@MOLECULE 178308 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 4.1528 5.7998 -3.7644 O.2 1 noname -0.2883 2 C1 3.0335 5.8152 -3.2082 C.2 1 noname 0.0384 3 N1 2.1694 7.0089 -3.1076 N.3 1 noname -0.0608 4 C2 2.3932 4.6193 -2.5547 C.2 1 noname 0.0425 5 C3 2.6425 7.6892 -1.8866 C.3 1 noname 0.0353 6 C4 1.1328 7.4063 -3.9769 C.3 1 noname 0.0034 7 C5 2.3299 4.6314 -1.1435 C.2 1 noname 0.1077 8 C6 1.8953 3.4700 -3.2492 C.2 1 noname 0.0739 9 C7 2.2281 6.9630 -0.5707 C.3 1 noname 0.0843 10 C8 -0.1895 6.7981 -3.5053 C.3 1 noname -0.0519 11 O2 2.8654 5.6688 -0.4054 O.3 1 noname -0.2253 12 N2 1.8175 3.5586 -0.4686 N.2 1 noname -0.2063 13 N3 1.4330 2.4532 -2.4507 N.2 1 noname -0.2351 14 C9 1.8460 3.3066 -4.6895 C.2 1 noname -0.0273 15 C10 2.5607 7.8523 0.6290 C.3 1 noname -0.0342 16 C11 0.7254 6.6958 -0.6778 C.3 1 noname -0.0342 17 C12 1.3603 2.4440 -1.0988 C.2 1 noname 0.1043 18 C13 1.3388 2.0646 -5.2101 C.2 1 noname -0.0200 19 C14 2.2982 4.3642 -5.5631 C.2 1 noname -0.0200 20 N4 0.7489 1.3629 -0.4829 N.3 1 noname -0.0489 21 C15 1.3230 1.8996 -6.6061 C.2 1 noname -0.0248 22 C16 2.2864 4.2378 -6.9419 C.2 1 noname -0.0248 23 C17 -0.2685 1.4454 0.5372 C.3 1 noname 0.0412 24 C18 0.7288 0.0548 -1.0809 C.3 1 noname 0.0412 25 C19 1.8012 3.0114 -7.4167 C.2 1 noname -0.0064 26 C20 0.0168 0.4110 1.7007 C.3 1 noname 0.0628 27 C21 -1.4428 0.9729 -0.3556 C.3 1 noname -0.0332 28 C22 1.1491 -1.0224 -0.0111 C.3 1 noname 0.0628 29 C23 -0.7844 0.0354 -1.4158 C.3 1 noname -0.0332 30 N5 1.8497 3.0753 -8.7591 N.3 1 noname -0.1235 31 O3 0.2723 -0.9353 1.1630 O.3 1 noname -0.3780 32 C24 0.8955 2.3439 -9.4246 C.2 1 noname 0.1259 33 O4 0.0096 1.8044 -8.7270 O.2 1 noname -0.2531 34 N6 0.8200 2.1465 -10.7946 N.3 1 noname -0.0972 35 C25 -0.1845 1.3529 -11.2751 C.2 1 noname 0.0473 36 N7 -0.1787 1.2701 -12.6465 N.2 1 noname -0.2227 37 C26 -1.1730 0.6548 -10.4802 C.2 1 noname 0.0076 38 C27 -1.0917 0.5359 -13.3424 C.2 1 noname 0.0595 39 C28 -2.1122 -0.0999 -11.1990 C.2 1 noname 0.0190 40 N8 -2.0181 -0.1153 -12.5671 N.2 1 noname -0.2459 41 C29 -1.0849 0.4487 -14.7997 C.3 1 noname 0.0670 42 C30 -3.1599 -0.8478 -10.5102 C.3 1 noname 0.0351 43 H1 3.7300 7.6444 -1.9452 H 1 noname 0.0465 44 H2 2.1358 8.6542 -1.8900 H 1 noname 0.0465 45 H3 1.0660 8.4890 -3.8702 H 1 noname 0.0433 46 H4 1.3828 6.9683 -4.9432 H 1 noname 0.0433 47 H5 -0.2158 6.7860 -2.4157 H 1 noname 0.0243 48 H6 -1.0193 7.3961 -3.8821 H 1 noname 0.0243 49 H7 -0.2756 5.7790 -3.8821 H 1 noname 0.0243 50 H8 2.7993 7.2272 1.4895 H 1 noname 0.0260 51 H9 3.4175 8.4816 0.3884 H 1 noname 0.0260 52 H10 1.7023 8.4816 0.8639 H 1 noname 0.0260 53 H11 0.2977 6.6197 0.3219 H 1 noname 0.0260 54 H12 0.2481 7.5148 -1.2158 H 1 noname 0.0260 55 H13 0.5598 5.7624 -1.2158 H 1 noname 0.0260 56 H14 0.9751 1.2673 -4.5620 H 1 noname 0.0630 57 H15 2.6678 5.3073 -5.1606 H 1 noname 0.0630 58 H16 0.9614 0.9649 -7.0347 H 1 noname 0.0639 59 H17 2.6303 5.0368 -7.5987 H 1 noname 0.0639 60 H18 -0.3479 2.4287 1.0008 H 1 noname 0.0496 61 H19 1.4070 -0.0790 -1.9237 H 1 noname 0.0496 62 H20 0.9482 0.7049 2.1847 H 1 noname 0.0583 63 H21 -0.8957 0.3134 2.2888 H 1 noname 0.0583 64 H22 -2.1047 0.3664 0.2625 H 1 noname 0.0284 65 H23 -1.8333 1.8465 -0.8777 H 1 noname 0.0284 66 H24 0.9637 -2.0079 -0.4382 H 1 noname 0.0583 67 H25 2.1441 -0.7636 0.3510 H 1 noname 0.0583 68 H26 -0.9117 0.4971 -2.3949 H 1 noname 0.0284 69 H27 -1.1486 -0.9766 -1.2389 H 1 noname 0.0284 70 H28 2.5492 3.6301 -9.2312 H 1 noname 0.1385 71 H29 1.4820 2.5713 -11.4283 H 1 noname 0.1400 72 H30 -1.2085 0.6955 -9.3915 H 1 noname 0.0675 73 H31 -1.0835 -0.5988 -15.1011 H 1 noname 0.0312 74 H32 -1.9730 0.9399 -15.1973 H 1 noname 0.0312 75 H33 -0.1931 0.9399 -15.1889 H 1 noname 0.0312 76 H34 -3.0260 -0.7522 -9.4327 H 1 noname 0.0295 77 H35 -4.1350 -0.4504 -10.7918 H 1 noname 0.0295 78 H36 -3.1009 -1.8991 -10.7918 H 1 noname 0.0295 @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 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 31 1 36 30 32 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 38 41 1 46 39 42 1 47 39 40 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 10 47 1 53 10 48 1 54 10 49 1 55 15 50 1 56 15 51 1 57 15 52 1 58 16 53 1 59 16 54 1 60 16 55 1 61 18 56 1 62 19 57 1 63 21 58 1 64 22 59 1 65 23 60 1 66 24 61 1 67 26 62 1 68 26 63 1 69 27 64 1 70 27 65 1 71 28 66 1 72 28 67 1 73 29 68 1 74 29 69 1 75 30 70 1 76 34 71 1 77 37 72 1 78 41 73 1 79 41 74 1 80 41 75 1 81 42 76 1 82 42 77 1 83 42 78 1 @SUBSTRUCTURE 1 noname 1