@MOLECULE 35586 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 9.7996 -7.2584 2.1771 O.2 1 noname -0.2544 2 C1 10.7164 -6.4978 1.7983 C.2 1 noname 0.1203 3 N1 12.0373 -6.9579 1.9995 N.3 1 noname -0.1231 4 N2 10.3224 -5.2912 1.2249 N.3 1 noname -0.1235 5 C2 12.2423 -8.1824 2.5570 C.2 1 noname -0.0014 6 C3 8.9959 -5.1074 1.0117 C.2 1 noname -0.0033 7 C4 13.6290 -8.4507 2.7225 C.2 1 noname -0.0005 8 C5 11.2066 -9.1295 2.9518 C.2 1 noname -0.0005 9 C6 7.9997 -6.1376 0.7555 C.2 1 noname -0.0218 10 C7 8.6778 -3.7220 1.0935 C.2 1 noname -0.0218 11 C8 13.9847 -9.6955 3.2976 C.2 1 noname 0.0047 12 C9 11.5847 -10.3657 3.5242 C.2 1 noname 0.0047 13 C10 6.6569 -5.7651 0.5797 C.2 1 noname -0.0118 14 C11 7.3375 -3.3536 0.9036 C.2 1 noname -0.0118 15 N3 12.9445 -10.5329 3.6435 N.2 1 noname -0.2542 16 C12 6.3394 -4.3745 0.6451 C.2 1 noname -0.0180 17 C13 4.9843 -4.0094 0.4422 C.2 1 noname 0.0746 18 N4 4.6560 -2.6971 0.4671 N.2 1 noname -0.2583 19 N5 3.9714 -4.9129 0.2451 N.2 1 noname -0.2427 20 C14 3.4002 -2.2102 0.3611 C.2 1 noname 0.0576 21 C15 2.6938 -4.4833 0.1219 C.2 1 noname 0.1132 22 N6 3.2210 -0.8830 0.5068 N.3 1 noname -0.0868 23 C16 2.3617 -3.1443 0.1989 C.2 1 noname -0.0167 24 N7 1.5391 -5.1396 -0.0728 N.3 1 noname 0.0477 25 C17 3.1570 -0.0196 -0.6562 C.3 1 noname 0.0281 26 C18 3.2960 -0.3918 1.8607 C.3 1 noname 0.0281 27 C19 0.9884 -3.0207 0.1160 C.2 1 noname 0.0335 28 N8 0.5514 -4.2848 -0.0425 N.2 1 noname -0.2883 29 C20 1.4587 -6.5345 -0.3488 C.3 1 noname 0.0498 30 C21 3.9835 1.2856 -0.4243 C.3 1 noname 0.0599 31 C22 4.5116 0.5815 1.9407 C.3 1 noname 0.0599 32 C23 1.6248 -7.3798 0.9609 C.3 1 noname -0.0190 33 C24 0.2548 -6.8446 -1.3132 C.3 1 noname -0.0190 34 O2 4.9568 1.1267 0.6534 O.3 1 noname -0.3786 35 C25 0.7684 -8.6616 0.8908 C.3 1 noname 0.0079 36 C26 -0.9789 -7.4104 -0.5452 C.3 1 noname 0.0079 37 N9 -0.6492 -8.2089 0.6859 N.3 1 noname -0.0664 38 C27 -1.7256 -9.1691 1.0345 C.2 1 noname 0.0238 39 O3 -2.5348 -9.5535 0.1628 O.2 1 noname -0.2932 40 C28 -1.8320 -9.6685 2.4273 C.2 1 noname 0.0227 41 C29 -2.9279 -10.5163 2.7571 C.2 1 noname 0.0379 42 C30 -0.8630 -9.3825 3.4435 C.2 1 noname 0.0006 43 N10 -2.9578 -11.0431 4.0276 N.2 1 noname -0.2406 44 C31 -0.8881 -9.9430 4.7446 C.2 1 noname -0.0120 45 C32 -1.9949 -10.8026 4.9893 C.2 1 noname 0.0106 46 H1 12.8430 -6.4059 1.7422 H 1 noname 0.1385 47 H2 10.9809 -4.5689 0.9705 H 1 noname 0.1385 48 H3 14.3894 -7.7304 2.4205 H 1 noname 0.0655 49 H4 10.1467 -8.9127 2.8186 H 1 noname 0.0655 50 H5 8.2608 -7.1942 0.6950 H 1 noname 0.0639 51 H6 9.4371 -2.9665 1.2954 H 1 noname 0.0639 52 H7 15.0183 -9.9973 3.4672 H 1 noname 0.0839 53 H8 10.8810 -11.1321 3.8490 H 1 noname 0.0839 54 H9 5.8940 -6.5226 0.4002 H 1 noname 0.0630 55 H10 7.0771 -2.2965 0.9557 H 1 noname 0.0630 56 H11 3.6398 -0.5822 -1.4554 H 1 noname 0.0459 57 H12 2.1077 0.2617 -0.7448 H 1 noname 0.0459 58 H13 2.3834 0.1823 2.0208 H 1 noname 0.0459 59 H14 3.5090 -1.2615 2.4822 H 1 noname 0.0459 60 H15 0.3794 -2.1180 0.1651 H 1 noname 0.0865 61 H16 2.3536 -6.7582 -0.9296 H 1 noname 0.0528 62 H17 4.5793 1.4595 -1.3203 H 1 noname 0.0580 63 H18 3.2933 2.0519 -0.0715 H 1 noname 0.0580 64 H19 4.1792 1.4539 2.5033 H 1 noname 0.0580 65 H20 5.3603 -0.0041 2.2943 H 1 noname 0.0580 66 H21 2.6636 -7.7082 0.9949 H 1 noname 0.0299 67 H22 1.2149 -6.7830 1.7757 H 1 noname 0.0299 68 H23 -0.0612 -5.8876 -1.7284 H 1 noname 0.0299 69 H24 0.5893 -7.6425 -1.9762 H 1 noname 0.0299 70 H25 1.0606 -9.2110 -0.0041 H 1 noname 0.0436 71 H26 0.8108 -9.1464 1.8662 H 1 noname 0.0436 72 H27 -1.5332 -6.5465 -0.1782 H 1 noname 0.0436 73 H28 -1.4592 -8.1201 -1.2187 H 1 noname 0.0436 74 H29 -3.7251 -10.7564 2.0537 H 1 noname 0.0847 75 H30 -0.0523 -8.6920 3.2112 H 1 noname 0.0631 76 H31 -0.1231 -9.7315 5.4916 H 1 noname 0.0639 77 H32 -2.1099 -11.2974 5.9536 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 31 34 1 39 32 35 1 40 33 36 1 41 35 37 1 42 36 37 1 43 37 38 1 44 38 39 2 45 38 40 1 46 40 41 2 47 40 42 1 48 41 43 1 49 42 44 2 50 43 45 2 51 44 45 1 52 3 46 1 53 4 47 1 54 7 48 1 55 8 49 1 56 9 50 1 57 10 51 1 58 11 52 1 59 12 53 1 60 13 54 1 61 14 55 1 62 25 56 1 63 25 57 1 64 26 58 1 65 26 59 1 66 27 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 31 64 1 71 31 65 1 72 32 66 1 73 32 67 1 74 33 68 1 75 33 69 1 76 35 70 1 77 35 71 1 78 36 72 1 79 36 73 1 80 41 74 1 81 42 75 1 82 44 76 1 83 45 77 1 @SUBSTRUCTURE 1 noname 1