@MOLECULE 178241 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1497 -1.9286 2.0936 O.2 1 noname -0.2883 2 C1 0.3016 -1.7432 0.9428 C.2 1 noname 0.0383 3 N1 0.3157 -2.7363 -0.1432 N.3 1 noname -0.0608 4 C2 0.9090 -0.4910 0.4474 C.2 1 noname 0.0422 5 C3 1.5687 -3.5212 -0.1670 C.3 1 noname 0.0353 6 C4 -0.7435 -2.9184 -1.0559 C.3 1 noname 0.0034 7 C5 2.3214 -0.5237 0.2201 C.2 1 noname 0.1076 8 C6 0.1736 0.7139 0.1740 C.2 1 noname 0.0738 9 C7 2.8288 -2.7131 -0.5759 C.3 1 noname 0.0843 10 C8 -0.5331 -2.0101 -2.2691 C.3 1 noname -0.0519 11 O2 3.1263 -1.6464 0.3512 O.3 1 noname -0.2253 12 N2 2.9578 0.6350 -0.0892 N.2 1 noname -0.2067 13 N3 0.9382 1.7715 -0.1614 N.2 1 noname -0.2354 14 C9 -1.2452 1.0040 0.2149 C.2 1 noname -0.0294 15 C10 4.0303 -3.6555 -0.6715 C.3 1 noname -0.0342 16 C11 2.5118 -2.0531 -1.9193 C.3 1 noname -0.0342 17 C12 2.2840 1.8035 -0.2552 C.2 1 noname 0.1041 18 C13 -1.7673 2.3348 -0.0599 C.2 1 noname -0.0266 19 C14 -2.1413 -0.0656 0.5194 C.2 1 noname -0.0300 20 N4 2.8595 2.9832 -0.6313 N.3 1 noname -0.0512 21 C15 -3.1600 2.5940 -0.0195 C.2 1 noname -0.0227 22 C16 -3.5272 0.1652 0.5525 C.2 1 noname -0.0270 23 C17 3.7689 3.0978 -1.7852 C.3 1 noname 0.0380 24 C18 2.4494 4.1652 0.1093 C.3 1 noname 0.0299 25 C19 -4.0217 1.5039 0.2935 C.2 1 noname -0.0138 26 C20 -3.6911 3.9271 -0.2883 C.3 1 noname 0.0065 27 C21 3.5340 4.4317 -2.5785 C.3 1 noname 0.0625 28 C22 3.7389 1.9788 -2.8500 C.3 1 noname -0.0468 29 C23 1.7428 5.1130 -0.9000 C.3 1 noname 0.0600 30 N5 -5.3360 1.8374 0.3687 N.3 1 noname -0.1243 31 O3 2.3280 5.1849 -2.2352 O.3 1 noname -0.3783 32 C24 -6.1574 1.1448 1.2604 C.2 1 noname 0.1272 33 O4 -5.6628 0.2405 1.9676 O.2 1 noname -0.2529 34 N6 -7.5067 1.4346 1.3811 N.3 1 noname -0.0875 35 C25 -8.3233 0.5028 1.9378 C.2 1 noname 0.1027 36 N7 -9.5928 0.8352 2.1516 N.2 1 noname -0.1239 37 C26 -8.0950 -0.8431 2.2818 C.2 1 noname 0.0775 38 O5 -10.2064 -0.2809 2.3937 O.3 1 noname -0.3086 39 C27 -9.3657 -1.3352 2.4607 C.2 1 noname 0.0970 40 H1 1.7202 -3.8328 0.8665 H 1 noname 0.0465 41 H2 1.4125 -4.2692 -0.9443 H 1 noname 0.0465 42 H3 -0.6632 -3.9533 -1.3883 H 1 noname 0.0433 43 H4 -1.6377 -2.5824 -0.5309 H 1 noname 0.0433 44 H5 -0.3790 -2.6215 -3.1582 H 1 noname 0.0243 45 H6 -1.4122 -1.3810 -2.4086 H 1 noname 0.0243 46 H7 0.3416 -1.3810 -2.1046 H 1 noname 0.0243 47 H8 4.3661 -3.9190 0.3315 H 1 noname 0.0260 48 H9 3.7411 -4.5598 -1.2070 H 1 noname 0.0260 49 H10 4.8397 -3.1593 -1.2070 H 1 noname 0.0260 50 H11 2.3347 -2.8235 -2.6698 H 1 noname 0.0260 51 H12 1.6212 -1.4328 -1.8182 H 1 noname 0.0260 52 H13 3.3536 -1.4328 -2.2271 H 1 noname 0.0260 53 H14 -1.0972 3.1595 -0.3026 H 1 noname 0.0633 54 H15 -1.7642 -1.0668 0.7284 H 1 noname 0.0630 55 H16 -4.1966 -0.6666 0.7719 H 1 noname 0.0639 56 H17 4.7012 3.0180 -1.2262 H 1 noname 0.0493 57 H18 1.7118 3.8270 0.8371 H 1 noname 0.0459 58 H19 3.3675 4.6460 0.4470 H 1 noname 0.0459 59 H20 -3.8933 4.4346 0.6549 H 1 noname 0.0280 60 H21 -2.9614 4.5003 -0.8603 H 1 noname 0.0280 61 H22 -4.6150 3.8416 -0.8603 H 1 noname 0.0280 62 H23 4.3478 5.1046 -2.3083 H 1 noname 0.0582 63 H24 3.3801 4.1535 -3.6211 H 1 noname 0.0582 64 H25 3.7129 1.0076 -2.3558 H 1 noname 0.0247 65 H26 2.8517 2.0935 -3.4727 H 1 noname 0.0247 66 H27 4.6310 2.0458 -3.4727 H 1 noname 0.0247 67 H28 0.7480 4.7009 -1.0694 H 1 noname 0.0580 68 H29 1.8544 6.1238 -0.5079 H 1 noname 0.0580 69 H30 -5.6914 2.5772 -0.2199 H 1 noname 0.1385 70 H31 -7.8903 2.3146 1.0671 H 1 noname 0.1401 71 H32 -7.1522 -1.3802 2.3857 H 1 noname 0.0679 72 H33 -9.6544 -2.3732 2.6258 H 1 noname 0.0925 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 25 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 35 36 2 40 35 37 1 41 36 38 1 42 37 39 2 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 10 44 1 49 10 45 1 50 10 46 1 51 15 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 16 51 1 56 16 52 1 57 18 53 1 58 19 54 1 59 22 55 1 60 23 56 1 61 24 57 1 62 24 58 1 63 26 59 1 64 26 60 1 65 26 61 1 66 27 62 1 67 27 63 1 68 28 64 1 69 28 65 1 70 28 66 1 71 29 67 1 72 29 68 1 73 30 69 1 74 34 70 1 75 37 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1