@MOLECULE 222565 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0014 1.0332 -1.8001 Cl 1 noname -0.0310 2 C1 2.0160 1.2532 -0.4486 C.2 1 noname 0.0722 3 N1 1.8296 0.2389 0.4425 N.2 1 noname -0.2263 4 C2 1.3717 2.4938 -0.2250 C.2 1 noname 0.0397 5 C3 1.0556 0.3376 1.5797 C.2 1 noname 0.0708 6 S1 1.5611 3.8237 -1.3152 S.3 1 noname -0.0899 7 C4 0.5596 2.5941 0.9418 C.2 1 noname 0.0658 8 N2 0.4522 1.5440 1.7870 N.2 1 noname -0.2309 9 C5 0.8237 -0.7264 2.4780 C.2 1 noname -0.0181 10 C6 0.2842 3.7478 -2.5816 C.3 1 noname -0.0134 11 N3 -0.2145 3.6666 1.2612 N.3 1 noname -0.0856 12 C7 -0.0797 -0.5184 3.5894 C.2 1 noname -0.0123 13 C8 1.4522 -1.9885 2.2354 C.2 1 noname -0.0123 14 C9 0.3361 4.7705 2.0296 C.3 1 noname 0.0282 15 C10 -1.6347 3.5451 0.9940 C.3 1 noname 0.0282 16 C11 -0.3577 -1.5871 4.4516 C.2 1 noname -0.0219 17 C12 1.1768 -3.0763 3.0999 C.2 1 noname -0.0219 18 C13 -0.6579 5.2691 3.1309 C.3 1 noname 0.0599 19 C14 -2.4201 3.6602 2.3395 C.3 1 noname 0.0599 20 C15 0.2867 -2.8689 4.1892 C.2 1 noname -0.0038 21 O1 -1.6753 4.2710 3.4445 O.3 1 noname -0.3786 22 N4 0.1325 -3.9904 4.9495 N.3 1 noname -0.1236 23 C16 0.0142 -3.8730 6.3481 C.2 1 noname 0.1197 24 O2 0.2572 -2.7272 6.7847 O.2 1 noname -0.2544 25 N5 -0.3315 -4.8191 7.3597 N.3 1 noname -0.1327 26 C17 -0.6019 -4.4026 8.6525 C.2 1 noname -0.0525 27 C18 -0.7457 -5.4139 9.6547 C.2 1 noname -0.0357 28 C19 -0.7354 -3.0001 8.9985 C.2 1 noname -0.0357 29 C20 -1.0013 -5.0166 11.0005 C.2 1 noname -0.0584 30 C21 -0.9850 -2.6079 10.3223 C.2 1 noname -0.0584 31 C22 -1.1189 -3.6106 11.3467 C.2 1 noname -0.0308 32 N6 -1.3891 -3.1915 12.6540 N.3 1 noname -0.1341 33 C23 -2.5885 -3.6044 13.3788 C.3 1 noname 0.0159 34 C24 -0.5364 -2.2183 13.3218 C.3 1 noname 0.0159 35 C25 -3.3616 -2.4208 14.0752 C.3 1 noname 0.0112 36 C26 -1.3214 -0.8886 13.5492 C.3 1 noname 0.0112 37 N7 -2.8013 -1.0684 13.7628 N.3 1 noname -0.3037 38 C27 -3.2708 -0.1049 14.7571 C.3 1 noname -0.0132 39 H1 -0.6953 3.6896 -2.1070 H 1 noname 0.0347 40 H2 0.3346 4.6423 -3.2024 H 1 noname 0.0347 41 H3 0.4402 2.8655 -3.2024 H 1 noname 0.0347 42 H4 -0.5520 0.4458 3.7776 H 1 noname 0.0630 43 H5 2.1366 -2.1205 1.3974 H 1 noname 0.0630 44 H6 1.2061 4.3526 2.5361 H 1 noname 0.0459 45 H7 0.4611 5.5785 1.3087 H 1 noname 0.0459 46 H8 -1.8910 4.4066 0.3773 H 1 noname 0.0459 47 H9 -1.7740 2.5362 0.6057 H 1 noname 0.0459 48 H10 -1.0417 -1.4292 5.2854 H 1 noname 0.0639 49 H11 1.6385 -4.0491 2.9311 H 1 noname 0.0639 50 H12 -0.0903 5.3906 4.0535 H 1 noname 0.0580 51 H13 -1.2104 6.1121 2.7160 H 1 noname 0.0580 52 H14 -3.2491 4.3455 2.1627 H 1 noname 0.0580 53 H15 -2.6166 2.6428 2.6776 H 1 noname 0.0580 54 H16 0.1065 -4.8880 4.4872 H 1 noname 0.1385 55 H17 -0.3862 -5.8068 7.1560 H 1 noname 0.1385 56 H18 -0.6618 -6.4697 9.3973 H 1 noname 0.0639 57 H19 -0.6458 -2.2195 8.2430 H 1 noname 0.0639 58 H20 -1.1067 -5.7873 11.7641 H 1 noname 0.0639 59 H21 -1.0731 -1.5457 10.5503 H 1 noname 0.0639 60 H22 -3.2439 -4.0072 12.6066 H 1 noname 0.0448 61 H23 -2.2144 -4.2545 14.1696 H 1 noname 0.0448 62 H24 -0.3160 -2.6478 14.2991 H 1 noname 0.0448 63 H25 0.2733 -2.0131 12.6216 H 1 noname 0.0448 64 H26 -4.3674 -2.4106 13.6553 H 1 noname 0.0443 65 H27 -3.2206 -2.5406 15.1493 H 1 noname 0.0443 66 H28 -0.9502 -0.4680 14.4838 H 1 noname 0.0443 67 H29 -1.2368 -0.3191 12.6237 H 1 noname 0.0443 68 H30 -3.0813 -0.4938 15.7576 H 1 noname 0.0394 69 H31 -2.7405 0.8386 14.6276 H 1 noname 0.0394 70 H32 -4.3406 0.0589 14.6276 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 37 38 1 43 10 39 1 44 10 40 1 45 10 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 22 54 1 59 25 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 38 68 1 73 38 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1