@MOLECULE DB00944 92 93 1 SMALL USER_CHARGES @ATOM 1 O1 2.5249 -1.6741 -1.9040 O.2 1 noname -0.2482 2 C1 1.5013 -1.4127 -2.5720 C.2 1 noname 0.0662 3 O2 0.4681 -0.7612 -1.9970 O.3 1 noname -0.1441 4 N1 1.4294 -1.7792 -3.8590 N.3 1 noname -0.0273 5 C2 0.5405 -0.3920 -0.7005 C.2 1 noname 0.0311 6 C3 2.5085 -2.4596 -4.4595 C.3 1 noname 0.0078 7 C4 0.2748 -1.4843 -4.6126 C.3 1 noname -0.0034 8 C5 1.7724 -0.0916 -0.1312 C.2 1 noname 0.0366 9 C6 -0.6170 -0.3123 0.0650 C.2 1 noname -0.0067 10 C7 2.1722 -2.7593 -5.9217 C.3 1 noname -0.0398 11 C8 1.8469 0.2885 1.2038 C.2 1 noname 0.0236 12 C9 -0.5425 0.0678 1.4000 C.2 1 noname -0.0244 13 C10 3.3431 -3.4977 -6.5733 C.3 1 noname -0.0521 14 N2 3.0806 0.5893 1.7740 N.4 1 noname 0.0351 15 C11 0.6895 0.3682 1.9694 C.2 1 noname -0.0079 16 C12 3.0067 -3.7974 -8.0355 C.3 1 noname -0.0532 17 C13 3.6646 -0.6252 2.3409 C.3 1 noname -0.0162 18 C14 3.9735 1.1265 0.7485 C.3 1 noname -0.0162 19 C15 2.8996 1.5825 2.8314 C.3 1 noname -0.0162 20 C16 4.1777 -4.5358 -8.6872 C.3 1 noname -0.0533 21 C17 3.8413 -4.8355 -10.1493 C.3 1 noname -0.0533 22 C18 5.0122 -5.5739 -10.8010 C.3 1 noname -0.0532 23 C19 4.6759 -5.8736 -12.2632 C.3 1 noname -0.0521 24 C20 5.8468 -6.6120 -12.9148 C.3 1 noname -0.0398 25 C21 5.5105 -6.9117 -14.3770 C.3 1 noname 0.0078 26 N3 6.5895 -7.5921 -14.9775 N.3 1 noname -0.0273 27 C22 6.5177 -7.9586 -16.2645 C.2 1 noname 0.0662 28 C23 7.7442 -7.8870 -14.2239 C.3 1 noname -0.0034 29 O3 5.4941 -7.6971 -16.9325 O.2 1 noname -0.2482 30 O4 7.5509 -8.6101 -16.8394 O.3 1 noname -0.1441 31 C24 7.4785 -8.9793 -18.1360 C.2 1 noname 0.0311 32 C25 8.5423 -9.6501 -18.7280 C.2 1 noname 0.0366 33 C26 6.3402 -8.6886 -18.8789 C.2 1 noname -0.0067 34 C27 8.4678 -10.0302 -20.0629 C.2 1 noname 0.0236 35 C28 6.2657 -9.0687 -20.2138 C.2 1 noname -0.0244 36 N4 9.5331 -10.7020 -20.6558 N.4 1 noname 0.0351 37 C29 7.3295 -9.7395 -20.8058 C.2 1 noname -0.0079 38 C30 9.3537 -12.1433 -20.4891 C.3 1 noname -0.0162 39 C31 10.7835 -10.2897 -20.0203 C.3 1 noname -0.0162 40 C32 9.5809 -10.3784 -22.0808 C.3 1 noname -0.0162 41 H1 3.3405 -1.7557 -4.4396 H 1 noname 0.0436 42 H2 2.5840 -3.4077 -3.9270 H 1 noname 0.0436 43 H3 -0.5549 -1.2724 -3.9382 H 1 noname 0.0400 44 H4 0.4635 -0.6139 -5.2410 H 1 noname 0.0400 45 H5 0.0231 -2.3385 -5.2410 H 1 noname 0.0400 46 H6 2.6800 -0.1541 -0.7315 H 1 noname 0.0722 47 H7 -1.5830 -0.5479 -0.3815 H 1 noname 0.0650 48 H8 1.3290 -3.4500 -5.9154 H 1 noname 0.0280 49 H9 2.0854 -1.7980 -6.4280 H 1 noname 0.0280 50 H10 -1.4501 0.1303 2.0003 H 1 noname 0.0626 51 H11 4.1863 -2.8070 -6.5796 H 1 noname 0.0267 52 H12 3.4298 -4.4591 -6.0670 H 1 noname 0.0267 53 H13 0.7479 0.6663 3.0162 H 1 noname 0.0694 54 H14 2.1635 -4.4881 -8.0292 H 1 noname 0.0266 55 H15 2.9200 -2.8361 -8.5419 H 1 noname 0.0266 56 H16 3.6370 -0.5679 3.4291 H 1 noname 0.0907 57 H17 3.0940 -1.4922 2.0082 H 1 noname 0.0907 58 H18 4.6981 -0.7209 2.0082 H 1 noname 0.0907 59 H19 4.8130 1.6317 1.2260 H 1 noname 0.0907 60 H20 4.3454 0.3116 0.1274 H 1 noname 0.0907 61 H21 3.4277 1.8368 0.1274 H 1 noname 0.0907 62 H22 2.7368 1.0753 3.7823 H 1 noname 0.0907 63 H23 3.7907 2.2064 2.9003 H 1 noname 0.0907 64 H24 2.0363 2.2064 2.5999 H 1 noname 0.0907 65 H25 5.0209 -3.8451 -8.6934 H 1 noname 0.0266 66 H26 4.2644 -5.4971 -8.1808 H 1 noname 0.0266 67 H27 2.9981 -5.5262 -10.1431 H 1 noname 0.0266 68 H28 3.7546 -3.8741 -10.6557 H 1 noname 0.0266 69 H29 5.8554 -4.8832 -10.8073 H 1 noname 0.0266 70 H30 5.0990 -6.5352 -10.2946 H 1 noname 0.0266 71 H31 3.8327 -6.5643 -12.2569 H 1 noname 0.0267 72 H32 4.5892 -4.9122 -12.7695 H 1 noname 0.0267 73 H33 6.6900 -5.9213 -12.9211 H 1 noname 0.0280 74 H34 5.9335 -7.5733 -12.4085 H 1 noname 0.0280 75 H35 4.6785 -7.6156 -14.3969 H 1 noname 0.0436 76 H36 5.4350 -5.9636 -14.9095 H 1 noname 0.0436 77 H37 7.5096 -7.8271 -13.1612 H 1 noname 0.0400 78 H38 8.0876 -8.8932 -14.4640 H 1 noname 0.0400 79 H39 8.5280 -7.1686 -14.4640 H 1 noname 0.0400 80 H40 9.4349 -9.8780 -18.1454 H 1 noname 0.0722 81 H41 5.5061 -8.1625 -18.4146 H 1 noname 0.0650 82 H42 5.3731 -8.8407 -20.7964 H 1 noname 0.0626 83 H43 7.2711 -10.0376 -21.8527 H 1 noname 0.0694 84 H44 9.3236 -12.3852 -19.4267 H 1 noname 0.0907 85 H45 8.4188 -12.4498 -20.9581 H 1 noname 0.0907 86 H46 10.1851 -12.6696 -20.9581 H 1 noname 0.0907 87 H47 10.6700 -10.3272 -18.9368 H 1 noname 0.0907 88 H48 11.5851 -10.9626 -20.3251 H 1 noname 0.0907 89 H49 11.0278 -9.2721 -20.3251 H 1 noname 0.0907 90 H50 9.6004 -11.3002 -22.6622 H 1 noname 0.0907 91 H51 8.6995 -9.7969 -22.3511 H 1 noname 0.0907 92 H52 10.4784 -9.7969 -22.2914 H 1 noname 0.0907 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 8 11 1 11 9 12 2 12 10 13 1 13 11 14 1 14 11 15 2 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 14 19 1 20 16 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 26 1 27 26 27 1 28 26 28 1 29 27 29 2 30 27 30 1 31 30 31 1 32 31 32 2 33 31 33 1 34 32 34 1 35 33 35 2 36 34 36 1 37 34 37 2 38 35 37 1 39 36 38 1 40 36 39 1 41 36 40 1 42 6 41 1 43 6 42 1 44 7 43 1 45 7 44 1 46 7 45 1 47 8 46 1 48 9 47 1 49 10 48 1 50 10 49 1 51 12 50 1 52 13 51 1 53 13 52 1 54 15 53 1 55 16 54 1 56 16 55 1 57 17 56 1 58 17 57 1 59 17 58 1 60 18 59 1 61 18 60 1 62 18 61 1 63 19 62 1 64 19 63 1 65 19 64 1 66 20 65 1 67 20 66 1 68 21 67 1 69 21 68 1 70 22 69 1 71 22 70 1 72 23 71 1 73 23 72 1 74 24 73 1 75 24 74 1 76 25 75 1 77 25 76 1 78 28 77 1 79 28 78 1 80 28 79 1 81 32 80 1 82 33 81 1 83 35 82 1 84 37 83 1 85 38 84 1 86 38 85 1 87 38 86 1 88 39 87 1 89 39 88 1 90 39 89 1 91 40 90 1 92 40 91 1 93 40 92 1 @SUBSTRUCTURE 1 noname 1