@MOLECULE 72942034 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 5.0571 6.0742 -0.3350 S 1 noname -0.0954 2 S2 -0.1520 1.1737 -6.4993 S 1 noname -0.0910 3 O1 4.2135 6.8502 0.7860 O.2 1 noname -0.1945 4 O2 4.8589 6.8202 -1.7429 O.2 1 noname -0.1945 5 O3 -0.3915 -0.4134 -6.5848 O.2 1 noname -0.1942 6 O4 0.4841 1.6351 -7.8971 O.2 1 noname -0.1942 7 O5 3.7395 -5.4329 -1.5128 O.2 1 noname -0.2917 8 O6 6.6124 -3.4966 -3.6265 O.3 1 noname -0.2150 9 O7 5.0182 -5.0834 -3.7412 O.2 1 noname -0.2533 10 N1 3.4467 0.5726 -0.5612 N.3 1 noname 0.0187 11 N2 6.7328 6.0564 0.0483 N.3 1 noname 0.1038 12 N3 -1.6975 1.8813 -6.1529 N.3 1 noname 0.1041 13 N4 4.1834 -0.1215 -1.2721 N.2 1 noname -0.2836 14 N5 9.0161 5.6676 -0.2466 N.2 1 noname -0.2440 15 N6 -3.6431 2.2434 -4.8124 N.2 1 noname -0.2440 16 C1 3.2385 2.7090 -1.6774 C.2 1 noname -0.0055 17 C2 2.4142 2.3288 -2.8468 C.2 1 noname -0.0082 18 C3 4.5264 4.4085 -0.4355 C.2 1 noname 0.0026 19 C4 3.6840 1.8493 -0.5994 C.2 1 noname 0.0214 20 C5 3.7104 4.0429 -1.5280 C.2 1 noname 0.0293 21 C6 0.9007 1.5868 -5.1342 C.2 1 noname 0.0220 22 C7 4.9337 3.4963 0.5698 C.2 1 noname 0.0174 23 C8 2.0658 3.3010 -3.8679 C.2 1 noname -0.0203 24 C9 1.9506 0.9735 -3.0250 C.2 1 noname -0.0203 25 C10 4.5046 2.1685 0.5174 C.2 1 noname -0.0207 26 C11 1.3082 2.9486 -5.0149 C.2 1 noname 0.0187 27 C12 1.2076 0.5796 -4.1679 C.2 1 noname 0.0187 28 C13 7.7411 5.6693 -0.7788 C.2 1 noname 0.0337 29 C14 -2.4627 1.5594 -5.0560 C.2 1 noname 0.0337 30 C15 4.0812 -1.3873 -1.2533 C.2 1 noname 0.0171 31 C16 7.5486 5.3020 -2.1504 C.2 1 noname -0.0136 32 C17 -2.0794 0.5256 -4.1408 C.2 1 noname -0.0136 33 C18 4.7783 -2.0467 -2.2005 C.2 1 noname 0.0552 34 C19 3.2795 -2.0594 -0.3700 C.2 1 noname 0.0143 35 C20 8.7064 4.9777 -2.9059 C.2 1 noname -0.0408 36 C21 4.6881 -3.3832 -2.2877 C.2 1 noname 0.1143 37 C22 10.1608 5.3540 -0.9473 C.2 1 noname -0.0032 38 C23 -2.9053 0.2582 -3.0248 C.2 1 noname -0.0408 39 C24 3.1189 -3.3919 -0.4468 C.2 1 noname 0.0462 40 C25 10.0047 5.0058 -2.3189 C.2 1 noname -0.0431 41 C26 3.8386 -4.1900 -1.4237 C.2 1 noname 0.1052 42 C27 -4.4887 2.0121 -3.7392 C.2 1 noname -0.0032 43 C28 -4.1049 0.9938 -2.8210 C.2 1 noname -0.0431 44 C29 5.4304 -4.0177 -3.2343 C.2 1 noname 0.1192 45 H1 3.4552 4.7462 -2.2213 H 1 noname 0.0646 46 H2 5.5386 3.8088 1.3293 H 1 noname 0.0640 47 H3 2.3750 4.2667 -3.7571 H 1 noname 0.0629 48 H4 2.1632 0.2790 -2.3088 H 1 noname 0.0629 49 H5 4.7600 1.4805 1.2258 H 1 noname 0.0640 50 H6 1.0653 3.6400 -5.7243 H 1 noname 0.0639 51 H7 0.9041 -0.3859 -4.2949 H 1 noname 0.0639 52 H8 3.4964 0.2618 0.3563 H 1 noname 0.1559 53 H9 6.8602 5.6562 0.9227 H 1 noname 0.1522 54 H10 -1.6365 2.8461 -6.2327 H 1 noname 0.1522 55 H11 6.6180 5.2747 -2.5671 H 1 noname 0.0656 56 H12 -1.2240 -0.0091 -4.2921 H 1 noname 0.0656 57 H13 5.3553 -1.5463 -2.8303 H 1 noname 0.0655 58 H14 2.8088 -1.5541 0.3394 H 1 noname 0.0647 59 H15 8.6069 4.7197 -3.8877 H 1 noname 0.0624 60 H16 11.0789 5.3706 -0.5030 H 1 noname 0.0839 61 H17 -2.6384 -0.4683 -2.3604 H 1 noname 0.0624 62 H18 2.4949 -3.8400 0.1776 H 1 noname 0.0664 63 H19 10.8233 4.7762 -2.8824 H 1 noname 0.0638 64 H20 -5.3476 2.5474 -3.6126 H 1 noname 0.0839 65 H21 -4.6935 0.7911 -2.0129 H 1 noname 0.0638 66 H22 7.3312 -4.0881 -3.9329 H 1 noname 0.2216 @BOND 1 1 3 2 2 1 4 2 3 1 11 1 4 1 18 1 5 2 5 2 6 2 6 2 7 2 12 1 8 2 21 1 9 7 41 2 10 8 44 1 11 8 66 1 12 9 44 2 13 10 13 1 14 10 19 1 15 10 52 1 16 11 28 1 17 11 53 1 18 12 29 1 19 12 54 1 20 13 30 2 21 14 28 1 22 14 37 2 23 15 29 1 24 15 42 2 25 16 17 1 26 16 19 2 27 16 20 1 28 17 23 2 29 17 24 1 30 18 20 2 31 18 22 1 32 19 25 1 33 20 45 1 34 21 26 2 35 21 27 1 36 22 25 2 37 22 46 1 38 23 26 1 39 23 47 1 40 24 27 2 41 24 48 1 42 25 49 1 43 26 50 1 44 27 51 1 45 28 31 2 46 29 32 2 47 30 33 1 48 30 34 1 49 31 35 1 50 31 55 1 51 32 38 1 52 32 56 1 53 33 36 2 54 33 57 1 55 34 39 2 56 34 58 1 57 35 40 2 58 35 59 1 59 36 41 1 60 36 44 1 61 37 40 1 62 37 60 1 63 38 43 2 64 38 61 1 65 39 41 1 66 39 62 1 67 40 63 1 68 42 43 1 69 42 64 1 70 43 65 1 @SUBSTRUCTURE 1 noname 1