@MOLECULE DB03288 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.4281 -0.9170 -4.7079 Cl 1 noname -0.0834 2 C1 -2.3059 0.2317 -4.1911 C.2 1 noname -0.0051 3 C2 -2.2518 0.5761 -2.8088 C.2 1 noname -0.0059 4 C3 -1.4309 0.8363 -5.1544 C.2 1 noname -0.0167 5 C4 -1.2942 1.5604 -2.4473 C.2 1 noname -0.0153 6 C5 -0.4585 1.8100 -4.7746 C.2 1 noname -0.0308 7 C6 -0.4170 2.1573 -3.3951 C.2 1 noname -0.0654 8 C7 -1.0347 2.1202 -1.2090 C.2 1 noname 0.0038 9 N1 0.3647 3.0398 -2.7607 N.3 1 noname -0.0251 10 C8 -0.0066 3.0345 -1.4581 C.2 1 noname -0.0557 11 C9 0.5484 3.8806 -0.3765 C.2 1 noname 0.0148 12 O1 0.1739 3.8517 0.8157 O.2 1 noname -0.2900 13 N2 1.5869 4.7461 -0.8967 N.3 1 noname -0.0697 14 C10 2.1256 5.5440 0.1964 C.3 1 noname 0.0429 15 C11 3.2318 6.3742 -0.4496 C.3 1 noname 0.1205 16 O2 4.2268 5.5305 -1.0344 O.3 1 noname -0.3769 17 N3 3.8076 7.2982 0.5423 N.3 1 noname -0.2721 18 C12 4.8715 8.1195 -0.0266 C.3 1 noname 0.0122 19 C13 4.3332 6.5342 1.6725 C.3 1 noname 0.0242 20 C14 5.5076 8.9835 1.0372 C.3 1 noname -0.0374 21 C15 4.4670 9.1291 -1.0997 C.3 1 noname -0.0374 22 C16 5.4182 5.5749 1.1791 C.3 1 noname 0.0560 23 C17 6.4232 9.8511 0.1981 C.3 1 noname -0.0517 24 C18 5.6846 10.0577 -1.1385 C.3 1 noname -0.0517 25 O3 5.9288 4.8328 2.2769 O.3 1 noname -0.3949 26 H1 -2.9059 0.1130 -2.0700 H 1 noname 0.0645 27 H2 -1.5069 0.5482 -6.2029 H 1 noname 0.0638 28 H3 0.2167 2.2643 -5.4997 H 1 noname 0.0643 29 H4 -1.5242 1.8944 -0.2617 H 1 noname 0.0651 30 H5 1.0920 3.5998 -3.1821 H 1 noname 0.1529 31 H6 1.8855 4.7866 -1.8607 H 1 noname 0.1315 32 H7 1.3329 6.2169 0.5236 H 1 noname 0.0474 33 H8 2.5801 4.8520 0.9053 H 1 noname 0.0474 34 H9 2.8631 6.9692 -1.2851 H 1 noname 0.0790 35 H10 4.7319 5.1022 -0.3395 H 1 noname 0.2122 36 H11 5.4955 7.3305 -0.4463 H 1 noname 0.0468 37 H12 4.8109 7.2607 2.3298 H 1 noname 0.0455 38 H13 3.5028 5.9308 2.0392 H 1 noname 0.0455 39 H14 4.7360 9.6161 1.4759 H 1 noname 0.0282 40 H15 6.1210 8.3489 1.6769 H 1 noname 0.0282 41 H16 4.4026 8.6068 -2.0542 H 1 noname 0.0282 42 H17 3.6132 9.6973 -0.7306 H 1 noname 0.0282 43 H18 4.9477 4.8405 0.5254 H 1 noname 0.0576 44 H19 6.2558 6.1704 0.8160 H 1 noname 0.0576 45 H20 6.4967 10.8195 0.6930 H 1 noname 0.0267 46 H21 7.3245 9.2723 -0.0036 H 1 noname 0.0267 47 H22 6.3394 9.7033 -1.9346 H 1 noname 0.0267 48 H23 5.3127 11.0822 -1.1542 H 1 noname 0.0267 49 H24 5.8444 3.8939 2.0954 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 17 18 1 20 17 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 23 24 1 28 3 26 1 29 4 27 1 30 6 28 1 31 8 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 25 49 1 @SUBSTRUCTURE 1 noname 1