@MOLECULE DB07045 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.4594 2.4960 -5.3343 Cl 1 noname -0.0728 2 C1 4.9111 1.8436 -5.1823 C.2 1 noname 0.0203 3 C2 4.1352 1.6240 -6.3145 C.2 1 noname 0.0184 4 C3 4.4113 1.5257 -3.9248 C.2 1 noname -0.0110 5 Cl2 4.7419 2.0098 -7.8406 Cl 1 noname -0.0732 6 C4 2.8595 1.0864 -6.1892 C.2 1 noname -0.0171 7 C5 3.1355 0.9881 -3.7996 C.2 1 noname -0.0370 8 C6 2.3597 0.7685 -4.9318 C.2 1 noname -0.0415 9 C7 2.6105 0.6542 -2.4788 C.3 1 noname 0.0278 10 N1 1.4374 1.3983 -2.2374 N.3 1 noname -0.0903 11 C8 0.9556 1.0918 -1.0252 C.2 1 noname -0.0012 12 N2 0.5677 -0.1429 -0.6285 N.2 1 noname -0.2301 13 N3 0.7820 1.9685 -0.0102 N.3 1 noname 0.0219 14 C9 0.1534 -0.0200 0.6406 C.2 1 noname 0.0227 15 C10 0.3034 1.2995 1.0494 C.2 1 noname 0.0677 16 C11 1.0026 3.3639 -0.1219 C.3 1 noname 0.1603 17 C12 -0.3674 -0.9415 1.5760 C.2 1 noname 0.0736 18 N4 -0.0045 1.7385 2.3144 N.2 1 noname -0.2504 19 O1 -0.2037 4.0771 0.1033 O.3 1 noname -0.3483 20 C13 2.0013 3.9350 0.8802 C.3 1 noname 0.1258 21 N5 -0.6614 -0.4633 2.8305 N.2 1 noname -0.2533 22 N6 -0.5661 -2.2270 1.2541 N.3 1 noname -0.1028 23 C14 -0.4854 0.8415 3.2216 C.2 1 noname 0.0502 24 C15 0.2452 5.4197 0.1280 C.3 1 noname 0.1117 25 O2 3.3173 3.8068 0.3623 O.3 1 noname -0.3857 26 C16 1.5889 5.4064 0.8643 C.3 1 noname 0.1127 27 C17 -0.7544 6.2775 0.9064 C.3 1 noname 0.0722 28 O3 2.5411 6.1570 0.1253 O.3 1 noname -0.3873 29 O4 -2.0247 6.2147 0.2748 O.3 1 noname -0.3934 30 H1 5.0197 1.6979 -3.0370 H 1 noname 0.0642 31 H2 2.2511 0.9142 -7.0771 H 1 noname 0.0638 32 H3 1.3593 0.3470 -4.8336 H 1 noname 0.0626 33 H4 2.3064 -0.3922 -2.5044 H 1 noname 0.0483 34 H5 3.3408 0.9916 -1.7433 H 1 noname 0.0483 35 H6 0.9980 2.0662 -2.8546 H 1 noname 0.1313 36 H7 1.3335 3.4498 -1.1568 H 1 noname 0.0853 37 H8 2.0616 3.4463 1.8526 H 1 noname 0.0674 38 H9 -1.5054 -2.5778 1.1327 H 1 noname 0.1258 39 H10 0.2234 -2.8451 1.1327 H 1 noname 0.1258 40 H11 -0.7237 1.1603 4.2363 H 1 noname 0.1062 41 H12 0.3178 5.7646 -0.9034 H 1 noname 0.0656 42 H13 3.9424 3.7458 1.0884 H 1 noname 0.2107 43 H14 1.5748 5.8817 1.8451 H 1 noname 0.0657 44 H15 -0.8951 5.8250 1.8881 H 1 noname 0.0591 45 H16 -0.4408 7.3183 0.8260 H 1 noname 0.0591 46 H17 3.1257 6.6177 0.7315 H 1 noname 0.2106 47 H18 -2.7130 6.1806 0.9431 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 16 13 1 17 14 17 1 18 14 15 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 22 1 24 18 23 2 25 19 24 1 26 20 25 1 27 20 26 1 28 21 23 1 29 24 27 1 30 24 26 1 31 26 28 1 32 27 29 1 33 4 30 1 34 6 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 16 36 1 40 20 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1