@MOLECULE 178330 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 6.2974 0.8546 -4.7301 O.2 1 noname -0.2883 2 C1 6.0087 2.0312 -4.4222 C.2 1 noname 0.0383 3 N1 6.6259 3.2068 -5.0272 N.3 1 noname -0.0608 4 C2 5.0016 2.3947 -3.4021 C.2 1 noname 0.0420 5 C3 5.9351 3.6423 -6.2465 C.3 1 noname 0.0353 6 C4 7.7617 3.8535 -4.4982 C.3 1 noname 0.0034 7 C5 3.8584 3.0966 -3.9131 C.2 1 noname 0.1075 8 C6 5.0827 2.1000 -1.9847 C.2 1 noname 0.0738 9 C7 4.5414 4.2546 -5.9814 C.3 1 noname 0.0843 10 C8 7.3188 4.9417 -3.5181 C.3 1 noname -0.0519 11 O2 3.6268 3.3930 -5.2674 O.3 1 noname -0.2253 12 N2 2.8502 3.4032 -3.0449 N.2 1 noname -0.2069 13 N3 4.0063 2.4837 -1.2542 N.2 1 noname -0.2357 14 C9 6.1421 1.3934 -1.2506 C.2 1 noname -0.0273 15 C10 3.9103 4.6799 -7.3087 C.3 1 noname -0.0342 16 C11 4.7798 5.4599 -5.0697 C.3 1 noname -0.0342 17 C12 2.8818 3.1023 -1.7094 C.2 1 noname 0.1040 18 C13 6.0357 1.0539 0.1679 C.2 1 noname -0.0200 19 C14 7.2850 0.9819 -1.9877 C.2 1 noname -0.0200 20 N4 1.8477 3.3726 -0.8304 N.3 1 noname -0.0527 21 C15 7.0876 0.3354 0.8091 C.2 1 noname -0.0248 22 C16 8.3212 0.2735 -1.3587 C.2 1 noname -0.0248 23 C17 1.1078 4.6183 -1.0008 C.3 1 noname 0.0325 24 C18 1.5682 2.4268 0.2668 C.3 1 noname 0.0325 25 C19 8.2408 -0.0135 0.0443 C.2 1 noname -0.0064 26 C20 0.3955 5.0762 0.3287 C.3 1 noname 0.0713 27 C21 0.8053 3.1089 1.4668 C.3 1 noname 0.0713 28 N5 9.3546 -0.5763 0.6366 N.3 1 noname -0.1236 29 O3 1.1082 4.5253 1.4658 O.3 1 noname -0.3721 30 C22 -0.9952 4.4363 0.4964 C.3 1 noname -0.0229 31 C23 -0.7221 3.1262 1.2672 C.3 1 noname -0.0229 32 C24 10.6812 -0.0766 0.3654 C.2 1 noname 0.1242 33 O4 10.8472 1.0361 -0.1795 O.2 1 noname -0.2534 34 N6 11.7954 -0.8815 0.7334 N.3 1 noname -0.1152 35 C25 12.9326 -1.1218 -0.0095 C.2 1 noname -0.0299 36 N7 14.0374 -1.6447 0.5397 N.3 1 noname 0.0046 37 C26 13.2058 -0.8269 -1.3448 C.2 1 noname 0.0200 38 N8 14.9921 -1.6404 -0.3380 N.2 1 noname -0.2940 39 C27 14.1449 -2.1234 1.8616 C.3 1 noname -0.0288 40 C28 14.5467 -1.1497 -1.5029 C.2 1 noname 0.0229 41 H1 6.5585 4.4389 -6.6527 H 1 noname 0.0465 42 H2 5.7756 2.7291 -6.8199 H 1 noname 0.0465 43 H3 8.2948 3.0866 -3.9363 H 1 noname 0.0433 44 H4 8.2407 4.3374 -5.3494 H 1 noname 0.0433 45 H5 7.4618 4.5903 -2.4962 H 1 noname 0.0243 46 H6 7.9138 5.8405 -3.6799 H 1 noname 0.0243 47 H7 6.2652 5.1694 -3.6799 H 1 noname 0.0243 48 H8 3.6378 3.7938 -7.8819 H 1 noname 0.0260 49 H9 3.0181 5.2745 -7.1127 H 1 noname 0.0260 50 H10 4.6256 5.2745 -7.8770 H 1 noname 0.0260 51 H11 4.7176 5.1454 -4.0279 H 1 noname 0.0260 52 H12 5.7689 5.8738 -5.2658 H 1 noname 0.0260 53 H13 4.0228 6.2192 -5.2658 H 1 noname 0.0260 54 H14 5.1622 1.3397 0.7539 H 1 noname 0.0630 55 H15 7.3679 1.2127 -3.0498 H 1 noname 0.0630 56 H16 7.0118 0.0590 1.8607 H 1 noname 0.0639 57 H17 9.1768 -0.0494 -1.9518 H 1 noname 0.0639 58 H18 1.8682 5.3618 -1.2399 H 1 noname 0.0462 59 H19 0.3298 4.3816 -1.7266 H 1 noname 0.0462 60 H20 0.8970 1.6852 -0.1662 H 1 noname 0.0462 61 H21 2.5492 2.1254 0.6341 H 1 noname 0.0462 62 H22 0.3728 6.1659 0.3449 H 1 noname 0.0616 63 H23 1.1093 2.6139 2.3891 H 1 noname 0.0616 64 H24 9.1995 -1.3507 1.2661 H 1 noname 0.1385 65 H25 -1.5864 5.0872 1.1406 H 1 noname 0.0294 66 H26 -1.3624 4.1715 -0.4952 H 1 noname 0.0294 67 H27 -0.9822 2.2933 0.6139 H 1 noname 0.0294 68 H28 -1.1856 3.2135 2.2499 H 1 noname 0.0294 69 H29 11.7767 -1.3390 1.6336 H 1 noname 0.1398 70 H30 12.5234 -0.4320 -2.0974 H 1 noname 0.0670 71 H31 14.1443 -3.2134 1.8544 H 1 noname 0.0454 72 H32 15.0738 -1.7635 2.3040 H 1 noname 0.0454 73 H33 13.2997 -1.7635 2.4482 H 1 noname 0.0454 74 H34 15.1544 -1.0358 -2.4006 H 1 noname 0.0857 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 1 41 35 37 2 42 36 38 1 43 36 39 1 44 37 40 1 45 38 40 2 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 26 62 1 68 27 63 1 69 28 64 1 70 30 65 1 71 30 66 1 72 31 67 1 73 31 68 1 74 34 69 1 75 37 70 1 76 39 71 1 77 39 72 1 78 39 73 1 79 40 74 1 @SUBSTRUCTURE 1 noname 1