@MOLECULE 222615 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8257 0.8307 -2.0062 Cl 1 noname -0.0310 2 C1 1.9196 1.1331 -0.6157 C.2 1 noname 0.0722 3 N1 1.7091 0.1359 0.3052 N.2 1 noname -0.2263 4 C2 1.3704 2.4140 -0.3873 C.2 1 noname 0.0397 5 C3 1.0028 0.2804 1.4811 C.2 1 noname 0.0708 6 S1 1.5722 3.7213 -1.5022 S.3 1 noname -0.0899 7 C4 0.6393 2.5521 0.8255 C.2 1 noname 0.0658 8 N2 0.5042 1.5195 1.7039 N.2 1 noname -0.2309 9 C5 0.7353 -0.7277 2.4557 C.2 1 noname -0.0181 10 C6 0.2217 3.7089 -2.6922 C.3 1 noname -0.0134 11 N3 -0.0801 3.6422 1.1591 N.3 1 noname -0.0856 12 C7 -0.0836 -0.4733 3.6290 C.2 1 noname -0.0123 13 C8 1.3041 -2.0269 2.2527 C.2 1 noname -0.0123 14 C9 0.4915 4.7341 1.9115 C.3 1 noname 0.0282 15 C10 -1.5038 3.5311 0.9929 C.3 1 noname 0.0282 16 C11 -0.3147 -1.5027 4.5834 C.2 1 noname -0.0219 17 C12 1.0797 -3.0653 3.2017 C.2 1 noname -0.0219 18 C13 -0.4587 5.3030 3.0449 C.3 1 noname 0.0599 19 C14 -2.2190 3.5760 2.3840 C.3 1 noname 0.0599 20 C15 0.2779 -2.7849 4.3515 C.2 1 noname -0.0038 21 O1 -1.6416 4.4920 3.3690 O.3 1 noname -0.3786 22 N4 0.0730 -3.7604 5.2471 N.3 1 noname -0.1236 23 C16 -0.1139 -3.4558 6.5386 C.2 1 noname 0.1198 24 O2 -0.0972 -2.2617 6.9079 O.2 1 noname -0.2544 25 N5 -0.3188 -4.4313 7.4342 N.3 1 noname -0.1306 26 C17 -0.5057 -4.1267 8.7256 C.2 1 noname -0.0350 27 C18 -0.7182 -5.1386 9.6546 C.2 1 noname -0.0312 28 C19 -0.4871 -2.7989 9.1363 C.2 1 noname -0.0312 29 C20 -0.9121 -4.8227 10.9943 C.2 1 noname -0.0377 30 C21 -0.6810 -2.4830 10.4759 C.2 1 noname -0.0377 31 C22 -0.8935 -3.4949 11.4049 C.2 1 noname -0.0217 32 N6 -1.0804 -3.1903 12.6964 N.3 1 noname 0.0808 33 S2 -2.7196 -2.9640 12.9869 S 1 noname -0.0432 34 O3 -2.9800 -2.9281 14.5550 O.2 1 noname -0.1910 35 O4 -3.1876 -1.5889 12.3402 O.2 1 noname -0.1910 36 C23 -3.6513 -4.3191 12.2548 C.3 1 noname 0.0605 37 H1 -0.7303 3.7002 -2.1613 H 1 noname 0.0347 38 H2 0.2806 4.5995 -3.3179 H 1 noname 0.0347 39 H3 0.2969 2.8196 -3.3179 H 1 noname 0.0347 40 H4 -0.5320 0.5061 3.7959 H 1 noname 0.0630 41 H5 1.9118 -2.2268 1.3702 H 1 noname 0.0630 42 H6 1.3587 4.2911 2.4013 H 1 noname 0.0459 43 H7 0.6274 5.5219 1.1705 H 1 noname 0.0459 44 H8 -1.7944 4.4210 0.4347 H 1 noname 0.0459 45 H9 -1.6628 2.5421 0.5631 H 1 noname 0.0459 46 H10 -0.9271 -1.3149 5.4653 H 1 noname 0.0639 47 H11 1.5128 -4.0542 3.0511 H 1 noname 0.0639 48 H12 0.1182 5.3017 3.9698 H 1 noname 0.0580 49 H13 -0.8786 6.2347 2.6659 H 1 noname 0.0580 50 H14 -3.2196 3.9717 2.2095 H 1 noname 0.0580 51 H15 -2.0932 2.5909 2.8332 H 1 noname 0.0580 52 H16 0.0595 -4.7252 4.9487 H 1 noname 0.1385 53 H17 -0.3323 -5.3961 7.1358 H 1 noname 0.1385 54 H18 -0.7328 -6.1799 9.3326 H 1 noname 0.0639 55 H19 -0.3205 -2.0054 8.4078 H 1 noname 0.0639 56 H20 -1.0787 -5.6162 11.7228 H 1 noname 0.0640 57 H21 -0.6664 -1.4417 10.7980 H 1 noname 0.0640 58 H22 -0.2497 -3.1455 13.2691 H 1 noname 0.1502 59 H23 -4.0761 -4.9370 13.0459 H 1 noname 0.0440 60 H24 -4.4543 -3.9162 11.6376 H 1 noname 0.0440 61 H25 -2.9876 -4.9246 11.6376 H 1 noname 0.0440 @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 2 38 33 35 2 39 33 36 1 40 10 37 1 41 10 38 1 42 10 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 22 52 1 56 25 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 32 58 1 62 36 59 1 63 36 60 1 64 36 61 1 @SUBSTRUCTURE 1 noname 1