@MOLECULE 76957625 96 100 1 SMALL USER_CHARGES @ATOM 1 O1 4.2277 -1.7327 -6.0037 O.3 1 noname -0.3456 2 O2 1.7971 -1.4140 -5.9885 O.3 1 noname -0.3410 3 O3 3.3864 -2.0294 -2.1855 O.3 1 noname -0.2035 4 O4 7.3918 -1.6576 1.2510 O.3 1 noname -0.3658 5 O5 4.2199 -0.2338 1.6260 O.3 1 noname -0.3772 6 O6 3.9656 -4.1767 -9.3675 O.3 1 noname -0.2030 7 O7 2.6927 -0.4431 -0.6894 O.2 1 noname -0.2556 8 N1 3.4231 -3.0138 -9.3188 N.2 1 noname -0.2073 9 C1 2.9006 -2.3090 -5.8709 C.3 1 noname 0.1770 10 C2 2.7098 -2.8741 -4.4471 C.3 1 noname 0.0289 11 C3 2.7869 -1.6439 -3.4692 C.3 1 noname 0.0752 12 C4 2.7230 -3.2685 -7.0619 C.3 1 noname 0.0429 13 C5 4.7308 -0.8487 -4.9835 C.3 1 noname 0.0670 14 C6 3.6462 -0.4218 -3.9497 C.3 1 noname 0.0011 15 C7 1.7878 -0.4534 -7.0375 C.3 1 noname 0.0896 16 C8 2.2720 -1.1037 -8.4018 C.3 1 noname 0.0273 17 C9 2.8330 -2.4859 -8.3014 C.2 1 noname 0.0681 18 C10 6.0150 -1.5047 -4.3603 C.3 1 noname -0.0080 19 C11 0.4707 0.2489 -6.9740 C.2 1 noname -0.0591 20 C12 3.3309 -0.1438 -9.0623 C.3 1 noname -0.0543 21 C13 5.0744 -1.0511 0.8217 C.3 1 noname 0.1487 22 C14 6.0692 -1.8041 1.7584 C.3 1 noname 0.1138 23 C15 4.2345 -1.9600 0.0303 C.2 1 noname 0.0803 24 C16 6.8651 -0.4917 -3.7233 C.2 1 noname -0.0807 25 C17 3.4175 -1.4431 -0.9256 C.2 1 noname 0.1094 26 C18 0.2542 1.3490 -7.7416 C.2 1 noname -0.0689 27 C19 6.0362 -0.2618 0.0549 C.2 1 noname -0.0249 28 C20 -0.5339 -0.2450 -6.0104 C.3 1 noname -0.0413 29 C21 7.2937 -1.0144 -0.0040 C.3 1 noname 0.0722 30 C22 7.6964 0.4149 -4.3025 C.2 1 noname -0.0788 31 C23 5.8588 -3.2342 1.9217 C.2 1 noname -0.0493 32 C24 4.2273 -3.3038 0.2022 C.2 1 noname -0.0008 33 C25 -0.9285 2.2028 -7.8612 C.3 1 noname -0.0286 34 C26 4.9770 -3.9314 1.1757 C.2 1 noname -0.0419 35 C27 8.4291 1.4524 -3.5804 C.3 1 noname -0.0262 36 C28 5.8055 0.9753 -0.4573 C.2 1 noname -0.0454 37 C29 7.7220 2.7655 -3.0895 C.3 1 noname -0.0221 38 C30 7.9920 0.4424 -5.7123 C.3 1 noname -0.0439 39 C31 -1.5105 2.1631 -9.2845 C.3 1 noname -0.0593 40 C32 -0.6284 3.6701 -7.5076 C.3 1 noname -0.0593 41 C33 4.8091 -5.3669 1.4119 C.3 1 noname -0.0400 42 C34 6.7647 1.6774 -1.1236 C.2 1 noname -0.0650 43 C35 6.5813 2.4797 -2.1921 C.2 1 noname -0.0751 44 C36 7.4400 3.6947 -4.2922 C.3 1 noname -0.0587 45 C37 4.5671 -4.3114 -10.6487 C.3 1 noname 0.0662 46 H1 1.7341 -3.3610 -4.3454 H 1 noname 0.0348 47 H2 3.4628 -3.6355 -4.2245 H 1 noname 0.0348 48 H3 1.7642 -1.2933 -3.2793 H 1 noname 0.0612 49 H4 1.7439 -3.7605 -7.0470 H 1 noname 0.0385 50 H5 3.4945 -4.0411 -6.9686 H 1 noname 0.0385 51 H6 5.0148 0.0558 -5.5282 H 1 noname 0.0608 52 H7 2.9930 0.3418 -4.3946 H 1 noname 0.0320 53 H8 4.1274 0.0900 -3.1100 H 1 noname 0.0320 54 H9 2.5206 0.2880 -6.7234 H 1 noname 0.0659 55 H10 1.4064 -1.1679 -9.0630 H 1 noname 0.0393 56 H11 5.7131 -2.2610 -3.6230 H 1 noname 0.0336 57 H12 6.5995 -2.0513 -5.1087 H 1 noname 0.0336 58 H13 3.6495 -0.4990 -10.0462 H 1 noname 0.0238 59 H14 2.9313 0.8605 -9.2130 H 1 noname 0.0238 60 H15 4.2270 -0.0440 -8.4317 H 1 noname 0.0238 61 H16 6.0702 -1.3352 2.7436 H 1 noname 0.0686 62 H17 6.7623 -0.4626 -2.7477 H 1 noname 0.0576 63 H18 1.0106 1.6234 -8.3037 H 1 noname 0.0579 64 H19 -0.7717 -1.2878 -6.2093 H 1 noname 0.0277 65 H20 -1.4914 0.2817 -5.9597 H 1 noname 0.0277 66 H21 -0.1346 -0.2054 -4.9958 H 1 noname 0.0277 67 H22 7.2914 -1.7741 -0.7949 H 1 noname 0.0616 68 H23 8.2159 -0.4374 -0.0783 H 1 noname 0.0616 69 H24 6.4290 -3.6703 2.6219 H 1 noname 0.0607 70 H25 3.6323 -3.8689 -0.3818 H 1 noname 0.0631 71 H26 -1.7563 1.9266 -7.2141 H 1 noname 0.0340 72 H27 8.9746 1.0017 -2.7513 H 1 noname 0.0318 73 H28 9.1671 1.8444 -4.2803 H 1 noname 0.0318 74 H29 3.7236 -0.7992 2.2541 H 1 noname 0.2119 75 H30 4.8978 1.3840 -0.3750 H 1 noname 0.0624 76 H31 8.4862 3.2959 -2.5185 H 1 noname 0.0346 77 H32 7.2705 1.0805 -6.2225 H 1 noname 0.0276 78 H33 7.9323 -0.5684 -6.1158 H 1 noname 0.0276 79 H34 8.9970 0.8359 -5.8652 H 1 noname 0.0276 80 H35 -2.3873 2.8084 -9.3366 H 1 noname 0.0236 81 H36 -1.7966 1.1407 -9.5316 H 1 noname 0.0236 82 H37 -0.7599 2.5119 -9.9938 H 1 noname 0.0236 83 H38 -1.5376 4.2622 -7.6119 H 1 noname 0.0236 84 H39 -0.2715 3.7304 -6.4795 H 1 noname 0.0236 85 H40 0.1364 4.0570 -8.1810 H 1 noname 0.0236 86 H41 3.7755 -5.5706 1.6917 H 1 noname 0.0279 87 H42 5.0543 -5.9159 0.5027 H 1 noname 0.0279 88 H43 5.4725 -5.6827 2.2171 H 1 noname 0.0279 89 H44 7.7107 1.4981 -0.8781 H 1 noname 0.0619 90 H45 5.6680 2.8303 -2.4085 H 1 noname 0.0578 91 H46 6.9495 4.6031 -3.9423 H 1 noname 0.0236 92 H47 6.7917 3.1824 -5.0030 H 1 noname 0.0236 93 H48 8.3801 3.9540 -4.7793 H 1 noname 0.0236 94 H49 5.0397 -5.2905 -10.7271 H 1 noname 0.0558 95 H50 3.8037 -4.2136 -11.4206 H 1 noname 0.0558 96 H51 5.3191 -3.5334 -10.7807 H 1 noname 0.0558 @BOND 1 1 9 1 2 1 13 1 3 9 2 1 4 2 15 1 5 3 11 1 6 3 25 1 7 4 22 1 8 4 29 1 9 21 5 1 10 5 74 1 11 6 8 1 12 6 45 1 13 7 25 2 14 8 17 2 15 9 10 1 16 9 12 1 17 10 11 1 18 10 46 1 19 10 47 1 20 11 14 1 21 11 48 1 22 12 17 1 23 12 49 1 24 12 50 1 25 13 14 1 26 13 18 1 27 13 51 1 28 14 52 1 29 14 53 1 30 15 16 1 31 15 19 1 32 15 54 1 33 16 17 1 34 16 20 1 35 16 55 1 36 18 24 1 37 18 56 1 38 18 57 1 39 19 26 2 40 19 28 1 41 20 58 1 42 20 59 1 43 20 60 1 44 21 22 1 45 21 23 1 46 21 27 1 47 22 31 1 48 22 61 1 49 23 25 1 50 23 32 2 51 24 30 2 52 24 62 1 53 26 33 1 54 26 63 1 55 27 29 1 56 27 36 2 57 28 64 1 58 28 65 1 59 28 66 1 60 29 67 1 61 29 68 1 62 30 35 1 63 30 38 1 64 31 34 2 65 31 69 1 66 32 34 1 67 32 70 1 68 33 39 1 69 33 40 1 70 33 71 1 71 34 41 1 72 35 37 1 73 35 72 1 74 35 73 1 75 36 42 1 76 36 75 1 77 37 43 1 78 37 44 1 79 37 76 1 80 38 77 1 81 38 78 1 82 38 79 1 83 39 80 1 84 39 81 1 85 39 82 1 86 40 83 1 87 40 84 1 88 40 85 1 89 41 86 1 90 41 87 1 91 41 88 1 92 42 43 2 93 42 89 1 94 43 90 1 95 44 91 1 96 44 92 1 97 44 93 1 98 45 94 1 99 45 95 1 100 45 96 1 @SUBSTRUCTURE 1 noname 1