@MOLECULE 72710747 74 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.9863 -0.1065 5.7382 S.3 1 noname -0.0569 2 S2 4.1350 7.0143 0.4892 S.3 1 noname -0.0569 3 S3 3.4766 8.9633 0.9364 S.3 1 noname -0.0578 4 S4 3.9904 -1.9113 5.3170 S.3 1 noname -0.0578 5 O1 5.1602 4.0688 2.7588 O.3 1 noname -0.3885 6 O2 3.8728 3.5323 4.9536 O.3 1 noname -0.3885 7 O3 5.8702 2.0539 5.7063 O.2 1 noname -0.2818 8 O4 6.2578 6.4660 3.3076 O.2 1 noname -0.2818 9 O5 4.6557 -1.2751 1.7479 O.2 1 noname -0.2810 10 O6 1.2997 8.1677 3.8505 O.2 1 noname -0.2810 11 N1 3.8328 0.4810 3.2557 N.3 1 noname -0.0287 12 N2 2.7275 6.5081 2.7335 N.3 1 noname -0.0287 13 N3 0.6662 5.4063 2.4959 N.3 1 noname -0.1311 14 N4 2.3449 0.6673 1.5190 N.3 1 noname -0.1311 15 N5 4.7827 8.4094 3.2508 N.3 1 noname -0.0442 16 N6 6.0611 -0.2097 4.8291 N.3 1 noname -0.0442 17 C1 2.5942 2.5912 3.0318 C.3 1 noname 0.0706 18 C2 2.6854 4.0724 2.3189 C.3 1 noname 0.0706 19 C3 3.3111 1.4206 2.2512 C.3 1 noname 0.0866 20 C4 1.9712 5.2739 3.0590 C.3 1 noname 0.0866 21 C5 3.1084 2.4238 4.5118 C.3 1 noname 0.1054 22 C6 4.1122 4.6708 2.0077 C.3 1 noname 0.1054 23 C7 3.8639 1.0552 4.6232 C.3 1 noname 0.1864 24 C8 4.0637 6.2336 2.1451 C.3 1 noname 0.1864 25 C9 1.8238 4.0800 1.0862 C.2 1 noname -0.0568 26 C10 1.1892 2.0271 2.9082 C.2 1 noname -0.0568 27 C11 1.1070 1.0123 1.9251 C.2 1 noname -0.0268 28 C12 0.5903 4.7269 1.3495 C.2 1 noname -0.0268 29 C13 5.3446 1.0794 5.1263 C.2 1 noname 0.0654 30 C14 5.1769 6.9843 2.9533 C.2 1 noname 0.0654 31 C15 4.5893 -0.7637 2.8865 C.2 1 noname 0.0709 32 C16 2.3331 7.8786 3.2093 C.2 1 noname 0.0709 33 C17 5.2731 -1.3002 4.1709 C.3 1 noname 0.1550 34 C18 3.4425 8.8723 2.7602 C.3 1 noname 0.1550 35 C19 -0.0030 2.5698 3.4929 C.2 1 noname -0.0567 36 C20 2.0200 3.3510 -0.1261 C.2 1 noname -0.0567 37 C21 -0.1280 0.5241 1.3900 C.2 1 noname -0.0659 38 C22 -0.5617 4.5110 0.5466 C.2 1 noname -0.0659 39 C23 3.1187 10.2797 3.2736 C.3 1 noname -0.0271 40 C24 6.1833 -2.4798 3.8154 C.3 1 noname -0.0271 41 C25 -1.2418 2.1747 2.9124 C.2 1 noname -0.0894 42 C26 0.8764 3.1308 -0.9455 C.2 1 noname -0.0894 43 C27 5.6405 9.2732 3.9623 C.3 1 noname -0.0037 44 C28 7.4211 -0.3844 5.1574 C.3 1 noname -0.0037 45 C29 -1.2965 1.1828 1.8720 C.2 1 noname -0.0642 46 C30 -0.4010 3.6656 -0.5928 C.2 1 noname -0.0642 47 H1 1.9229 5.1414 4.1448 H 1 noname 0.0656 48 H2 4.1120 1.7885 1.6042 H 1 noname 0.0656 49 H3 4.3829 4.4198 0.9829 H 1 noname 0.0645 50 H4 2.2649 2.4358 5.2051 H 1 noname 0.0645 51 H5 2.4386 0.8551 0.5719 H 1 noname 0.1298 52 H6 0.0082 5.0620 3.1199 H 1 noname 0.1298 53 H7 6.0146 4.4844 2.5186 H 1 noname 0.2106 54 H8 4.1675 3.3793 5.8757 H 1 noname 0.2106 55 H9 2.9406 3.0027 -0.3937 H 1 noname 0.0626 56 H10 0.0348 3.2087 4.2871 H 1 noname 0.0626 57 H11 -1.4595 4.9390 0.7729 H 1 noname 0.0639 58 H12 -0.1686 -0.2386 0.7140 H 1 noname 0.0639 59 H13 3.0883 10.2709 4.3632 H 1 noname 0.0264 60 H14 2.1498 10.5940 2.8857 H 1 noname 0.0264 61 H15 3.8877 10.9751 2.9372 H 1 noname 0.0264 62 H16 6.9617 -2.1446 3.1300 H 1 noname 0.0264 63 H17 5.5934 -3.2635 3.3400 H 1 noname 0.0264 64 H18 6.6424 -2.8709 4.7234 H 1 noname 0.0264 65 H19 -2.1072 2.6033 3.2407 H 1 noname 0.0622 66 H20 0.9708 2.5813 -1.7997 H 1 noname 0.0622 67 H21 5.8379 8.8566 4.9501 H 1 noname 0.0399 68 H22 5.1672 10.2495 4.0677 H 1 noname 0.0399 69 H23 6.5794 9.3813 3.4193 H 1 noname 0.0399 70 H24 7.5533 -0.2668 6.2330 H 1 noname 0.0399 71 H25 7.7416 -1.3825 4.8590 H 1 noname 0.0399 72 H26 8.0199 0.3611 4.6342 H 1 noname 0.0399 73 H27 -2.2010 0.9431 1.4660 H 1 noname 0.0623 74 H28 -1.2137 3.4391 -1.1661 H 1 noname 0.0623 @BOND 1 1 4 1 2 1 23 1 3 2 3 1 4 2 24 1 5 3 34 1 6 4 33 1 7 22 5 1 8 5 53 1 9 21 6 1 10 6 54 1 11 7 29 2 12 8 30 2 13 9 31 2 14 10 32 2 15 11 19 1 16 11 23 1 17 11 31 1 18 12 20 1 19 12 24 1 20 12 32 1 21 13 20 1 22 13 28 1 23 13 52 1 24 14 19 1 25 14 27 1 26 14 51 1 27 15 30 1 28 15 34 1 29 15 43 1 30 16 29 1 31 16 33 1 32 16 44 1 33 17 18 1 34 17 19 1 35 17 21 1 36 17 26 1 37 18 20 1 38 18 22 1 39 18 25 1 40 19 48 1 41 20 47 1 42 21 23 1 43 21 50 1 44 22 24 1 45 22 49 1 46 23 29 1 47 24 30 1 48 25 28 1 49 25 36 2 50 26 27 1 51 26 35 2 52 27 37 2 53 28 38 2 54 31 33 1 55 32 34 1 56 33 40 1 57 34 39 1 58 35 41 1 59 35 56 1 60 36 42 1 61 36 55 1 62 37 45 1 63 37 58 1 64 38 46 1 65 38 57 1 66 39 59 1 67 39 60 1 68 39 61 1 69 40 62 1 70 40 63 1 71 40 64 1 72 41 45 2 73 41 65 1 74 42 46 2 75 42 66 1 76 43 67 1 77 43 68 1 78 43 69 1 79 44 70 1 80 44 71 1 81 44 72 1 82 45 73 1 83 46 74 1 @SUBSTRUCTURE 1 noname 1