@MOLECULE 178278 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 2.9831 4.7523 -3.2642 O.2 1 noname -0.2883 2 C1 2.6362 5.8611 -2.8030 C.2 1 noname 0.0384 3 N1 2.3169 7.0371 -3.6295 N.3 1 noname -0.0608 4 C2 2.4938 6.1580 -1.3362 C.2 1 noname 0.0425 5 C3 3.6164 7.7037 -3.8430 C.3 1 noname 0.0353 6 C4 1.0528 7.4370 -4.1095 C.3 1 noname 0.0034 7 C5 3.4611 7.0129 -0.7645 C.2 1 noname 0.1077 8 C6 1.4835 5.6054 -0.4863 C.2 1 noname 0.0739 9 C7 4.1594 8.4284 -2.5747 C.3 1 noname 0.0843 10 C8 0.3900 8.3648 -3.0893 C.3 1 noname -0.0519 11 O2 4.5142 7.5162 -1.5039 O.3 1 noname -0.2253 12 N2 3.4302 7.2897 0.5740 N.2 1 noname -0.2063 13 N3 1.5821 5.9394 0.8420 N.2 1 noname -0.2351 14 C9 0.4024 4.7479 -0.9157 C.2 1 noname -0.0273 15 C10 5.3794 9.2711 -2.9520 C.3 1 noname -0.0342 16 C11 3.0143 9.2943 -2.0458 C.3 1 noname -0.0342 17 C12 2.4967 6.7599 1.4097 C.2 1 noname 0.1043 18 C13 -0.5069 4.2595 0.0796 C.2 1 noname -0.0200 19 C14 0.2533 4.3977 -2.3039 C.2 1 noname -0.0200 20 N4 2.3518 7.0654 2.7547 N.3 1 noname -0.0489 21 C15 -1.5391 3.4015 -0.3387 C.2 1 noname -0.0248 22 C16 -0.7572 3.5627 -2.7523 C.2 1 noname -0.0248 23 C17 2.3959 8.3914 3.3233 C.3 1 noname 0.0412 24 C18 1.7107 6.1667 3.6772 C.3 1 noname 0.0412 25 C19 -1.6188 3.0916 -1.7565 C.2 1 noname -0.0064 26 C20 3.2592 8.4075 4.6503 C.3 1 noname 0.0628 27 C21 0.8838 8.4909 3.6427 C.3 1 noname -0.0332 28 C22 2.5962 6.0169 4.9719 C.3 1 noname 0.0628 29 C23 0.4338 7.0179 3.8953 C.3 1 noname -0.0332 30 N5 -2.5345 2.3169 -2.3579 N.3 1 noname -0.1235 31 O3 2.8442 7.3346 5.5689 O.3 1 noname -0.3780 32 C24 -3.7697 2.2827 -1.7637 C.2 1 noname 0.1257 33 O4 -3.9684 3.0554 -0.8014 O.2 1 noname -0.2532 34 N6 -4.8091 1.4620 -2.1455 N.3 1 noname -0.0994 35 C25 -5.9590 1.5338 -1.4195 C.2 1 noname 0.0367 36 N7 -6.9630 0.7172 -1.8840 N.2 1 noname -0.2306 37 C26 -6.2003 2.3623 -0.2543 C.2 1 noname -0.0020 38 C27 -8.2079 0.6241 -1.3160 C.2 1 noname 0.0031 39 C28 -7.4676 2.2985 0.3616 C.2 1 noname -0.0347 40 C29 -8.4556 1.4326 -0.1736 C.2 1 noname -0.0294 41 H1 4.3117 6.8951 -4.0686 H 1 noname 0.0465 42 H2 3.4165 8.4742 -4.5876 H 1 noname 0.0465 43 H3 1.2561 8.0139 -5.0116 H 1 noname 0.0433 44 H4 0.4641 6.5216 -4.1690 H 1 noname 0.0433 45 H5 0.6310 8.0275 -2.0811 H 1 noname 0.0243 46 H6 0.7577 9.3812 -3.2299 H 1 noname 0.0243 47 H7 -0.6907 8.3466 -3.2299 H 1 noname 0.0243 48 H8 5.8776 9.6153 -2.0457 H 1 noname 0.0260 49 H9 6.0707 8.6670 -3.5396 H 1 noname 0.0260 50 H10 5.0590 10.1315 -3.5396 H 1 noname 0.0260 51 H11 3.0258 9.2857 -0.9559 H 1 noname 0.0260 52 H12 3.1376 10.3170 -2.4024 H 1 noname 0.0260 53 H13 2.0639 8.8973 -2.4024 H 1 noname 0.0260 54 H14 -0.4156 4.5343 1.1304 H 1 noname 0.0630 55 H15 0.9417 4.7852 -3.0550 H 1 noname 0.0630 56 H16 -2.2379 2.9992 0.3947 H 1 noname 0.0639 57 H17 -0.8656 3.2976 -3.8040 H 1 noname 0.0639 58 H18 2.8244 9.1399 2.6568 H 1 noname 0.0496 59 H19 1.5529 5.1548 3.3039 H 1 noname 0.0496 60 H20 4.2873 8.1671 4.3795 H 1 noname 0.0583 61 H21 3.0372 9.3347 5.1786 H 1 noname 0.0583 62 H22 0.7791 9.0385 4.5793 H 1 noname 0.0284 63 H23 0.3788 8.8461 2.7444 H 1 noname 0.0284 64 H24 2.0147 5.4685 5.7131 H 1 noname 0.0583 65 H25 3.5756 5.6489 4.6664 H 1 noname 0.0583 66 H26 -0.2795 6.7485 3.1164 H 1 noname 0.0284 67 H27 0.1537 6.9297 4.9450 H 1 noname 0.0284 68 H28 -2.3108 1.7984 -3.1953 H 1 noname 0.1385 69 H29 -4.7308 0.8302 -2.9296 H 1 noname 0.1400 70 H30 -5.4376 3.0254 0.1540 H 1 noname 0.0656 71 H31 -8.9514 -0.0481 -1.7442 H 1 noname 0.0839 72 H32 -7.6806 2.9096 1.2387 H 1 noname 0.0624 73 H33 -9.4330 1.3872 0.3066 H 1 noname 0.0638 @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 39 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 24 59 1 65 26 60 1 66 26 61 1 67 27 62 1 68 27 63 1 69 28 64 1 70 28 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 34 69 1 75 37 70 1 76 38 71 1 77 39 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1