@MOLECULE DB01745 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 4.4906 2.5153 -0.0171 S 1 noname -0.1152 2 O1 5.3542 1.9490 -1.2537 O.2 1 noname -0.1979 3 O2 4.3633 1.3820 1.1150 O.2 1 noname -0.1979 4 N1 2.8363 2.8711 -0.5102 N.3 1 noname 0.0070 5 C1 5.3186 3.9028 0.6882 C.2 1 noname 0.0246 6 C2 2.1551 1.7187 -1.1307 C.3 1 noname 0.1023 7 C3 6.1842 3.6110 1.7772 C.2 1 noname 0.0259 8 C4 5.1237 5.2258 0.1881 C.2 1 noname 0.0174 9 C5 0.8137 2.2207 -1.6862 C.2 1 noname 0.0514 10 C6 1.8389 0.5171 -0.2305 C.3 1 noname -0.0025 11 C7 6.8597 4.6917 2.3804 C.2 1 noname -0.0183 12 C8 5.7953 6.3261 0.7768 C.2 1 noname -0.0223 13 O3 -0.2289 2.1421 -1.0012 O.2 1 noname -0.2888 14 N2 0.7793 2.8052 -3.0621 N.3 1 noname -0.0641 15 C9 1.1698 -0.5163 -1.0154 C.2 1 noname -0.0448 16 C10 6.6636 6.0460 1.8739 C.2 1 noname -0.0157 17 C11 7.7278 4.4210 3.4786 C.2 1 noname -0.0446 18 C12 -0.3536 3.7672 -3.0845 C.3 1 noname 0.0066 19 C13 2.0612 3.1872 -3.7716 C.3 1 noname 0.0066 20 C14 0.7833 -1.7069 -0.4111 C.2 1 noname -0.0317 21 C15 0.9194 -0.3096 -2.3669 C.2 1 noname -0.0522 22 C16 7.3561 7.1356 2.4778 C.2 1 noname -0.0423 23 C17 8.4044 5.5276 4.0615 C.2 1 noname -0.0567 24 C18 0.0042 5.2737 -2.8744 C.3 1 noname -0.0276 25 C19 2.2047 4.6673 -4.2183 C.3 1 noname -0.0276 26 C20 0.1463 -2.6908 -1.1584 C.2 1 noname -0.0243 27 C21 0.2824 -1.2934 -3.1142 C.2 1 noname -0.0512 28 C22 8.2254 6.8556 3.5731 C.2 1 noname -0.0565 29 C23 1.4669 5.6488 -3.2779 C.3 1 noname 0.0475 30 C24 -0.2319 -3.8557 -0.5671 C.2 1 noname -0.0766 31 C25 -0.1041 -2.4840 -2.5099 C.2 1 noname -0.0366 32 C26 1.4827 6.9869 -3.8616 C.2 1 noname 0.1406 33 N3 -0.8162 -4.7581 -1.2526 N.2 1 noname -0.2746 34 N4 0.0041 -4.0505 0.7066 N.3 1 noname -0.1374 35 O4 2.1646 7.8914 -3.3329 O.2 1 noname -0.2533 36 O5 0.7610 7.2474 -4.9724 O.3 1 noname -0.2086 37 C27 0.7764 8.5489 -5.5401 C.3 1 noname 0.0453 38 H1 2.2902 3.7177 -0.4386 H 1 noname 0.1451 39 H2 2.8911 1.3773 -1.8585 H 1 noname 0.0579 40 H3 6.3253 2.5922 2.1380 H 1 noname 0.0645 41 H4 4.4534 5.3979 -0.6540 H 1 noname 0.0639 42 H5 2.7874 0.0840 0.0871 H 1 noname 0.0337 43 H6 1.1128 0.8442 0.5137 H 1 noname 0.0337 44 H7 5.6508 7.3399 0.4034 H 1 noname 0.0629 45 H8 7.8686 3.4086 3.8574 H 1 noname 0.0629 46 H9 -0.7529 3.6867 -4.0955 H 1 noname 0.0435 47 H10 -0.9673 3.4776 -2.2315 H 1 noname 0.0435 48 H11 2.8443 3.0260 -3.0308 H 1 noname 0.0435 49 H12 2.0519 2.6018 -4.6910 H 1 noname 0.0435 50 H13 0.9797 -1.8691 0.6487 H 1 noname 0.0632 51 H14 1.2225 0.6241 -2.8408 H 1 noname 0.0625 52 H15 7.2246 8.1541 2.1125 H 1 noname 0.0629 53 H16 9.0759 5.3538 4.9023 H 1 noname 0.0622 54 H17 -0.6419 5.8287 -3.5545 H 1 noname 0.0288 55 H18 -0.0596 5.4457 -1.7999 H 1 noname 0.0288 56 H19 3.2643 4.9085 -4.1332 H 1 noname 0.0288 57 H20 1.7046 4.7426 -5.1839 H 1 noname 0.0288 58 H21 0.0860 -1.1313 -4.1740 H 1 noname 0.0622 59 H22 8.7652 7.6750 4.0476 H 1 noname 0.0622 60 H23 2.0496 5.6639 -2.3568 H 1 noname 0.0409 61 H24 -0.6036 -3.2555 -3.0959 H 1 noname 0.0630 62 H25 -1.2486 -5.4262 -0.6306 H 1 noname 0.1888 63 H26 0.9552 -4.1257 1.0383 H 1 noname 0.1257 64 H27 -0.7649 -4.1257 1.3570 H 1 noname 0.1257 65 H28 0.7852 9.2927 -4.7434 H 1 noname 0.0536 66 H29 1.6678 8.6659 -6.1563 H 1 noname 0.0536 67 H30 -0.1120 8.6870 -6.1563 H 1 noname 0.0536 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 11 17 2 17 12 16 1 18 14 18 1 19 14 19 1 20 15 20 2 21 15 21 1 22 16 22 2 23 17 23 1 24 18 24 1 25 19 25 1 26 20 26 1 27 21 27 2 28 22 28 1 29 23 28 2 30 24 29 1 31 25 29 1 32 26 30 1 33 26 31 2 34 27 31 1 35 29 32 1 36 30 33 2 37 30 34 1 38 32 35 2 39 32 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 7 40 1 44 8 41 1 45 10 42 1 46 10 43 1 47 12 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 27 58 1 62 28 59 1 63 29 60 1 64 31 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 37 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1