1.3460 3.5628 2.5763 C.2 1 noname 0.0539 3 O2 -1.2857 4.6501 3.3741 O.3 1 noname -0.1958 4 N1 -1.3849 3.7100 1.2449 N.3 1 noname -0.0246 5 C2 -1.8599 4.6111 4.6722 C.3 1 noname 0.0710 6 C3 -1.3651 5.0423 0.5677 C.3 1 noname 0.0381 7 C4 -1.4519 2.5644 0.3014 C.3 1 noname 0.0140 8 C5 -1.6549 5.9615 5.3615 C.3 1 noname -0.0357 9 C6 -3.3574 4.3185 4.5588 C.3 1 noname -0.0357 10 C7 -1.1863 3.5110 5.4950 C.3 1 noname -0.0357 11 C8 -2.3833 5.1637 -0.5250 C.2 1 noname 0.0030 12 C9 -2.7490 2.6272 -0.5463 C.3 1 noname 0.0035 13 C10 -2.7885 6.3734 -1.1478 C.2 1 noname 0.0527 14 C11 -3.0430 4.0035 -1.0156 C.2 1 noname 0.0277 15 N2 -3.7582 6.3949 -2.1220 N.2 1 noname -0.2297 16 N3 -2.3390 7.5794 -0.7400 N.3 1 noname -0.0901 17 N4 -4.0124 4.1144 -1.9644 N.2 1 noname -0.2501 18 C12 -4.3997 5.2798 -2.5396 C.2 1 noname 0.0717 19 C13 -1.1055 8.1565 -1.2094 C.3 1 noname 0.0281 20 C14 -3.2393 8.3502 0.0536 C.3 1 noname 0.0281 21 C15 -5.3995 5.3258 -3.5041 C.2 1 noname -0.0186 22 C16 -1.2226 9.7028 -1.5346 C.3 1 noname 0.0599 23 C17 -3.6399 9.6493 -0.7149 C.3 1 noname 0.0599 24 C18 -6.0332 4.1553 -3.9045 C.2 1 noname -0.0123 25 C19 -5.7657 6.5423 -4.0681 C.2 1 noname -0.0123 26 O3 -2.5743 10.2732 -1.4958 O.3 1 noname -0.3786 27 C20 -7.0331 4.2012 -4.8690 C.2 1 noname -0.0223 28 C21 -6.7656 6.5883 -5.0326 C.2 1 noname -0.0223 29 C22 -7.3993 5.4177 -5.4330 C.2 1 noname -0.0037 30 N5 -8.3632 5.4620 -6.3628 N.3 1 noname -0.1344 31 C23 -9.3547 4.5608 -6.3435 C.2 1 noname 0.0382 32 O4 -10.2539 4.6021 -7.2108 O.2 1 noname -0.2747 33 N6 -9.3823 3.6153 -5.3943 N.3 1 noname -0.0587 34 C24 -10.4256 2.6670 -5.3739 C.3 1 noname 0.0011 35 C25 -10.2210 1.7089 -4.1988 C.3 1 noname -0.0521 36 H1 -1.6516 5.7687 1.3282 H 1 noname 0.0488 37 H2 -0.3921 5.1166 0.0821 H 1 noname 0.0488 38 H3 -0.6124 2.6944 -0.3816 H 1 noname 0.0440 39 H4 -1.5150 1.6719 0.9238 H 1 noname 0.0440 40 H5 -1.6757 5.8245 6.4426 H 1 noname 0.0259 41 H6 -0.6916 6.3775 5.0664 H 1 noname 0.0259 42 H7 -2.4514 6.6447 5.0664 H 1 noname 0.0259 43 H8 -3.7878 4.2344 5.5567 H 1 noname 0.0259 44 H9 -3.8463 5.1298 4.0195 H 1 noname 0.0259 45 H10 -3.5050 3.3829 4.0195 H 1 noname 0.0259 46 H11 -1.3149 3.7211 6.5568 H 1 noname 0.0259 47 H12 -1.6409 2.5494 5.2572 H 1 noname 0.0259 48 H13 -0.1230 3.4790 5.2572 H 1 noname 0.0259 49 H14 -2.5678 2.0458 -1.4503 H 1 noname 0.0345 50 H15 -3.5750 2.3642 0.1145 H 1 noname 0.0345 51 H16 -0.4222 8.0452 -0.3675 H 1 noname 0.0459 52 H17 -0.9066 7.6346 -2.1454 H 1 noname 0.0459 53 H18 -4.1282 7.7285 0.1602 H 1 noname 0.0459 54 H19 -2.6665 8.6378 0.9353 H 1 noname 0.0459 55 H20 -0.6950 10.2330 -0.7417 H 1 noname 0.0580 56 H21 -0.9170 9.8311 -2.5730 H 1 noname 0.0580 57 H22 -4.3803 9.3583 -1.4601 H 1 noname 0.0580 58 H23 -3.8896 10.3963 0.0386 H 1 noname 0.0580 59 H24 -5.7461 3.2013 -3.4622 H 1 noname 0.0630 60 H25 -5.2688 7.4602 -3.7541 H 1 noname 0.0630 61 H26 -7.5300 3.2833 -5.1830 H 1 noname 0.0639 62 H27 -7.0528 7.5422 -5.4749 H 1 noname 0.0639 63 H28 -8.3424 6.1747 -7.0782 H 1 noname 0.1384 64 H29 -8.6369 3.6174 -4.7127 H 1 noname 0.1323 65 H30 -11.3337 3.2412 -5.1901 H 1 noname 0.0430 66 H31 -10.3175 2.0993 -6.2981 H 1 noname 0.0430 67 H32 -10.2828 0.6802 -4.5538 H 1 noname 0.0243 68 H33 -9.2405 1.8819 -3.7553 H 1 noname 0.0243 69 H34 -10.9941 1.8819 -3.4501 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 11 13 2 13 11 14 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 2 19 16 19 1 20 16 20 1 21 17 18 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 26 1 29 24 27 1 30 25 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 9 45 1 49 10 46 1 50 10 47 1 51 10 48 1 52 12 49 1 53 12 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 25 60 1 64 27 61 1 65 28 62 1 66 30 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 @SUBSTRUCTURE 1 noname 1