@MOLECULE 50314362 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.9630 -1.4095 -0.1328 O.2 1 noname -0.2789 2 C1 1.3699 -0.3166 -0.2600 C.2 1 noname 0.1111 3 C2 0.1796 0.2029 0.3960 C.2 1 noname 0.0421 4 C3 1.6559 0.8269 -1.1082 C.2 1 noname 0.0604 5 C4 -0.5686 -0.3365 1.4843 C.2 1 noname 0.0474 6 C5 -0.1674 1.4238 -0.2151 C.2 1 noname 0.0508 7 O2 0.6799 1.7494 -1.2120 O.3 1 noname -0.1827 8 C6 2.8328 0.9680 -1.7283 C.2 1 noname 0.0302 9 O3 -0.2325 -1.5066 2.0676 O.3 1 noname -0.2765 10 C7 -1.6936 0.4287 1.9242 C.2 1 noname -0.0267 11 C8 -1.2895 2.1931 0.2110 C.2 1 noname -0.0239 12 C9 3.3217 2.0276 -2.4951 C.2 1 noname -0.0168 13 C10 -2.0475 1.6670 1.2999 C.2 1 noname -0.0231 14 C11 4.4520 2.0592 -3.3275 C.2 1 noname -0.0337 15 C12 2.8103 3.3323 -2.5524 C.2 1 noname -0.0980 16 C13 5.3841 1.0676 -3.7759 C.2 1 noname -0.0062 17 C14 4.5954 3.3731 -3.7840 C.2 1 noname 0.0770 18 N1 3.5787 4.1224 -3.3169 N.3 1 noname -0.0242 19 N2 5.1975 -0.2669 -3.4660 N.3 1 noname -0.1279 20 C15 6.4632 1.4791 -4.6153 C.2 1 noname -0.0626 21 N3 5.6345 3.7342 -4.5909 N.2 1 noname -0.2869 22 C16 3.3613 5.4898 -3.5832 C.3 1 noname -0.0597 23 C17 3.9663 -0.9327 -3.9013 C.3 1 noname 0.0038 24 C18 6.2506 -1.0298 -2.8202 C.3 1 noname 0.0038 25 C19 6.5810 2.8423 -5.0144 C.2 1 noname -0.0081 26 C20 4.0872 -2.4559 -4.2022 C.3 1 noname -0.0288 27 C21 6.6768 -2.2256 -3.7346 C.3 1 noname -0.0288 28 C22 5.5401 -2.8236 -4.6315 C.3 1 noname 0.0353 29 C23 5.6312 -4.3746 -4.6956 C.2 1 noname 0.0448 30 O4 4.6814 -5.0844 -4.2999 O.2 1 noname -0.2940 31 N4 6.8777 -5.0033 -5.2401 N.3 1 noname -0.0659 32 C24 7.1328 -6.4355 -4.8093 C.3 1 noname 0.0294 33 C25 7.2688 -4.5248 -6.6225 C.3 1 noname 0.0294 34 C26 8.2499 -7.1666 -5.6511 C.3 1 noname 0.0600 35 C27 7.8379 -5.6336 -7.5563 C.3 1 noname 0.0600 36 O5 8.7975 -6.4683 -6.8342 O.3 1 noname -0.3786 37 H1 3.4810 0.1027 -1.5901 H 1 noname 0.0658 38 H2 -0.2608 -1.4081 3.0221 H 1 noname 0.2182 39 H3 -2.2953 0.0596 2.7547 H 1 noname 0.0650 40 H4 -1.5542 3.1344 -0.2706 H 1 noname 0.0650 41 H5 -2.9133 2.2217 1.6617 H 1 noname 0.0624 42 H6 1.9104 3.6943 -2.0551 H 1 noname 0.0798 43 H7 7.1997 0.7498 -4.9526 H 1 noname 0.0655 44 H8 3.2748 6.0339 -2.6427 H 1 noname 0.0436 45 H9 4.1995 5.8861 -4.1564 H 1 noname 0.0436 46 H10 2.4416 5.6066 -4.1564 H 1 noname 0.0436 47 H11 3.2950 -0.8364 -3.0480 H 1 noname 0.0435 48 H12 3.7203 -0.4474 -4.8458 H 1 noname 0.0435 49 H13 7.0967 -0.3469 -2.7431 H 1 noname 0.0435 50 H14 5.7980 -1.4408 -1.9178 H 1 noname 0.0435 51 H15 7.3949 3.2028 -5.6435 H 1 noname 0.0840 52 H16 3.9026 -2.9725 -3.2603 H 1 noname 0.0287 53 H17 3.4506 -2.6518 -5.0651 H 1 noname 0.0287 54 H18 7.4099 -1.8142 -4.4284 H 1 noname 0.0287 55 H19 6.9616 -3.0264 -3.0522 H 1 noname 0.0287 56 H20 5.7144 -2.3709 -5.6076 H 1 noname 0.0398 57 H21 7.5103 -6.3617 -3.7894 H 1 noname 0.0459 58 H22 6.1992 -6.9618 -5.0082 H 1 noname 0.0459 59 H23 6.3386 -4.1890 -7.0808 H 1 noname 0.0459 60 H24 8.0821 -3.8178 -6.4590 H 1 noname 0.0459 61 H25 9.1124 -7.2665 -4.9922 H 1 noname 0.0580 62 H26 7.7812 -8.0552 -6.0738 H 1 noname 0.0580 63 H27 7.0152 -6.2986 -7.8193 H 1 noname 0.0580 64 H28 8.4134 -5.1420 -8.3406 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 8 37 1 43 9 38 1 44 10 39 1 45 11 40 1 46 13 41 1 47 15 42 1 48 20 43 1 49 22 44 1 50 22 45 1 51 22 46 1 52 23 47 1 53 23 48 1 54 24 49 1 55 24 50 1 56 25 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 28 56 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 68 35 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1