@MOLECULE 222561 68 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7300 0.7302 -2.0265 Cl 1 noname -0.0310 2 C1 1.8573 1.0660 -0.6224 C.2 1 noname 0.0722 3 N1 1.6390 0.0816 0.3103 N.2 1 noname -0.2263 4 C2 1.3442 2.3618 -0.3947 C.2 1 noname 0.0397 5 C3 0.9580 0.2527 1.4976 C.2 1 noname 0.0708 6 S1 1.5578 3.6550 -1.5238 S.3 1 noname -0.0899 7 C4 0.6390 2.5276 0.8299 C.2 1 noname 0.0658 8 N2 0.4944 1.5055 1.7191 N.2 1 noname -0.2309 9 C5 0.6835 -0.7408 2.4851 C.2 1 noname -0.0181 10 C6 0.1859 3.6670 -2.6890 C.3 1 noname -0.0134 11 N3 -0.0470 3.6378 1.1675 N.3 1 noname -0.0856 12 C7 -0.1073 -0.4569 3.6709 C.2 1 noname -0.0123 13 C8 1.2162 -2.0553 2.2826 C.2 1 noname -0.0123 14 C9 0.5651 4.7210 1.9004 C.3 1 noname 0.0282 15 C10 -1.4759 3.5609 1.0280 C.3 1 noname 0.0282 16 C11 -0.3463 -1.4728 4.6378 C.2 1 noname -0.0219 17 C12 0.9836 -3.0803 3.2441 C.2 1 noname -0.0219 18 C13 -0.3499 5.3222 3.0461 C.3 1 noname 0.0599 19 C14 -2.1642 3.6345 2.4313 C.3 1 noname 0.0599 20 C15 0.2100 -2.7711 4.4059 C.2 1 noname -0.0038 21 O1 -1.5464 4.5434 3.3981 O.3 1 noname -0.3786 22 N4 -0.0025 -3.7342 5.3130 N.3 1 noname -0.1236 23 C16 -0.1582 -3.4150 6.6051 C.2 1 noname 0.1199 24 O2 -0.1052 -2.2188 6.9642 O.2 1 noname -0.2544 25 N5 -0.3707 -4.3780 7.5122 N.3 1 noname -0.1293 26 C17 -0.5264 -4.0588 8.8043 C.2 1 noname -0.0326 27 C18 -0.7469 -5.0578 9.7453 C.2 1 noname -0.0238 28 C19 -0.4675 -2.7287 9.2036 C.2 1 noname -0.0238 29 C20 -0.9084 -4.7267 11.0856 C.2 1 noname -0.0221 30 C21 -0.6290 -2.3976 10.5439 C.2 1 noname -0.0221 31 C22 -0.8495 -3.3966 11.4849 C.2 1 noname 0.0016 32 O3 -1.0063 -3.0750 12.7866 O.3 1 noname -0.2746 33 C23 -2.3819 -2.8474 13.0555 C.3 1 noname 0.0661 34 C24 -2.5597 -2.4830 14.5308 C.3 1 noname 0.0217 35 N6 -3.9760 -2.2487 14.8077 N.3 1 noname -0.3070 36 C25 -4.1459 -1.9004 16.2174 C.3 1 noname -0.0135 37 C26 -4.7378 -3.4605 14.5098 C.3 1 noname -0.0135 38 H1 -0.7562 3.6751 -2.1410 H 1 noname 0.0347 39 H2 0.2494 4.5564 -3.3159 H 1 noname 0.0347 40 H3 0.2339 2.7765 -3.3159 H 1 noname 0.0347 41 H4 -0.5282 0.5346 3.8378 H 1 noname 0.0630 42 H5 1.8026 -2.2771 1.3909 H 1 noname 0.0630 43 H6 1.4298 4.2603 2.3780 H 1 noname 0.0459 44 H7 0.7069 5.4993 1.1506 H 1 noname 0.0459 45 H8 -1.7545 4.4534 0.4678 H 1 noname 0.0459 46 H9 -1.6671 2.5728 0.6093 H 1 noname 0.0459 47 H10 -0.9376 -1.2629 5.5291 H 1 noname 0.0639 48 H11 1.3893 -4.0808 3.0938 H 1 noname 0.0639 49 H12 0.2436 5.3137 3.9603 H 1 noname 0.0580 50 H13 -0.7535 6.2610 2.6670 H 1 noname 0.0580 51 H14 -3.1576 4.0535 2.2716 H 1 noname 0.0580 52 H15 -2.0546 2.6501 2.8863 H 1 noname 0.0580 53 H16 -0.0453 -4.7006 5.0229 H 1 noname 0.1385 54 H17 -0.4136 -5.3445 7.2221 H 1 noname 0.1385 55 H18 -0.7931 -6.1009 9.4322 H 1 noname 0.0640 56 H19 -0.2946 -1.9453 8.4657 H 1 noname 0.0640 57 H20 -1.0813 -5.5101 11.8235 H 1 noname 0.0650 58 H21 -0.5828 -1.3545 10.8570 H 1 noname 0.0650 59 H22 -2.6552 -1.9780 12.4576 H 1 noname 0.0585 60 H23 -2.8743 -3.8044 12.8824 H 1 noname 0.0585 61 H24 -2.2787 -3.3551 15.1211 H 1 noname 0.0454 62 H25 -2.0596 -1.5287 14.6963 H 1 noname 0.0454 63 H26 -4.2174 -2.8119 16.8107 H 1 noname 0.0394 64 H27 -3.2899 -1.3148 16.5527 H 1 noname 0.0394 65 H28 -5.0571 -1.3148 16.3397 H 1 noname 0.0394 66 H29 -5.0385 -3.9389 15.4419 H 1 noname 0.0394 67 H30 -5.6249 -3.1994 13.9327 H 1 noname 0.0394 68 H31 -4.1179 -4.1467 13.9327 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 33 34 1 38 34 35 1 39 35 36 1 40 35 37 1 41 10 38 1 42 10 39 1 43 10 40 1 44 12 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 19 51 1 55 19 52 1 56 22 53 1 57 25 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 36 63 1 67 36 64 1 68 36 65 1 69 37 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1