@MOLECULE 50145412 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 5.0901 4.5194 0.4869 S 1 noname -0.0820 2 O1 5.0856 5.6601 -0.6379 O.2 1 noname -0.1923 3 O2 3.7021 3.7153 0.4021 O.2 1 noname -0.1923 4 N1 6.3696 3.4245 0.1341 N.3 1 noname 0.0975 5 C1 5.3057 5.1695 2.1030 C.2 1 noname 0.0614 6 C2 6.1753 2.6030 -0.9016 C.2 1 noname 0.0403 7 C3 5.3029 4.2726 3.2273 C.2 1 noname 0.1045 8 C4 5.4533 6.5875 2.2631 C.2 1 noname 0.0438 9 C5 5.5443 1.3451 -0.7441 C.2 1 noname 0.0652 10 C6 6.5004 3.0328 -2.2069 C.2 1 noname -0.0063 11 F1 5.1744 2.9902 3.0495 F 1 noname -0.1491 12 C7 5.4435 4.8128 4.5427 C.2 1 noname 0.0636 13 C8 5.5935 7.1262 3.5778 C.2 1 noname 0.0109 14 O3 5.2599 0.8799 0.4908 O.3 1 noname -0.2402 15 N2 5.2245 0.6047 -1.8453 N.2 1 noname -0.2234 16 C9 6.1819 2.2835 -3.3833 C.2 1 noname -0.0194 17 C10 5.5844 6.2301 4.6957 C.2 1 noname 0.0640 18 C11 6.3585 0.1221 0.9757 C.3 1 noname 0.0441 19 C12 5.5072 1.0393 -3.1121 C.2 1 noname 0.0003 20 C13 6.5172 2.7617 -4.7238 C.2 1 noname -0.0346 21 F2 5.7087 6.7216 5.8938 F 1 noname -0.1601 22 C14 6.2048 1.9445 -5.8577 C.2 1 noname -0.0153 23 C15 7.1655 4.0293 -4.9813 C.2 1 noname -0.0296 24 C16 6.5189 2.3524 -7.1779 C.2 1 noname 0.0057 25 C17 7.5075 4.4925 -6.2735 C.2 1 noname -0.0084 26 C18 7.1693 3.6256 -7.3554 C.2 1 noname 0.0425 27 C19 6.2463 1.5688 -8.3524 C.2 1 noname 0.0022 28 N3 7.4792 4.0174 -8.6255 N.2 1 noname -0.2540 29 C20 5.7243 0.3775 -8.3407 C.1 1 noname -0.0394 30 C21 6.5828 2.0439 -9.6375 C.2 1 noname -0.0140 31 C22 7.2154 3.2960 -9.7573 C.2 1 noname -0.0010 32 C23 5.2515 -0.7130 -8.2354 C.1 1 noname -0.0698 33 C24 4.6584 -1.9070 -7.9381 C.3 1 noname 0.0607 34 N4 4.3792 -2.0015 -6.4747 N.3 1 noname -0.2896 35 C25 4.0232 -3.4233 -6.1452 C.3 1 noname 0.0134 36 C26 3.4885 -0.9044 -5.9321 C.3 1 noname 0.0134 37 C27 2.9337 -3.6221 -5.0348 C.3 1 noname 0.0290 38 C28 1.9960 -1.3100 -5.7824 C.3 1 noname 0.0290 39 N5 1.8327 -2.6062 -5.0563 N.3 1 noname 0.0110 40 S2 0.3571 -3.3646 -5.5536 S 1 noname -0.0613 41 O4 -0.8719 -2.4257 -5.1846 O.2 1 noname -0.1932 42 O5 0.3879 -3.6044 -7.1251 O.2 1 noname -0.1932 43 C29 0.1801 -4.9443 -4.7089 C.3 1 noname 0.0604 44 H1 7.2733 3.2570 0.5528 H 1 noname 0.1507 45 H2 5.4588 7.2479 1.3959 H 1 noname 0.0641 46 H3 7.0203 3.9852 -2.3110 H 1 noname 0.0648 47 H4 5.4432 4.1563 5.4128 H 1 noname 0.0684 48 H5 5.7053 8.2004 3.7253 H 1 noname 0.0653 49 H6 6.3507 0.1274 2.0657 H 1 noname 0.0535 50 H7 6.2787 -0.9041 0.6169 H 1 noname 0.0535 51 H8 7.2894 0.5611 0.6169 H 1 noname 0.0535 52 H9 5.1888 0.3816 -3.9209 H 1 noname 0.0846 53 H10 5.7130 0.9828 -5.7116 H 1 noname 0.0636 54 H11 7.4134 4.6807 -4.1433 H 1 noname 0.0629 55 H12 7.9990 5.4535 -6.4255 H 1 noname 0.0645 56 H13 6.3574 1.4523 -10.5248 H 1 noname 0.0652 57 H14 7.5007 3.7067 -10.7258 H 1 noname 0.0839 58 H15 3.7040 -1.8860 -8.4642 H 1 noname 0.0570 59 H16 5.4032 -2.6619 -8.1901 H 1 noname 0.0570 60 H17 3.5939 -3.8170 -7.0665 H 1 noname 0.0444 61 H18 4.9442 -3.8494 -5.7475 H 1 noname 0.0444 62 H19 3.8546 -0.7106 -4.9239 H 1 noname 0.0444 63 H20 3.5163 -0.1150 -6.6832 H 1 noname 0.0444 64 H21 2.4415 -4.5708 -5.2485 H 1 noname 0.0458 65 H22 3.4336 -3.4707 -4.0781 H 1 noname 0.0458 66 H23 1.5260 -0.5595 -5.1467 H 1 noname 0.0458 67 H24 1.6141 -1.4896 -6.7873 H 1 noname 0.0458 68 H25 0.1980 -4.7839 -3.6309 H 1 noname 0.0440 69 H26 -0.7670 -5.4036 -4.9922 H 1 noname 0.0440 70 H27 1.0019 -5.6018 -4.9922 H 1 noname 0.0440 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 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 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 3 35 30 31 2 36 32 33 1 37 33 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 39 40 1 45 40 41 2 46 40 42 2 47 40 43 1 48 4 44 1 49 8 45 1 50 10 46 1 51 12 47 1 52 13 48 1 53 18 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 22 53 1 58 23 54 1 59 25 55 1 60 30 56 1 61 31 57 1 62 33 58 1 63 33 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 43 68 1 73 43 69 1 74 43 70 1 @SUBSTRUCTURE 1 noname 1