@MOLECULE 125321 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 2.9715 0.6132 4.6557 S 1 noname -0.0613 2 O1 2.0004 0.9325 5.8735 O.2 1 noname -0.1932 3 O2 3.9792 1.8257 4.4492 O.2 1 noname -0.1932 4 N1 2.0364 0.3880 3.2153 N.3 1 noname 0.0110 5 C1 3.9020 -0.8869 5.0076 C.3 1 noname 0.0604 6 C2 1.2775 -0.8974 3.3094 C.3 1 noname 0.0290 7 C3 1.3493 1.6684 2.8618 C.3 1 noname 0.0290 8 C4 -0.2508 -0.7077 3.5298 C.3 1 noname 0.0130 9 C5 0.0037 1.4455 2.1229 C.3 1 noname 0.0130 10 N2 -0.9164 0.4766 2.8294 N.3 1 noname -0.2938 11 C6 -2.0161 1.1622 3.6161 C.3 1 noname 0.0337 12 C7 -2.9120 0.2189 4.3293 C.2 1 noname -0.0312 13 C8 -2.9051 2.1967 2.8445 C.3 1 noname -0.0453 14 C9 -3.6740 -0.7422 3.6154 C.2 1 noname 0.0138 15 C10 -2.9761 0.2765 5.7435 C.2 1 noname -0.0052 16 N3 -4.5060 -1.5515 4.2966 N.2 1 noname -0.2479 17 C11 -3.8461 -0.5808 6.4662 C.2 1 noname 0.0052 18 C12 -4.5920 -1.4903 5.6525 C.2 1 noname 0.0551 19 C13 -3.8751 -0.5621 7.8965 C.2 1 noname 0.0642 20 N4 -5.2069 -2.5942 6.1436 N.3 1 noname 0.0114 21 N5 -2.7780 -0.2362 8.6688 N.2 1 noname -0.2501 22 C14 -5.0689 -0.8751 8.5998 C.2 1 noname 0.0373 23 C15 -4.4589 -3.7098 6.3506 C.2 1 noname -0.0101 24 C16 -2.7687 -0.2095 10.0419 C.2 1 noname 0.0550 25 N6 -6.3087 -1.1748 8.2077 N.2 1 noname -0.2203 26 C17 -5.0384 -0.8748 9.9877 C.2 1 noname 0.1148 27 C18 -5.0881 -4.8753 6.8336 C.2 1 noname 0.0076 28 C19 -3.0369 -3.7721 6.1007 C.2 1 noname -0.0266 29 N7 -3.9229 -0.5443 10.6919 N.2 1 noname -0.2291 30 C20 -1.5666 0.1639 10.7817 C.3 1 noname 0.0663 31 C21 -7.0230 -1.4092 9.3236 C.2 1 noname -0.0476 32 N8 -6.2559 -1.2308 10.4176 N.3 1 noname 0.0020 33 N9 -4.2976 -5.9923 7.0367 N.2 1 noname -0.2277 34 C22 -2.2498 -4.8992 6.3076 C.2 1 noname 0.0027 35 C23 -2.9427 -6.0254 6.7938 C.2 1 noname 0.0326 36 O3 -2.2606 -7.1667 7.0276 O.3 1 noname -0.2487 37 C24 -1.7864 -7.1690 8.3661 C.3 1 noname 0.0440 38 H1 3.9839 -1.0190 6.0865 H 1 noname 0.0440 39 H2 3.3864 -1.7442 4.5747 H 1 noname 0.0440 40 H3 4.8991 -0.8060 4.5747 H 1 noname 0.0440 41 H4 1.3954 -1.3689 2.3338 H 1 noname 0.0458 42 H5 1.6623 -1.3895 4.2026 H 1 noname 0.0458 43 H6 1.1097 2.1402 3.8147 H 1 noname 0.0458 44 H7 2.0147 2.1685 2.1581 H 1 noname 0.0458 45 H8 -0.7192 -1.5884 3.0906 H 1 noname 0.0444 46 H9 -0.3676 -0.5017 4.5938 H 1 noname 0.0444 47 H10 -0.5175 2.4028 2.1364 H 1 noname 0.0444 48 H11 0.2490 0.9719 1.1723 H 1 noname 0.0444 49 H12 -1.4136 1.6849 4.3591 H 1 noname 0.0515 50 H13 -3.4410 2.8203 3.5600 H 1 noname 0.0250 51 H14 -2.2713 2.8247 2.2183 H 1 noname 0.0250 52 H15 -3.6213 1.6646 2.2183 H 1 noname 0.0250 53 H16 -3.6198 -0.8601 2.5331 H 1 noname 0.0843 54 H17 -2.3494 0.9878 6.2814 H 1 noname 0.0634 55 H18 -6.1957 -2.5857 6.3496 H 1 noname 0.1358 56 H19 -6.1570 -4.9118 7.0442 H 1 noname 0.0857 57 H20 -2.5130 -2.8936 5.7237 H 1 noname 0.0641 58 H21 -1.7647 0.1023 11.8518 H 1 noname 0.0312 59 H22 -0.7548 -0.5159 10.5228 H 1 noname 0.0312 60 H23 -1.2828 1.1839 10.5228 H 1 noname 0.0312 61 H24 -8.0729 -1.7017 9.3392 H 1 noname 0.1013 62 H25 -6.5404 -1.3430 11.3802 H 1 noname 0.1552 63 H26 -1.1787 -4.8998 6.1056 H 1 noname 0.0667 64 H27 -1.6656 -8.1973 8.7070 H 1 noname 0.0535 65 H28 -0.8259 -6.6558 8.4122 H 1 noname 0.0535 66 H29 -2.5037 -6.6558 9.0065 H 1 noname 0.0535 @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 1 27 22 26 2 28 23 27 2 29 23 28 1 30 24 29 2 31 24 30 1 32 25 31 2 33 26 32 1 34 26 29 1 35 27 33 1 36 28 34 2 37 31 32 1 38 33 35 2 39 34 35 1 40 35 36 1 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 27 56 1 61 28 57 1 62 30 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 34 63 1 68 37 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1