@MOLECULE 50327436 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0710 -4.9214 7.9270 O.2 1 noname -0.2544 2 C1 -3.4519 -5.8840 7.2265 C.2 1 noname 0.1203 3 N1 -4.0792 -6.9525 7.9162 N.3 1 noname -0.1231 4 N2 -3.2108 -5.7834 5.8544 N.3 1 noname -0.1234 5 C2 -4.2474 -6.8803 9.2683 C.2 1 noname -0.0014 6 C3 -2.6901 -4.6168 5.3800 C.2 1 noname -0.0025 7 C4 -4.8598 -8.0572 9.7899 C.2 1 noname -0.0005 8 C5 -3.8599 -5.7562 10.1136 C.2 1 noname -0.0005 9 C6 -1.8989 -4.8452 4.2161 C.2 1 noname -0.0216 10 C7 -2.8693 -3.2971 5.9591 C.2 1 noname -0.0216 11 C8 -5.0854 -8.1030 11.1901 C.2 1 noname 0.0047 12 C9 -4.0949 -5.8263 11.5060 C.2 1 noname 0.0047 13 C10 -1.2702 -3.7296 3.6132 C.2 1 noname -0.0110 14 C11 -2.2314 -2.1943 5.3605 C.2 1 noname -0.0110 15 N3 -4.6880 -6.9978 11.9148 N.2 1 noname -0.2542 16 C12 -1.4353 -2.4122 4.1869 C.2 1 noname -0.0178 17 C13 -0.8021 -1.2618 3.5954 C.2 1 noname 0.0804 18 N4 -0.9813 -0.0026 4.1374 N.2 1 noname -0.2419 19 N5 -0.0283 -1.3527 2.4713 N.2 1 noname -0.2418 20 C14 -0.3504 1.1043 3.6525 C.2 1 noname 0.0972 21 C15 0.6064 -0.2599 1.9541 C.2 1 noname 0.0974 22 N6 0.4501 0.9023 2.6042 N.2 1 noname -0.2288 23 N7 -0.4834 2.4177 4.0422 N.3 1 noname -0.0538 24 N8 1.1833 -0.0306 0.7137 N.3 1 noname -0.0478 25 C16 -1.7925 3.0156 4.1855 C.3 1 noname 0.0296 26 C17 0.6982 3.2612 4.1411 C.3 1 noname 0.0296 27 C18 0.3997 -0.1713 -0.4813 C.3 1 noname 0.0671 28 C19 2.2478 0.9287 0.4756 C.3 1 noname 0.0437 29 C20 -1.8982 4.4464 3.5435 C.3 1 noname 0.0600 30 C21 0.6079 4.4329 3.1119 C.3 1 noname 0.0600 31 C22 0.1107 1.3446 -0.6735 C.3 1 noname 0.0739 32 C23 1.2774 -0.7788 -1.6448 C.3 1 noname 0.0653 33 C24 3.2489 0.3559 -0.5912 C.3 1 noname 0.0629 34 C25 1.3720 2.0756 -0.1112 C.3 1 noname -0.0069 35 O2 -0.7415 4.8666 2.7531 O.3 1 noname -0.3786 36 O3 -1.0364 1.6974 0.1013 O.3 1 noname -0.3912 37 O4 2.5291 -0.0267 -1.8115 O.3 1 noname -0.3779 38 H1 -4.4111 -7.7774 7.4371 H 1 noname 0.1385 39 H2 -3.4094 -6.5409 5.2165 H 1 noname 0.1385 40 H3 -5.1440 -8.8883 9.1444 H 1 noname 0.0655 41 H4 -3.3930 -4.8608 9.7032 H 1 noname 0.0655 42 H5 -1.7781 -5.8449 3.7988 H 1 noname 0.0639 43 H6 -3.4837 -3.1340 6.8445 H 1 noname 0.0639 44 H7 -5.5464 -8.9548 11.6899 H 1 noname 0.0839 45 H8 -3.8380 -5.0361 12.2116 H 1 noname 0.0839 46 H9 -0.6666 -3.8830 2.7187 H 1 noname 0.0630 47 H10 -2.3503 -1.2009 5.7931 H 1 noname 0.0630 48 H11 -2.4538 2.3552 3.6246 H 1 noname 0.0459 49 H12 -1.9209 3.1293 5.2620 H 1 noname 0.0459 50 H13 0.6634 3.6916 5.1420 H 1 noname 0.0459 51 H14 1.5336 2.6243 3.8506 H 1 noname 0.0459 52 H15 -0.4626 -0.8305 -0.3802 H 1 noname 0.0523 53 H16 2.8355 1.1697 1.3613 H 1 noname 0.0497 54 H17 -2.7133 4.4100 2.8207 H 1 noname 0.0580 55 H18 -1.9305 5.1612 4.3657 H 1 noname 0.0580 56 H19 1.0471 5.3068 3.5931 H 1 noname 0.0580 57 H20 1.0232 4.0599 2.1757 H 1 noname 0.0580 58 H21 -0.1575 1.6319 -1.6901 H 1 noname 0.0618 59 H22 1.5850 -1.7791 -1.3401 H 1 noname 0.0584 60 H23 0.7336 -0.6367 -2.5787 H 1 noname 0.0584 61 H24 3.9155 1.1648 -0.8903 H 1 noname 0.0583 62 H25 3.6615 -0.5723 -0.1959 H 1 noname 0.0583 63 H26 1.0521 2.7085 0.7166 H 1 noname 0.0310 64 H27 1.9111 2.5103 -0.9529 H 1 noname 0.0310 65 H28 -0.8242 1.6321 1.0352 H 1 noname 0.2105 @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 16 17 1 19 17 18 2 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 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 31 27 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 35 1 39 31 36 1 40 31 34 1 41 32 37 1 42 33 37 1 43 3 38 1 44 4 39 1 45 7 40 1 46 8 41 1 47 9 42 1 48 10 43 1 49 11 44 1 50 12 45 1 51 13 46 1 52 14 47 1 53 25 48 1 54 25 49 1 55 26 50 1 56 26 51 1 57 27 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 70 36 65 1 @SUBSTRUCTURE 1 noname 1