@MOLECULE 222596 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0162 0.8271 -1.9700 Cl 1 noname -0.0310 2 C1 2.0393 1.1109 -0.6242 C.2 1 noname 0.0722 3 N1 1.8502 0.1335 0.3131 N.2 1 noname -0.2263 4 C2 1.4051 2.3627 -0.4504 C.2 1 noname 0.0397 5 C3 1.0833 0.2886 1.4403 C.2 1 noname 0.0708 6 S1 1.5970 3.6400 -1.6013 S.3 1 noname -0.0899 7 C4 0.6029 2.5252 0.7120 C.2 1 noname 0.0658 8 N2 0.4899 1.5078 1.6042 N.2 1 noname -0.2309 9 C5 0.8409 -0.7466 2.3788 C.2 1 noname -0.0181 10 C6 0.3110 3.5164 -2.8547 C.3 1 noname -0.0134 11 N3 -0.1534 3.6208 0.9916 N.3 1 noname -0.0856 12 C7 -0.0625 -0.4674 3.4571 C.2 1 noname -0.0123 13 C8 1.4460 -2.0379 2.1985 C.2 1 noname -0.0123 14 C9 0.4242 4.7493 1.7051 C.3 1 noname 0.0282 15 C10 -1.5792 3.5070 0.7442 C.3 1 noname 0.0282 16 C11 -0.3757 -1.4905 4.3678 C.2 1 noname -0.0219 17 C12 1.1414 -3.0744 3.1205 C.2 1 noname -0.0219 18 C13 -0.5454 5.2989 2.8035 C.3 1 noname 0.0599 19 C14 -2.3574 3.7371 2.0803 C.3 1 noname 0.0599 20 C15 0.2477 -2.7778 4.1986 C.2 1 noname -0.0038 21 O1 -1.5536 4.3082 3.1622 O.3 1 noname -0.3786 22 N4 0.0482 -3.7812 5.1003 N.3 1 noname -0.1235 23 C16 0.1255 -3.4770 6.4851 C.2 1 noname 0.1202 24 O2 0.7312 -2.4390 6.8291 O.2 1 noname -0.2544 25 N5 -0.4422 -4.2795 7.4912 N.3 1 noname -0.1232 26 C17 -0.5448 -3.8289 8.7732 C.2 1 noname -0.0049 27 C18 -0.3012 -4.8370 9.7412 C.2 1 noname -0.0197 28 C19 -0.8787 -2.4604 9.1241 C.2 1 noname -0.0197 29 C20 -0.4531 -4.5165 11.1156 C.2 1 noname -0.0094 30 C21 -1.0610 -2.1340 10.4830 C.2 1 noname -0.0094 31 C22 -0.8910 -3.1806 11.4188 C.2 1 noname -0.0108 32 C23 -1.3152 -2.7625 12.7503 C.2 1 noname 0.0145 33 O3 -1.0622 -1.6200 13.1899 O.2 1 noname -0.2950 34 N6 -2.0520 -3.7461 13.5477 N.3 1 noname -0.0662 35 C24 -2.2045 -3.3423 14.9433 C.3 1 noname 0.0189 36 C25 -3.0276 -4.7794 13.0890 C.3 1 noname 0.0189 37 C26 -1.4725 -4.5103 15.6594 C.3 1 noname 0.0113 38 C27 -2.4161 -6.0610 13.7626 C.3 1 noname 0.0113 39 N7 -1.8175 -5.8818 15.1433 N.3 1 noname -0.3037 40 C28 -0.6606 -6.7633 15.2910 C.3 1 noname -0.0132 41 H1 -0.6609 3.4230 -2.3701 H 1 noname 0.0347 42 H2 0.3224 4.4116 -3.4765 H 1 noname 0.0347 43 H3 0.4927 2.6398 -3.4765 H 1 noname 0.0347 44 H4 -0.5094 0.5187 3.5839 H 1 noname 0.0630 45 H5 2.1291 -2.2292 1.3709 H 1 noname 0.0630 46 H6 1.2997 4.3432 2.2116 H 1 noname 0.0459 47 H7 0.5429 5.5275 0.9511 H 1 noname 0.0459 48 H8 -1.8234 4.3246 0.0659 H 1 noname 0.0459 49 H9 -1.7395 2.4747 0.4334 H 1 noname 0.0459 50 H10 -1.0780 -1.2923 5.1775 H 1 noname 0.0639 51 H11 1.5794 -4.0657 3.0043 H 1 noname 0.0639 52 H12 0.0375 5.4528 3.7116 H 1 noname 0.0580 53 H13 -1.1035 6.1272 2.3672 H 1 noname 0.0580 54 H14 -3.1169 4.4927 1.8794 H 1 noname 0.0580 55 H15 -2.6506 2.7546 2.4503 H 1 noname 0.0580 56 H16 -0.1485 -4.7104 4.7569 H 1 noname 0.1385 57 H17 -0.7862 -5.2069 7.2869 H 1 noname 0.1385 58 H18 -0.0028 -5.8395 9.4344 H 1 noname 0.0639 59 H19 -0.9919 -1.6812 8.3704 H 1 noname 0.0639 60 H20 -0.2457 -5.2527 11.8921 H 1 noname 0.0631 61 H21 -1.3207 -1.1224 10.7948 H 1 noname 0.0631 62 H22 -1.6423 -2.4193 15.0857 H 1 noname 0.0449 63 H23 -3.2667 -3.3763 15.1851 H 1 noname 0.0449 64 H24 -3.9925 -4.5566 13.5443 H 1 noname 0.0449 65 H25 -2.9428 -4.8646 12.0056 H 1 noname 0.0449 66 H26 -0.4120 -4.3850 15.4411 H 1 noname 0.0443 67 H27 -1.8212 -4.5011 16.6920 H 1 noname 0.0443 68 H28 -3.2496 -6.7470 13.9136 H 1 noname 0.0443 69 H29 -1.5740 -6.3560 13.1365 H 1 noname 0.0443 70 H30 -0.4556 -6.9195 16.3502 H 1 noname 0.0394 71 H31 -0.8711 -7.7218 14.8166 H 1 noname 0.0394 72 H32 0.2076 -6.3060 14.8166 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 2 37 32 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 39 40 1 45 10 41 1 46 10 42 1 47 10 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 14 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 17 51 1 56 18 52 1 57 18 53 1 58 19 54 1 59 19 55 1 60 22 56 1 61 25 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 40 70 1 75 40 71 1 76 40 72 1 @SUBSTRUCTURE 1 noname 1