@MOLECULE 50315082 90 95 1 SMALL USER_CHARGES @ATOM 1 O1 0.4923 19.4933 -6.4971 O.2 1 noname -0.2544 2 C1 -0.5344 18.7846 -6.4192 C.2 1 noname 0.1202 3 N1 -1.4988 18.8055 -7.4554 N.3 1 noname -0.1234 4 N2 -0.7449 17.9552 -5.2978 N.3 1 noname -0.1232 5 C2 -1.1072 19.1595 -8.7065 C.2 1 noname -0.0027 6 C3 0.2700 17.5844 -4.4803 C.2 1 noname -0.0049 7 C4 -0.0085 18.5074 -9.3738 C.2 1 noname -0.0217 8 C5 -1.8338 20.2491 -9.2722 C.2 1 noname -0.0217 9 C6 -0.0505 17.6381 -3.0950 C.2 1 noname -0.0197 10 C7 1.5458 17.1510 -4.9980 C.2 1 noname -0.0197 11 C8 0.3905 18.9871 -10.6458 C.2 1 noname -0.0112 12 C9 -1.4267 20.7184 -10.5426 C.2 1 noname -0.0112 13 C10 0.9261 17.1988 -2.1638 C.2 1 noname -0.0094 14 C11 2.5195 16.6920 -4.0864 C.2 1 noname -0.0094 15 C12 -0.3202 20.0847 -11.2230 C.2 1 noname -0.0179 16 C13 2.1678 16.6887 -2.6992 C.2 1 noname -0.0108 17 C14 0.0505 20.5377 -12.5209 C.2 1 noname 0.0824 18 C15 3.1770 15.9839 -1.9213 C.2 1 noname 0.0145 19 N3 -0.6940 21.5030 -13.0947 N.2 1 noname -0.2153 20 N4 1.1053 20.0633 -13.2478 N.2 1 noname -0.2366 21 O2 4.3919 16.0581 -2.2058 O.2 1 noname -0.2950 22 N5 2.6959 15.1738 -0.7754 N.3 1 noname -0.0662 23 C16 -0.4643 22.0144 -14.3207 C.2 1 noname 0.0994 24 C17 1.3704 20.5241 -14.5002 C.2 1 noname 0.0719 25 C18 3.7964 14.7687 0.1332 C.3 1 noname 0.0190 26 C19 1.4567 14.3087 -0.7221 C.3 1 noname 0.0190 27 N6 0.5630 21.4877 -15.0337 N.2 1 noname -0.2231 28 N7 -1.2673 23.0321 -14.7387 N.3 1 noname -0.0525 29 C20 2.5510 19.9869 -15.2066 C.3 1 noname 0.0868 30 C21 3.2128 15.2639 1.4666 C.3 1 noname 0.0118 31 C22 0.7838 14.6839 0.6094 C.3 1 noname 0.0118 32 C23 -1.9634 22.8804 -16.0069 C.3 1 noname 0.0380 33 C24 -1.5529 24.1165 -13.7996 C.3 1 noname 0.0299 34 C25 2.2050 18.6135 -15.8761 C.3 1 noname -0.0195 35 C26 3.2753 21.0714 -16.0761 C.3 1 noname -0.0195 36 N8 1.7703 14.9220 1.7240 N.3 1 noname -0.2983 37 C27 -3.4580 23.3212 -15.8754 C.3 1 noname 0.0625 38 C28 -1.2784 23.6319 -17.1599 C.3 1 noname -0.0468 39 C29 -3.0975 24.2748 -13.6405 C.3 1 noname 0.0600 40 C30 2.8220 18.4536 -17.2939 C.3 1 noname 0.0474 41 C31 2.8468 20.9805 -17.5700 C.3 1 noname 0.0474 42 C32 1.2064 15.8752 2.6785 C.3 1 noname 0.0041 43 O3 -3.8585 23.3515 -14.4746 O.3 1 noname -0.3783 44 O4 2.6746 19.6390 -18.1328 O.3 1 noname -0.3812 45 C33 1.9890 15.8058 3.9913 C.3 1 noname -0.0498 46 C34 1.3005 17.2896 2.1028 C.3 1 noname -0.0498 47 H1 -2.4682 18.5673 -7.3017 H 1 noname 0.1385 48 H2 -1.6663 17.6103 -5.0694 H 1 noname 0.1385 49 H3 0.5132 17.6633 -8.9228 H 1 noname 0.0639 50 H4 -2.6733 20.7085 -8.7503 H 1 noname 0.0639 51 H5 -1.0189 18.0062 -2.7561 H 1 noname 0.0639 52 H6 1.7713 17.1702 -6.0643 H 1 noname 0.0639 53 H7 1.2260 18.5219 -11.1688 H 1 noname 0.0630 54 H8 -1.9585 21.5573 -10.9915 H 1 noname 0.0630 55 H9 0.7324 17.2505 -1.0924 H 1 noname 0.0631 56 H10 3.4956 16.3564 -4.4368 H 1 noname 0.0631 57 H11 3.8503 13.6801 0.1443 H 1 noname 0.0449 58 H12 4.6807 15.3557 -0.1145 H 1 noname 0.0449 59 H13 0.8005 14.6234 -1.5336 H 1 noname 0.0449 60 H14 1.7826 13.2706 -0.6561 H 1 noname 0.0449 61 H15 3.2904 19.7582 -14.4391 H 1 noname 0.0386 62 H16 3.7682 14.7416 2.2456 H 1 noname 0.0444 63 H17 3.2384 16.3524 1.4156 H 1 noname 0.0444 64 H18 0.2900 15.6416 0.4450 H 1 noname 0.0444 65 H19 0.2004 13.8152 0.9145 H 1 noname 0.0444 66 H20 -1.8730 21.8120 -16.2028 H 1 noname 0.0493 67 H21 -1.1495 23.7892 -12.8414 H 1 noname 0.0459 68 H22 -1.1705 25.0218 -14.2712 H 1 noname 0.0459 69 H23 2.6754 17.8483 -15.2587 H 1 noname 0.0297 70 H24 1.1245 18.6098 -16.0195 H 1 noname 0.0297 71 H25 2.9263 22.0395 -15.7170 H 1 noname 0.0297 72 H26 4.3381 20.8307 -16.0485 H 1 noname 0.0297 73 H27 -3.5324 24.3531 -16.2184 H 1 noname 0.0582 74 H28 -4.0748 22.5485 -16.3344 H 1 noname 0.0582 75 H29 -0.8600 22.9130 -17.8643 H 1 noname 0.0247 76 H30 -2.0100 24.2577 -17.6710 H 1 noname 0.0247 77 H31 -0.4797 24.2577 -16.7620 H 1 noname 0.0247 78 H32 -3.3473 23.9931 -12.6176 H 1 noname 0.0580 79 H33 -3.3608 25.2648 -14.0130 H 1 noname 0.0580 80 H34 3.8982 18.3398 -17.1635 H 1 noname 0.0566 81 H35 2.2503 17.6799 -17.8063 H 1 noname 0.0566 82 H36 1.8509 21.4193 -17.6313 H 1 noname 0.0566 83 H37 3.6658 21.4043 -18.1510 H 1 noname 0.0566 84 H38 0.1656 15.5920 2.8355 H 1 noname 0.0461 85 H39 2.1510 14.7627 4.2630 H 1 noname 0.0246 86 H40 2.9513 16.3026 3.8674 H 1 noname 0.0246 87 H41 1.4224 16.3026 4.7788 H 1 noname 0.0246 88 H42 1.3485 18.0113 2.9182 H 1 noname 0.0246 89 H43 2.1980 17.3735 1.4900 H 1 noname 0.0246 90 H44 0.4220 17.4917 1.4900 H 1 noname 0.0246 @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 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 32 28 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 35 41 1 45 36 42 1 46 37 43 1 47 39 43 1 48 40 44 1 49 41 44 1 50 42 45 1 51 42 46 1 52 3 47 1 53 4 48 1 54 7 49 1 55 8 50 1 56 9 51 1 57 10 52 1 58 11 53 1 59 12 54 1 60 13 55 1 61 14 56 1 62 25 57 1 63 25 58 1 64 26 59 1 65 26 60 1 66 29 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 33 67 1 73 33 68 1 74 34 69 1 75 34 70 1 76 35 71 1 77 35 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 38 76 1 82 38 77 1 83 39 78 1 84 39 79 1 85 40 80 1 86 40 81 1 87 41 82 1 88 41 83 1 89 42 84 1 90 45 85 1 91 45 86 1 92 45 87 1 93 46 88 1 94 46 89 1 95 46 90 1 @SUBSTRUCTURE 1 noname 1