@MOLECULE 50316253 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.6514 -3.1976 2.7419 O.2 1 noname -0.2515 2 C1 2.2822 -2.3280 3.3810 C.2 1 noname 0.0526 3 O2 2.5761 -2.5280 4.6833 O.3 1 noname -0.1960 4 N1 2.6666 -1.1972 2.7734 N.3 1 noname -0.0280 5 C2 2.7744 -3.8465 5.1721 C.3 1 noname 0.0710 6 C3 3.4234 -0.1598 3.5501 C.3 1 noname 0.0099 7 C4 2.3347 -0.9852 1.3258 C.3 1 noname 0.0099 8 C5 3.0920 -3.7935 6.6678 C.3 1 noname -0.0357 9 C6 3.9408 -4.4970 4.4257 C.3 1 noname -0.0357 10 C7 1.5039 -4.6694 4.9493 C.3 1 noname -0.0357 11 C8 3.3292 1.2802 2.9813 C.3 1 noname -0.0190 12 C9 3.2702 0.0192 0.6050 C.3 1 noname -0.0190 13 C10 3.3558 1.3548 1.4140 C.3 1 noname 0.0498 14 N2 2.4121 2.3352 0.9728 N.3 1 noname 0.0477 15 N3 1.2114 2.1327 0.4954 N.2 1 noname -0.2884 16 C11 2.6663 3.6492 0.9950 C.2 1 noname 0.1131 17 C12 0.6156 3.3004 0.1568 C.2 1 noname 0.0333 18 N4 3.7389 4.3674 1.4408 N.2 1 noname -0.2448 19 C13 1.5546 4.2792 0.4669 C.2 1 noname -0.0188 20 C14 3.7657 5.7352 1.3654 C.2 1 noname 0.0743 21 C15 1.5729 5.6819 0.3848 C.2 1 noname 0.0574 22 N5 2.6770 6.3296 0.8133 N.2 1 noname -0.2604 23 C16 4.8277 6.5680 1.8345 C.2 1 noname -0.0526 24 N6 0.5372 6.4627 0.0357 N.3 1 noname -0.0868 25 C17 4.7296 8.0131 1.7729 C.2 1 noname -0.0221 26 C18 6.0109 5.9540 2.3693 C.2 1 noname -0.0221 27 C19 0.2858 6.8326 -1.3345 C.3 1 noname 0.0281 28 C20 -0.1733 7.0878 1.1204 C.3 1 noname 0.0281 29 C21 5.8006 8.8336 2.2279 C.2 1 noname -0.0575 30 C22 7.0924 6.7609 2.8290 C.2 1 noname -0.0575 31 C23 -0.0931 8.3494 -1.5077 C.3 1 noname 0.0599 32 C24 0.0446 8.6302 1.0506 C.3 1 noname 0.0599 33 C25 6.9686 8.1840 2.7479 C.2 1 noname -0.0167 34 O3 0.0778 9.1862 -0.3109 O.3 1 noname -0.3786 35 N7 7.9872 8.9420 3.1761 N.3 1 noname -0.1533 36 H1 2.9418 -0.1337 4.5276 H 1 noname 0.0437 37 H2 4.4697 -0.4533 3.4656 H 1 noname 0.0437 38 H3 2.4971 -1.9530 0.8513 H 1 noname 0.0437 39 H4 1.3410 -0.5372 1.3237 H 1 noname 0.0437 40 H5 3.1748 -4.8080 7.0578 H 1 noname 0.0259 41 H6 4.0343 -3.2674 6.8207 H 1 noname 0.0259 42 H7 2.2932 -3.2674 7.1905 H 1 noname 0.0259 43 H8 4.6556 -4.8957 5.1456 H 1 noname 0.0259 44 H9 3.5654 -5.3067 3.7999 H 1 noname 0.0259 45 H10 4.4324 -3.7522 3.7999 H 1 noname 0.0259 46 H11 1.0766 -4.9461 5.9131 H 1 noname 0.0259 47 H12 0.7812 -4.0771 4.3880 H 1 noname 0.0259 48 H13 1.7488 -5.5711 4.3880 H 1 noname 0.0259 49 H14 2.3492 1.6498 3.2830 H 1 noname 0.0299 50 H15 4.2316 1.7881 3.3215 H 1 noname 0.0299 51 H16 4.2669 -0.4218 0.6197 H 1 noname 0.0299 52 H17 2.7936 0.2576 -0.3458 H 1 noname 0.0299 53 H18 4.3285 1.7506 1.1217 H 1 noname 0.0528 54 H19 -0.3821 3.4231 -0.2648 H 1 noname 0.0865 55 H20 3.8338 8.4916 1.3770 H 1 noname 0.0630 56 H21 6.0886 4.8683 2.4266 H 1 noname 0.0630 57 H22 1.2401 6.6721 -1.8361 H 1 noname 0.0459 58 H23 -0.5849 6.2412 -1.6175 H 1 noname 0.0459 59 H24 -1.2275 6.8839 0.9333 H 1 noname 0.0459 60 H25 0.3004 6.7178 2.0298 H 1 noname 0.0459 61 H26 5.7289 9.9202 2.1799 H 1 noname 0.0639 62 H27 7.9936 6.3000 3.2333 H 1 noname 0.0639 63 H28 0.6092 8.7692 -2.2278 H 1 noname 0.0580 64 H29 -1.1643 8.3857 -1.7064 H 1 noname 0.0580 65 H30 -0.8279 9.0921 1.5126 H 1 noname 0.0580 66 H31 1.0400 8.8255 1.4493 H 1 noname 0.0580 67 H32 8.8933 8.5260 3.3375 H 1 noname 0.1242 68 H33 7.8489 9.9294 3.3375 H 1 noname 0.1242 @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 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 2 33 27 31 1 34 28 32 1 35 29 33 2 36 30 33 1 37 31 34 1 38 32 34 1 39 33 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 10 48 1 53 11 49 1 54 11 50 1 55 12 51 1 56 12 52 1 57 13 53 1 58 17 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1