@MOLECULE 50089321 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 5.7458 4.8130 0.0305 S 1 noname -0.0820 2 O1 5.4317 4.5713 -1.5093 O.2 1 noname -0.1923 3 O2 7.0504 5.7110 0.1708 O.2 1 noname -0.1923 4 N1 5.9988 3.3355 0.7891 N.3 1 noname 0.0975 5 C1 4.4075 5.6203 0.7722 C.2 1 noname 0.0614 6 C2 7.2053 2.8606 0.4509 C.2 1 noname 0.0403 7 C3 4.3864 5.8097 2.1491 C.2 1 noname 0.1045 8 C4 3.3534 6.0797 -0.0087 C.2 1 noname 0.0438 9 C5 8.3772 3.1574 1.2001 C.2 1 noname 0.0651 10 C6 7.4039 2.0240 -0.6828 C.2 1 noname -0.0063 11 F1 5.3731 5.3797 2.8801 F 1 noname -0.1491 12 C7 3.3112 6.4584 2.7451 C.2 1 noname 0.0636 13 C8 2.2781 6.7284 0.5873 C.2 1 noname 0.0109 14 O3 8.2787 3.9450 2.2921 O.3 1 noname -0.2402 15 N2 9.6104 2.6609 0.8387 N.2 1 noname -0.2234 16 C9 8.6613 1.4768 -1.1094 C.2 1 noname -0.0194 17 C10 2.2570 6.9177 1.9641 C.2 1 noname 0.0640 18 C11 8.0318 3.1401 3.4356 C.3 1 noname 0.0441 19 C12 9.7845 1.8528 -0.2614 C.2 1 noname 0.0003 20 C13 8.7408 0.6180 -2.3080 C.2 1 noname -0.0357 21 F2 1.2506 7.5249 2.5219 F 1 noname -0.1601 22 C14 10.0178 0.1185 -2.6614 C.2 1 noname -0.0194 23 C15 7.6583 0.2192 -3.1771 C.2 1 noname -0.0331 24 C16 10.3159 -0.7143 -3.7620 C.2 1 noname 0.0104 25 C17 7.8352 -0.6201 -4.3208 C.2 1 noname -0.0096 26 C18 9.1741 -1.0670 -4.5822 C.2 1 noname 0.0369 27 C19 11.6622 -1.1868 -4.0577 C.2 1 noname -0.0128 28 N3 9.4024 -1.8725 -5.6634 N.2 1 noname -0.2476 29 C20 12.9138 -0.8785 -3.2700 C.2 1 noname -0.0200 30 C21 11.7448 -2.0227 -5.2228 C.2 1 noname -0.0199 31 C22 10.6288 -2.3616 -6.0162 C.2 1 noname -0.0026 32 C23 14.2309 -1.3882 -3.6267 C.2 1 noname -0.0115 33 C24 12.8608 -0.0369 -2.0884 C.2 1 noname -0.0115 34 C25 15.3913 -1.0653 -2.8436 C.2 1 noname 0.0016 35 C26 14.0096 0.2830 -1.3130 C.2 1 noname 0.0016 36 N4 15.2064 -0.2516 -1.7388 N.2 1 noname -0.2520 37 H1 5.4533 2.7619 1.4164 H 1 noname 0.1507 38 H2 3.3699 5.9312 -1.0884 H 1 noname 0.0641 39 H3 6.5199 1.7824 -1.2731 H 1 noname 0.0648 40 H4 3.2947 6.6068 3.8248 H 1 noname 0.0684 41 H5 1.4515 7.0886 -0.0251 H 1 noname 0.0653 42 H6 8.0916 2.0875 3.1587 H 1 noname 0.0535 43 H7 8.7771 3.3574 4.2007 H 1 noname 0.0535 44 H8 7.0373 3.3574 3.8250 H 1 noname 0.0535 45 H9 10.8014 1.5140 -0.4590 H 1 noname 0.0846 46 H10 10.8542 0.4034 -2.0230 H 1 noname 0.0636 47 H11 6.6506 0.5718 -2.9574 H 1 noname 0.0629 48 H12 6.9968 -0.9033 -4.9574 H 1 noname 0.0645 49 H13 12.7128 -2.4240 -5.5229 H 1 noname 0.0645 50 H14 10.7136 -2.9980 -6.8970 H 1 noname 0.0839 51 H15 14.3512 -2.0273 -4.5015 H 1 noname 0.0645 52 H16 11.9058 0.3778 -1.7657 H 1 noname 0.0645 53 H17 16.3905 -1.4296 -3.0826 H 1 noname 0.0839 54 H18 13.9740 0.9145 -0.4252 H 1 noname 0.0839 @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 2 35 29 33 1 36 30 31 2 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 13 41 1 46 18 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 30 49 1 54 31 50 1 55 32 51 1 56 33 52 1 57 34 53 1 58 35 54 1 @SUBSTRUCTURE 1 noname 1