@MOLECULE 222628 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.6052 -0.7493 5.6863 O.2 1 noname -0.2544 2 C1 2.3338 0.1515 5.2172 C.2 1 noname 0.1202 3 N1 2.6890 0.2433 3.8409 N.3 1 noname -0.1237 4 N2 2.8999 1.1992 6.0014 N.3 1 noname -0.1232 5 C2 1.8610 -0.1599 2.8486 C.2 1 noname -0.0050 6 C3 2.3166 1.7181 7.1215 C.2 1 noname -0.0049 7 C4 2.3008 -1.2833 2.0768 C.2 1 noname -0.0221 8 C5 0.5966 0.4891 2.6420 C.2 1 noname -0.0221 9 C6 3.1070 1.7356 8.3215 C.2 1 noname -0.0197 10 C7 0.9568 2.1819 7.1025 C.2 1 noname -0.0197 11 C8 1.4153 -1.8155 1.0968 C.2 1 noname -0.0136 12 C9 -0.2675 -0.0498 1.6645 C.2 1 noname -0.0136 13 C10 2.5306 2.2568 9.5136 C.2 1 noname -0.0093 14 C11 0.3887 2.7240 8.2939 C.2 1 noname -0.0093 15 C12 0.1248 -1.2102 0.9002 C.2 1 noname -0.0183 16 C13 1.2065 2.7980 9.4650 C.2 1 noname -0.0108 17 C14 -0.7918 -1.7187 -0.0771 C.2 1 noname 0.0538 18 C15 0.6810 3.4359 10.7086 C.2 1 noname 0.0149 19 N3 -2.0092 -1.1103 -0.2581 N.2 1 noname -0.2229 20 N4 -0.5359 -2.7767 -0.9218 N.2 1 noname -0.2476 21 O2 -0.3456 2.9488 11.2295 O.2 1 noname -0.2949 22 N5 1.3202 4.6446 11.3811 N.3 1 noname -0.0648 23 C16 -2.9093 -1.4648 -1.2138 C.2 1 noname 0.0687 24 C17 -1.3909 -3.2161 -1.8978 C.2 1 noname 0.0402 25 C18 0.9835 4.6936 12.8475 C.3 1 noname 0.0297 26 C19 2.6617 5.1695 10.9437 C.3 1 noname 0.0297 27 N6 -4.0214 -0.6820 -1.3259 N.3 1 noname -0.0809 28 C20 -2.6267 -2.5560 -2.0829 C.2 1 noname 0.0397 29 C21 2.2279 4.3034 13.7222 C.3 1 noname 0.0600 30 C22 3.7968 4.6667 11.9107 C.3 1 noname 0.0600 31 C23 -5.2748 -1.0956 -0.7080 C.3 1 noname 0.0282 32 C24 -3.8312 0.6512 -1.8822 C.3 1 noname 0.0282 33 O3 -3.4980 -2.9421 -3.0390 O.3 1 noname -0.2606 34 O4 3.4251 5.0158 13.2746 O.3 1 noname -0.3786 35 C25 -5.9024 0.0772 0.1177 C.3 1 noname 0.0599 36 C26 -4.4237 1.7310 -0.9176 C.3 1 noname 0.0599 37 C27 -3.2248 -2.2372 -4.2410 C.3 1 noname 0.0425 38 O5 -4.9234 1.1382 0.3182 O.3 1 noname -0.3786 39 H1 3.5817 0.6168 3.5513 H 1 noname 0.1385 40 H2 3.7868 1.6072 5.7424 H 1 noname 0.1385 41 H3 3.2862 -1.7229 2.2315 H 1 noname 0.0639 42 H4 0.3001 1.3689 3.2130 H 1 noname 0.0639 43 H5 4.1297 1.3586 8.3275 H 1 noname 0.0639 44 H6 0.3610 2.1230 6.1916 H 1 noname 0.0639 45 H7 1.7220 -2.6770 0.5036 H 1 noname 0.0630 46 H8 -1.2334 0.4280 1.5008 H 1 noname 0.0630 47 H9 3.0932 2.2418 10.4470 H 1 noname 0.0631 48 H10 -0.6440 3.0727 8.3091 H 1 noname 0.0631 49 H11 -1.0960 -4.0680 -2.5106 H 1 noname 0.0869 50 H12 0.7525 5.7369 13.0625 H 1 noname 0.0459 51 H13 0.2265 3.9247 13.0024 H 1 noname 0.0459 52 H14 2.8484 4.7254 9.9659 H 1 noname 0.0459 53 H15 2.6033 6.2530 11.0479 H 1 noname 0.0459 54 H16 2.0456 4.6600 14.7360 H 1 noname 0.0580 55 H17 2.4401 3.2489 13.5453 H 1 noname 0.0580 56 H18 3.8150 3.5773 11.8799 H 1 noname 0.0580 57 H19 4.7034 5.2332 11.6981 H 1 noname 0.0580 58 H20 -5.9453 -1.3125 -1.5395 H 1 noname 0.0459 59 H21 -5.0012 -1.8853 -0.0082 H 1 noname 0.0459 60 H22 -2.7515 0.7956 -1.9220 H 1 noname 0.0459 61 H23 -4.4174 0.6666 -2.8010 H 1 noname 0.0459 62 H24 -6.6921 0.5248 -0.4857 H 1 noname 0.0580 63 H25 -6.1263 -0.2998 1.1156 H 1 noname 0.0580 64 H26 -3.6044 2.3797 -0.6078 H 1 noname 0.0580 65 H27 -5.3028 2.1567 -1.4015 H 1 noname 0.0580 66 H28 -3.0419 -2.9490 -5.0460 H 1 noname 0.0535 67 H29 -4.0793 -1.6108 -4.4971 H 1 noname 0.0535 68 H30 -2.3436 -1.6108 -4.1026 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 34 1 38 31 35 1 39 32 36 1 40 33 37 1 41 35 38 1 42 36 38 1 43 3 39 1 44 4 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 72 37 68 1 @SUBSTRUCTURE 1 noname 1