@MOLECULE 50346971 75 81 1 SMALL USER_CHARGES @ATOM 1 O1 12.4966 -2.7104 -6.4396 O.2 1 noname -0.2762 2 C1 12.1452 -3.2142 -7.5282 C.2 1 noname 0.1014 3 N1 11.4867 -4.4377 -7.5194 N.3 1 noname -0.1147 4 C2 12.4294 -2.5242 -8.7170 C.2 1 noname 0.0510 5 C3 11.1836 -5.1172 -8.7269 C.2 1 noname 0.0145 6 C4 11.1468 -4.8286 -6.2459 C.2 1 noname -0.0169 7 C5 12.0202 -3.1148 -9.9263 C.2 1 noname 0.0024 8 C6 10.7758 -6.4806 -8.9028 C.2 1 noname 0.0167 9 C7 11.4007 -4.3801 -9.9535 C.2 1 noname 0.0112 10 C8 9.9985 -4.2041 -5.6318 C.2 1 noname -0.0310 11 C9 11.9724 -5.7761 -5.5469 C.2 1 noname -0.0345 12 C10 10.4777 -6.9833 -10.2262 C.2 1 noname 0.0435 13 C11 10.8572 -7.4381 -7.8729 C.2 1 noname -0.0081 14 C12 11.0574 -4.8853 -11.2184 C.2 1 noname 0.0096 15 C13 9.7026 -4.5212 -4.2923 C.2 1 noname -0.0345 16 C14 11.6292 -6.1076 -4.2209 C.2 1 noname -0.0389 17 N2 10.5885 -6.1529 -11.2984 N.2 1 noname -0.2433 18 C15 10.1807 -8.3459 -10.5135 C.2 1 noname -0.0073 19 C16 10.7916 -8.8282 -8.1497 C.2 1 noname -0.0318 20 C17 10.5118 -5.4686 -3.5762 C.2 1 noname -0.0425 21 C18 8.5689 -3.8848 -3.6279 C.3 1 noname 0.0030 22 C19 10.3645 -9.2650 -9.4463 C.2 1 noname -0.0247 23 C20 11.3482 -9.7230 -7.1717 C.2 1 noname 0.0098 24 C21 10.2103 -5.7603 -2.1952 C.2 1 noname -0.0244 25 C22 10.9731 -11.0237 -6.8445 C.2 1 noname 0.0275 26 C23 12.4848 -9.4847 -6.3815 C.2 1 noname -0.0747 27 C24 10.4501 -7.0910 -1.6874 C.2 1 noname -0.0335 28 C25 9.6869 -4.7257 -1.3258 C.2 1 noname -0.0335 29 N3 11.8422 -11.4706 -5.9226 N.2 1 noname -0.2991 30 N4 12.7294 -10.5737 -5.6474 N.3 1 noname -0.0313 31 C26 10.1919 -7.3880 -0.3445 C.2 1 noname -0.0139 32 C27 9.3823 -5.0072 0.0140 C.2 1 noname -0.0139 33 C28 9.6453 -6.3272 0.4342 C.2 1 noname -0.0115 34 C29 9.2423 -6.5061 1.7772 C.2 1 noname 0.0117 35 O2 9.1835 -5.5764 2.6106 O.2 1 noname -0.2962 36 N5 8.8971 -7.9107 2.0927 N.3 1 noname -0.0757 37 C30 8.6985 -8.0684 3.5102 C.3 1 noname 0.0168 38 C31 8.0340 -9.4728 3.6517 C.3 1 noname -0.0244 39 C32 10.0112 -7.7096 4.3063 C.3 1 noname -0.0244 40 C33 8.5687 -10.1108 4.9739 C.3 1 noname -0.0006 41 C34 10.8292 -8.9966 4.4230 C.3 1 noname -0.0006 42 N6 10.0708 -10.0514 5.1687 N.3 1 noname -0.3061 43 C35 10.6513 -11.3625 4.8835 C.3 1 noname -0.0133 44 H1 12.9484 -1.5658 -8.7017 H 1 noname 0.0675 45 H2 12.1866 -2.5808 -10.8619 H 1 noname 0.0631 46 H3 9.3632 -3.5024 -6.1723 H 1 noname 0.0642 47 H4 12.8436 -6.2352 -6.0142 H 1 noname 0.0639 48 H5 10.9728 -7.0976 -6.8439 H 1 noname 0.0636 49 H6 11.1540 -4.2979 -12.1314 H 1 noname 0.0846 50 H7 12.2251 -6.8546 -3.6965 H 1 noname 0.0629 51 H8 9.8323 -8.6672 -11.4951 H 1 noname 0.0645 52 H9 8.6946 -3.9553 -2.5475 H 1 noname 0.0280 53 H10 8.5186 -2.8359 -3.9202 H 1 noname 0.0280 54 H11 7.6473 -4.3880 -3.9202 H 1 noname 0.0280 55 H12 10.1747 -10.3233 -9.6252 H 1 noname 0.0629 56 H13 10.1370 -11.5975 -7.2441 H 1 noname 0.0863 57 H14 13.0924 -8.5806 -6.3434 H 1 noname 0.0813 58 H15 10.8326 -7.8849 -2.3288 H 1 noname 0.0629 59 H16 9.5182 -3.7117 -1.6883 H 1 noname 0.0629 60 H17 13.4772 -10.7007 -4.9806 H 1 noname 0.1747 61 H18 10.4016 -8.3757 0.0660 H 1 noname 0.0630 62 H19 8.9696 -4.2518 0.6827 H 1 noname 0.0630 63 H20 8.8085 -8.6646 1.4264 H 1 noname 0.1316 64 H21 7.9979 -7.3338 3.9074 H 1 noname 0.0470 65 H22 6.9637 -9.3114 3.7804 H 1 noname 0.0295 66 H23 8.3974 -10.0858 2.8270 H 1 noname 0.0295 67 H24 10.5937 -7.0204 3.6948 H 1 noname 0.0295 68 H25 9.7206 -7.4280 5.3184 H 1 noname 0.0295 69 H26 8.1578 -9.5108 5.7859 H 1 noname 0.0431 70 H27 8.3370 -11.1740 4.9108 H 1 noname 0.0431 71 H28 10.9613 -9.3789 3.4108 H 1 noname 0.0431 72 H29 11.7002 -8.7620 5.0349 H 1 noname 0.0431 73 H30 10.8768 -11.8717 5.8205 H 1 noname 0.0394 74 H31 9.9413 -11.9571 4.3087 H 1 noname 0.0394 75 H32 11.5688 -11.2364 4.3087 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 18 2 19 13 19 1 20 14 17 2 21 15 20 2 22 15 21 1 23 16 20 1 24 18 22 1 25 19 23 1 26 19 22 2 27 20 24 1 28 23 25 1 29 23 26 2 30 24 27 2 31 24 28 1 32 25 29 2 33 26 30 1 34 27 31 1 35 28 32 2 36 29 30 1 37 31 33 2 38 32 33 1 39 33 34 1 40 34 35 2 41 34 36 1 42 36 37 1 43 37 38 1 44 37 39 1 45 38 40 1 46 39 41 1 47 40 42 1 48 41 42 1 49 42 43 1 50 4 44 1 51 7 45 1 52 10 46 1 53 11 47 1 54 13 48 1 55 14 49 1 56 16 50 1 57 18 51 1 58 21 52 1 59 21 53 1 60 21 54 1 61 22 55 1 62 25 56 1 63 26 57 1 64 27 58 1 65 28 59 1 66 30 60 1 67 31 61 1 68 32 62 1 69 36 63 1 70 37 64 1 71 38 65 1 72 38 66 1 73 39 67 1 74 39 68 1 75 40 69 1 76 40 70 1 77 41 71 1 78 41 72 1 79 43 73 1 80 43 74 1 81 43 75 1 @SUBSTRUCTURE 1 noname 1