@MOLECULE 76962941 96 100 1 SMALL USER_CHARGES @ATOM 1 O1 10.4374 -11.4599 -2.2658 O.3 1 noname -0.3456 2 O2 4.8337 -8.4329 3.3052 O.3 1 noname -0.3672 3 O3 9.1484 -13.1033 -3.3345 O.3 1 noname -0.3413 4 O4 7.1623 -9.4088 -1.1331 O.3 1 noname -0.2017 5 O5 6.0822 -6.3003 0.8257 O.3 1 noname -0.3812 6 O6 2.1889 -7.8309 2.7014 O.3 1 noname -0.3858 7 O7 6.1403 -7.4854 -1.7988 O.2 1 noname -0.2503 8 O8 10.5924 -12.8541 1.1812 O.3 1 noname -0.2031 9 N1 10.6333 -13.7839 0.3084 N.2 1 noname -0.2084 10 C1 5.6805 -7.5920 1.3036 C.3 1 noname 0.1328 11 C2 4.5900 -7.3566 2.3840 C.3 1 noname 0.1214 12 C3 5.1950 -8.5178 0.1320 C.3 1 noname 0.0989 13 C4 9.1247 -12.0699 -2.3083 C.3 1 noname 0.1769 14 C5 8.0350 -9.5826 -2.3099 C.3 1 noname 0.0749 15 C6 7.9210 -11.1492 -2.6157 C.3 1 noname 0.0289 16 C7 3.1338 -7.1823 1.8403 C.3 1 noname 0.1043 17 C8 6.7666 -8.1441 2.1126 C.2 1 noname -0.0274 18 C9 9.5431 -9.1811 -1.9409 C.3 1 noname 0.0010 19 C10 10.6155 -10.0769 -2.6094 C.3 1 noname 0.0670 20 C11 8.8878 -12.7283 -0.9228 C.3 1 noname 0.0426 21 C12 3.8288 -8.2229 -0.3032 C.2 1 noname -0.0592 22 C13 2.8940 -7.6028 0.4502 C.2 1 noname -0.0528 23 C14 6.2744 -8.5187 3.4136 C.3 1 noname 0.0716 24 C15 6.1630 -8.4652 -1.0122 C.2 1 noname 0.1462 25 C16 10.1394 -14.1367 -3.1643 C.3 1 noname 0.0871 26 C17 12.0470 -9.6879 -2.1222 C.3 1 noname -0.0080 27 C18 10.0138 -14.8076 -1.7580 C.3 1 noname 0.0186 28 C19 9.8708 -13.7840 -0.7251 C.2 1 noname 0.0662 29 C20 8.0440 -8.1638 1.6680 C.2 1 noname -0.0467 30 C21 1.5855 -7.3028 -0.1362 C.3 1 noname -0.0413 31 C22 10.0112 -15.1373 -4.2613 C.2 1 noname -0.0593 32 C23 12.2364 -10.0443 -0.7259 C.2 1 noname -0.0807 33 C24 9.2169 -8.2991 2.3153 C.2 1 noname -0.0653 34 C25 12.1583 -9.2485 0.3692 C.2 1 noname -0.0788 35 C26 11.1218 -15.7174 -4.7820 C.2 1 noname -0.0690 36 C27 11.2956 -9.6088 2.8763 C.3 1 noname -0.0221 37 C28 12.3310 -9.8529 1.7033 C.3 1 noname -0.0262 38 C29 8.6700 -15.4953 -4.7466 C.3 1 noname -0.0413 39 C30 9.8939 -9.4597 2.4370 C.2 1 noname -0.0751 40 C31 11.1308 -16.7324 -5.8564 C.3 1 noname -0.0286 41 C32 11.9950 -7.8004 0.2990 C.3 1 noname -0.0439 42 C33 11.8076 -8.5287 3.8835 C.3 1 noname -0.0587 43 C34 11.8238 -16.1606 -7.1218 C.3 1 noname -0.0593 44 C35 11.6767 -18.0804 -5.3134 C.3 1 noname -0.0593 45 C36 10.9003 -13.3979 2.4518 C.3 1 noname 0.0662 46 H1 4.8001 -6.4303 2.9364 H 1 noname 0.0669 47 H2 5.1559 -9.5561 0.4772 H 1 noname 0.0488 48 H3 7.6572 -8.9469 -3.2407 H 1 noname 0.0612 49 H4 6.9972 -11.5415 -2.1639 H 1 noname 0.0348 50 H5 7.7537 -11.1855 -3.6932 H 1 noname 0.0348 51 H6 2.8931 -6.1093 1.8743 H 1 noname 0.0677 52 H7 9.6840 -9.1537 -0.8607 H 1 noname 0.0320 53 H8 9.6815 -8.1600 -2.3186 H 1 noname 0.0320 54 H9 10.5919 -9.9910 -3.7006 H 1 noname 0.0608 55 H10 7.8883 -13.1599 -0.8532 H 1 noname 0.0385 56 H11 8.9290 -11.9373 -0.1650 H 1 noname 0.0385 57 H12 3.5705 -8.5161 -1.2235 H 1 noname 0.0585 58 H13 6.5612 -9.5403 3.6776 H 1 noname 0.0615 59 H14 6.6571 -7.8264 4.1706 H 1 noname 0.0615 60 H15 11.1191 -13.6507 -3.2411 H 1 noname 0.0656 61 H16 12.2187 -8.6248 -2.2853 H 1 noname 0.0336 62 H17 12.7823 -10.2361 -2.7153 H 1 noname 0.0336 63 H18 9.1357 -15.4584 -1.7323 H 1 noname 0.0359 64 H19 10.8904 -15.4327 -1.5618 H 1 noname 0.0359 65 H20 5.2856 -5.8908 0.4324 H 1 noname 0.2114 66 H21 8.1859 -7.9825 0.7158 H 1 noname 0.0623 67 H22 1.0785 -8.2227 -0.4370 H 1 noname 0.0277 68 H23 0.9308 -6.7806 0.5680 H 1 noname 0.0277 69 H24 1.6942 -6.6581 -1.0141 H 1 noname 0.0277 70 H25 2.2705 -7.3990 3.5804 H 1 noname 0.2110 71 H26 12.4238 -11.0155 -0.5926 H 1 noname 0.0576 72 H27 9.6563 -7.4459 2.5794 H 1 noname 0.0619 73 H28 12.0168 -15.4332 -4.4011 H 1 noname 0.0579 74 H29 11.2990 -10.5320 3.4694 H 1 noname 0.0346 75 H30 12.4511 -10.9391 1.6035 H 1 noname 0.0318 76 H31 13.3312 -9.5340 1.9959 H 1 noname 0.0318 77 H32 8.0941 -15.9503 -3.9094 H 1 noname 0.0277 78 H33 8.2029 -14.5908 -5.1960 H 1 noname 0.0277 79 H34 8.5887 -16.2276 -5.5312 H 1 noname 0.0277 80 H35 9.4260 -10.2886 2.1408 H 1 noname 0.0578 81 H36 10.1767 -17.0371 -6.2565 H 1 noname 0.0340 82 H37 10.9332 -7.5544 0.2920 H 1 noname 0.0276 83 H38 12.4608 -7.4261 -0.6126 H 1 noname 0.0276 84 H39 12.4692 -7.3390 1.1652 H 1 noname 0.0276 85 H40 11.0695 -8.3897 4.6734 H 1 noname 0.0236 86 H41 11.9600 -7.5857 3.3586 H 1 noname 0.0236 87 H42 12.7503 -8.8576 4.3208 H 1 noname 0.0236 88 H43 11.6786 -18.8204 -6.1137 H 1 noname 0.0236 89 H44 11.0414 -18.4280 -4.4987 H 1 noname 0.0236 90 H45 12.6933 -17.9394 -4.9465 H 1 noname 0.0236 91 H46 11.8255 -16.9159 -7.9077 H 1 noname 0.0236 92 H47 11.2823 -15.2795 -7.4658 H 1 noname 0.0236 93 H48 12.8504 -15.8850 -6.8806 H 1 noname 0.0236 94 H49 10.8671 -12.6084 3.2026 H 1 noname 0.0558 95 H50 10.1721 -14.1691 2.7031 H 1 noname 0.0558 96 H51 11.8986 -13.8348 2.4278 H 1 noname 0.0558 @BOND 1 1 13 1 2 1 19 1 3 2 11 1 4 2 23 1 5 13 3 1 6 3 25 1 7 4 14 1 8 4 24 1 9 10 5 1 10 5 65 1 11 16 6 1 12 6 70 1 13 7 24 2 14 8 9 1 15 8 45 1 16 9 28 2 17 10 11 1 18 10 12 1 19 10 17 1 20 11 16 1 21 11 46 1 22 12 21 1 23 12 24 1 24 12 47 1 25 13 15 1 26 13 20 1 27 14 15 1 28 14 18 1 29 14 48 1 30 15 49 1 31 15 50 1 32 16 22 1 33 16 51 1 34 17 23 1 35 17 29 2 36 18 19 1 37 18 52 1 38 18 53 1 39 19 26 1 40 19 54 1 41 20 28 1 42 20 55 1 43 20 56 1 44 21 22 2 45 21 57 1 46 22 30 1 47 23 58 1 48 23 59 1 49 25 27 1 50 25 31 1 51 25 60 1 52 26 32 1 53 26 61 1 54 26 62 1 55 27 28 1 56 27 63 1 57 27 64 1 58 29 33 1 59 29 66 1 60 30 67 1 61 30 68 1 62 30 69 1 63 31 35 2 64 31 38 1 65 32 34 2 66 32 71 1 67 33 39 2 68 33 72 1 69 34 37 1 70 34 41 1 71 35 40 1 72 35 73 1 73 36 37 1 74 36 39 1 75 36 42 1 76 36 74 1 77 37 75 1 78 37 76 1 79 38 77 1 80 38 78 1 81 38 79 1 82 39 80 1 83 40 43 1 84 40 44 1 85 40 81 1 86 41 82 1 87 41 83 1 88 41 84 1 89 42 85 1 90 42 86 1 91 42 87 1 92 43 91 1 93 43 92 1 94 43 93 1 95 44 88 1 96 44 89 1 97 44 90 1 98 45 94 1 99 45 95 1 100 45 96 1 @SUBSTRUCTURE 1 noname 1