@MOLECULE DB01167 87 93 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.9180 0.7349 1.5966 Cl 1 noname -0.0757 2 C1 17.6753 2.2770 2.2362 C.2 1 noname 0.0189 3 C2 16.6725 3.1405 1.6690 C.2 1 noname 0.0071 4 C3 18.4595 2.7207 3.3318 C.2 1 noname 0.0107 5 C4 16.4299 4.4609 2.2126 C.2 1 noname -0.0192 6 C5 15.8084 2.5955 0.5660 C.3 1 noname 0.2149 7 C6 18.2159 4.0402 3.8031 C.2 1 noname -0.0014 8 C7 17.2272 4.9285 3.2892 C.2 1 noname -0.0195 9 O1 14.4231 2.6252 0.9373 O.3 1 noname -0.3362 10 O2 16.0991 1.2348 0.1460 O.3 1 noname -0.3416 11 C8 16.0428 3.5150 -0.6402 C.3 1 noname 0.0156 12 Cl2 19.1750 4.5991 5.0734 Cl 1 noname -0.0825 13 C9 14.3564 1.4153 1.6607 C.3 1 noname 0.1087 14 C10 15.0684 0.4374 0.7286 C.3 1 noname 0.0792 15 N1 15.3986 3.2801 -1.8580 N.3 1 noname 0.0188 16 C11 12.9218 1.0869 1.9883 C.3 1 noname 0.0820 17 N2 14.4282 4.0137 -2.2792 N.2 1 noname -0.2517 18 C12 15.9216 2.4625 -2.7743 C.2 1 noname -0.0071 19 O3 12.8723 -0.1115 2.7789 O.3 1 noname -0.2775 20 C13 14.3881 3.7747 -3.5916 C.2 1 noname 0.0762 21 N3 15.3003 2.8357 -3.8928 N.2 1 noname -0.1976 22 C14 11.5747 -0.3726 3.1053 C.2 1 noname -0.0321 23 C15 11.0932 0.1447 4.3546 C.2 1 noname -0.0324 24 C16 10.7713 -1.1662 2.2199 C.2 1 noname -0.0324 25 C17 9.7486 -0.1130 4.7082 C.2 1 noname -0.0559 26 C18 9.4219 -1.4272 2.5892 C.2 1 noname -0.0559 27 C19 8.9189 -0.9053 3.8310 C.2 1 noname -0.0437 28 N4 7.6335 -1.2055 4.2406 N.3 1 noname -0.1359 29 C20 6.4598 -0.6613 3.5470 C.3 1 noname 0.0163 30 C21 7.4746 -2.0752 5.4065 C.3 1 noname 0.0163 31 C22 5.3044 -1.7141 3.4316 C.3 1 noname 0.0163 32 C23 6.3858 -3.1541 5.1433 C.3 1 noname 0.0163 33 N5 5.1920 -2.4395 4.6928 N.3 1 noname -0.1333 34 C24 4.0493 -2.3637 5.4909 C.2 1 noname -0.0243 35 C25 2.7387 -2.7198 4.9908 C.2 1 noname -0.0560 36 C26 4.2191 -1.9063 6.8413 C.2 1 noname -0.0560 37 C27 1.6140 -2.6591 5.8672 C.2 1 noname -0.0270 38 C28 3.1091 -1.8544 7.7148 C.2 1 noname -0.0270 39 C29 1.8136 -2.2457 7.2420 C.2 1 noname -0.0473 40 N6 0.8049 -2.2926 8.1991 N.3 1 noname -0.0995 41 C30 0.4267 -1.3209 9.0650 C.2 1 noname 0.1051 42 C31 0.1010 -3.3888 8.5482 C.2 1 noname 0.0623 43 O4 0.8286 -0.1373 9.0584 O.2 1 noname -0.2547 44 N7 -0.4518 -1.8465 9.9290 N.3 1 noname 0.0909 45 N8 -0.6479 -3.0834 9.6171 N.2 1 noname -0.2376 46 C32 -1.0610 -1.1623 11.0009 C.3 1 noname 0.0378 47 C33 -0.1958 -1.3053 12.2547 C.3 1 noname -0.0382 48 C34 -2.4451 -1.7582 11.2656 C.3 1 noname -0.0471 49 C35 1.1883 -0.7094 11.9899 C.3 1 noname -0.0638 50 H1 19.2125 2.0789 3.7892 H 1 noname 0.0653 51 H2 15.6462 5.1033 1.8110 H 1 noname 0.0628 52 H3 17.0864 5.9268 3.7034 H 1 noname 0.0638 53 H4 15.6530 4.4937 -0.3601 H 1 noname 0.0551 54 H5 17.0926 3.4037 -0.9114 H 1 noname 0.0551 55 H6 14.8381 1.4862 2.6359 H 1 noname 0.0653 56 H7 14.3900 0.1535 -0.0759 H 1 noname 0.0596 57 H8 15.5579 -0.3320 1.3257 H 1 noname 0.0596 58 H9 12.5392 1.8827 2.6274 H 1 noname 0.0600 59 H10 12.4162 0.8489 1.0525 H 1 noname 0.0600 60 H11 16.6712 1.6823 -2.6418 H 1 noname 0.1030 61 H12 13.7208 4.2652 -4.3002 H 1 noname 0.1079 62 H13 11.7352 0.7211 5.0207 H 1 noname 0.0650 63 H14 11.1765 -1.5616 1.2885 H 1 noname 0.0650 64 H15 9.3582 0.2925 5.6417 H 1 noname 0.0640 65 H16 8.7839 -2.0174 1.9314 H 1 noname 0.0640 66 H17 6.1029 0.1459 4.1867 H 1 noname 0.0448 67 H18 6.8049 -0.4437 2.5362 H 1 noname 0.0448 68 H19 8.4290 -2.5903 5.5160 H 1 noname 0.0448 69 H20 7.1103 -1.4273 6.2038 H 1 noname 0.0448 70 H21 4.3646 -1.1735 3.3192 H 1 noname 0.0448 71 H22 5.5975 -2.4577 2.6905 H 1 noname 0.0448 72 H23 6.7093 -3.7716 4.3054 H 1 noname 0.0448 73 H24 6.1256 -3.6189 6.0943 H 1 noname 0.0448 74 H25 2.5990 -3.0330 3.9561 H 1 noname 0.0639 75 H26 5.1983 -1.5962 7.2060 H 1 noname 0.0639 76 H27 0.6242 -2.9227 5.4947 H 1 noname 0.0640 77 H28 3.2506 -1.5164 8.7414 H 1 noname 0.0640 78 H29 0.1320 -4.3580 8.0505 H 1 noname 0.0997 79 H30 -1.1267 -0.1242 10.6751 H 1 noname 0.0490 80 H31 -0.6593 -0.6930 13.0283 H 1 noname 0.0280 81 H32 -0.0525 -2.3734 12.4180 H 1 noname 0.0280 82 H33 -2.6104 -1.8294 12.3407 H 1 noname 0.0247 83 H34 -3.2073 -1.1174 10.8224 H 1 noname 0.0247 84 H35 -2.5035 -2.7523 10.8224 H 1 noname 0.0247 85 H36 1.6803 -0.4975 12.9392 H 1 noname 0.0231 86 H37 1.7872 -1.4205 11.4210 H 1 noname 0.0231 87 H38 1.0834 0.2144 11.4210 H 1 noname 0.0231 @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 5 8 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 9 13 1 14 10 14 1 15 11 15 1 16 13 16 1 17 13 14 1 18 15 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 39 40 1 46 40 41 1 47 40 42 1 48 41 43 2 49 41 44 1 50 42 45 2 51 44 46 1 52 44 45 1 53 46 47 1 54 46 48 1 55 47 49 1 56 4 50 1 57 5 51 1 58 8 52 1 59 11 53 1 60 11 54 1 61 13 55 1 62 14 56 1 63 14 57 1 64 16 58 1 65 16 59 1 66 18 60 1 67 20 61 1 68 23 62 1 69 24 63 1 70 25 64 1 71 26 65 1 72 29 66 1 73 29 67 1 74 30 68 1 75 30 69 1 76 31 70 1 77 31 71 1 78 32 72 1 79 32 73 1 80 35 74 1 81 36 75 1 82 37 76 1 83 38 77 1 84 42 78 1 85 46 79 1 86 47 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @SUBSTRUCTURE 1 noname 1