@MOLECULE 50314326 66 72 1 SMALL USER_CHARGES @ATOM 1 O1 5.4652 -2.1747 -0.3846 O.2 1 noname -0.2814 2 C1 5.2993 -2.7464 -1.4838 C.2 1 noname 0.1034 3 C2 5.5565 -4.0870 -1.9495 C.2 1 noname 0.0282 4 C3 4.7884 -2.3172 -2.7348 C.2 1 noname 0.0581 5 C4 5.7571 -4.0368 -3.3451 C.2 1 noname 0.0458 6 C5 5.4460 -5.3230 -1.2590 C.2 1 noname 0.0207 7 O2 5.4569 -2.7954 -3.8130 O.3 1 noname -0.1846 8 C6 3.6683 -1.5830 -2.6916 C.2 1 noname 0.0299 9 C7 6.0000 -5.1961 -4.1365 C.2 1 noname -0.0014 10 C8 5.7190 -6.5091 -2.0215 C.2 1 noname -0.0134 11 C9 2.9348 -0.9781 -3.6795 C.2 1 noname -0.0167 12 C10 6.0192 -6.4272 -3.4264 C.2 1 noname -0.0026 13 N1 5.6939 -7.7052 -1.4180 N.3 1 noname -0.1269 14 C11 1.8524 -0.1157 -3.5075 C.2 1 noname -0.0332 15 C12 3.2582 -0.9583 -5.0425 C.2 1 noname -0.0980 16 C13 6.4765 -8.6973 -1.8640 C.2 1 noname 0.1198 17 C14 0.9782 0.2676 -2.4231 C.2 1 noname -0.0060 18 C15 1.7122 0.5245 -4.7461 C.2 1 noname 0.0771 19 N2 2.5090 -0.0375 -5.6703 N.3 1 noname -0.0242 20 O3 7.2300 -8.5069 -2.8430 O.2 1 noname -0.2544 21 N3 6.4514 -9.8934 -1.2604 N.3 1 noname -0.1265 22 N4 0.9258 -0.3707 -1.1990 N.3 1 noname -0.1244 23 C16 0.1221 1.3983 -2.6258 C.2 1 noname -0.0622 24 N5 0.8711 1.5849 -4.8954 N.2 1 noname -0.2864 25 C17 2.5508 0.2802 -7.0434 C.3 1 noname -0.0597 26 C18 7.2340 -10.8854 -1.7064 C.2 1 noname -0.0215 27 C19 -0.3475 -0.9772 -0.7463 C.3 1 noname 0.0296 28 C20 2.1329 -0.3194 -0.3682 C.3 1 noname 0.0296 29 C21 0.0885 2.0588 -3.8763 C.2 1 noname -0.0080 30 C22 7.2079 -12.1262 -1.0803 C.2 1 noname -0.0346 31 C23 8.0719 -10.6738 -2.7951 C.2 1 noname -0.0346 32 C24 -0.3599 -1.2541 0.8012 C.3 1 noname 0.0712 33 C25 1.8699 -0.7430 1.1161 C.3 1 noname 0.0712 34 C26 8.0197 -13.1553 -1.5429 C.2 1 noname -0.0540 35 C27 8.8837 -11.7029 -3.2577 C.2 1 noname -0.0540 36 O4 0.5300 -0.3211 1.4653 O.3 1 noname -0.3721 37 C28 0.2967 -2.6032 1.1386 C.3 1 noname -0.0229 38 C29 1.7960 -2.2718 1.2977 C.3 1 noname -0.0229 39 C30 8.8576 -12.9436 -2.6317 C.2 1 noname -0.0606 40 H1 5.1679 -5.3591 -0.2056 H 1 noname 0.0648 41 H2 3.2883 -1.4560 -1.6779 H 1 noname 0.0658 42 H3 6.1606 -5.1447 -5.2134 H 1 noname 0.0651 43 H4 6.2714 -7.3346 -3.9751 H 1 noname 0.0640 44 H5 5.0851 -7.8590 -0.6269 H 1 noname 0.1385 45 H6 3.9972 -1.5790 -5.5492 H 1 noname 0.0798 46 H7 5.8426 -10.0472 -0.4693 H 1 noname 0.1385 47 H8 -0.5125 1.7610 -1.8173 H 1 noname 0.0655 48 H9 2.5686 -0.6391 -7.6287 H 1 noname 0.0436 49 H10 1.6684 0.8627 -7.3085 H 1 noname 0.0436 50 H11 3.4476 0.8627 -7.2544 H 1 noname 0.0436 51 H12 -1.1076 -0.2218 -0.9457 H 1 noname 0.0461 52 H13 -0.3949 -1.9436 -1.2481 H 1 noname 0.0461 53 H14 2.8016 -1.0624 -0.8028 H 1 noname 0.0461 54 H15 2.4194 0.7322 -0.3583 H 1 noname 0.0461 55 H16 -0.5397 2.9316 -4.0544 H 1 noname 0.0840 56 H17 6.5509 -12.2922 -0.2266 H 1 noname 0.0639 57 H18 8.0923 -9.7008 -3.2860 H 1 noname 0.0639 58 H19 -1.3850 -1.1625 1.1602 H 1 noname 0.0616 59 H20 2.6332 -0.2898 1.7486 H 1 noname 0.0616 60 H21 7.9993 -14.1282 -1.0520 H 1 noname 0.0623 61 H22 9.5407 -11.5369 -4.1115 H 1 noname 0.0623 62 H23 -0.0805 -2.9234 2.1099 H 1 noname 0.0294 63 H24 0.1875 -3.2531 0.2704 H 1 noname 0.0294 64 H25 2.3307 -2.7328 0.4673 H 1 noname 0.0294 65 H26 2.0823 -2.5003 2.3243 H 1 noname 0.0294 66 H27 9.4942 -13.7506 -2.9944 H 1 noname 0.0622 @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 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 32 37 1 41 33 38 1 42 33 36 1 43 34 39 2 44 35 39 1 45 37 38 1 46 6 40 1 47 8 41 1 48 9 42 1 49 12 43 1 50 13 44 1 51 15 45 1 52 21 46 1 53 23 47 1 54 25 48 1 55 25 49 1 56 25 50 1 57 27 51 1 58 27 52 1 59 28 53 1 60 28 54 1 61 29 55 1 62 30 56 1 63 31 57 1 64 32 58 1 65 33 59 1 66 34 60 1 67 35 61 1 68 37 62 1 69 37 63 1 70 38 64 1 71 38 65 1 72 39 66 1 @SUBSTRUCTURE 1 noname 1