@MOLECULE 50315092 88 93 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0829 6.1860 0.8562 O.2 1 noname -0.2544 2 C1 -0.2507 6.2709 2.0920 C.2 1 noname 0.1197 3 N1 0.0106 7.4809 2.6933 N.3 1 noname -0.1327 4 N2 -0.6881 5.1383 2.7649 N.3 1 noname -0.1235 5 C2 0.6206 8.4515 1.9708 C.2 1 noname -0.0527 6 C3 -0.6340 4.0054 2.0378 C.2 1 noname -0.0027 7 C4 0.5587 9.6258 2.7490 C.2 1 noname -0.0357 8 C5 1.2350 8.3912 0.6602 C.2 1 noname -0.0357 9 C6 0.3800 3.6555 1.0536 C.2 1 noname -0.0217 10 C7 -1.7556 3.1933 2.3380 C.2 1 noname -0.0217 11 C8 1.0997 10.8116 2.2213 C.2 1 noname -0.0586 12 C9 1.7908 9.5874 0.1375 C.2 1 noname -0.0586 13 C10 0.2364 2.4458 0.3534 C.2 1 noname -0.0112 14 C11 -1.8857 1.9882 1.6295 C.2 1 noname -0.0112 15 C12 1.7064 10.7921 0.9217 C.2 1 noname -0.0309 16 C13 -0.8892 1.6164 0.6563 C.2 1 noname -0.0179 17 N3 2.2569 11.9694 0.3872 N.3 1 noname -0.1358 18 C14 -1.0137 0.3727 0.0014 C.2 1 noname 0.0824 19 C15 1.8353 12.5551 -0.9050 C.3 1 noname 0.0046 20 C16 3.2129 12.7834 1.1399 C.3 1 noname 0.0046 21 N4 -2.0370 -0.4308 0.3592 N.2 1 noname -0.2153 22 N5 -0.1721 -0.0762 -0.9715 N.2 1 noname -0.2366 23 C17 1.5595 14.0844 -0.9501 C.3 1 noname -0.0242 24 C18 2.6546 14.1702 1.5222 C.3 1 noname -0.0242 25 C19 -2.2632 -1.6341 -0.1871 C.2 1 noname 0.0994 26 C20 -0.3484 -1.2935 -1.5476 C.2 1 noname 0.0719 27 C21 1.7441 14.8151 0.4425 C.3 1 noname 0.0115 28 N6 -1.3881 -2.0708 -1.1268 N.2 1 noname -0.2231 29 N7 -3.3720 -2.3104 0.2135 N.3 1 noname -0.0525 30 C22 0.5516 -1.7060 -2.6470 C.3 1 noname 0.0868 31 N8 2.1611 16.1979 0.2158 N.3 1 noname -0.3062 32 C23 -3.2278 -3.6716 0.7038 C.3 1 noname 0.0380 33 C24 -4.6244 -1.5648 0.3082 C.3 1 noname 0.0299 34 C25 1.8881 -2.2813 -2.0655 C.3 1 noname -0.0195 35 C26 -0.1883 -2.5515 -3.7428 C.3 1 noname -0.0195 36 C27 1.1407 16.8925 -0.5675 C.3 1 noname -0.0133 37 C28 3.4282 16.2114 -0.5134 C.3 1 noname -0.0133 38 C29 -4.1044 -3.8957 1.9783 C.3 1 noname 0.0625 39 C30 -3.5798 -4.7239 -0.3584 C.3 1 noname -0.0468 40 C31 -5.1641 -1.6819 1.7689 C.3 1 noname 0.0600 41 C32 2.4046 -3.5380 -2.8249 C.3 1 noname 0.0474 42 C33 0.0040 -4.0752 -3.4894 C.3 1 noname 0.0474 43 O2 -4.4026 -2.6103 2.5991 O.3 1 noname -0.3783 44 O3 1.3694 -4.5050 -3.1866 O.3 1 noname -0.3812 45 H1 -0.2428 7.6549 3.6554 H 1 noname 0.1385 46 H2 -1.0226 5.1385 3.7179 H 1 noname 0.1385 47 H3 0.1019 9.6171 3.7386 H 1 noname 0.0639 48 H4 1.2781 7.4684 0.0817 H 1 noname 0.0639 49 H5 1.2386 4.2931 0.8429 H 1 noname 0.0639 50 H6 -2.4919 3.4850 3.0870 H 1 noname 0.0639 51 H7 1.0497 11.7286 2.8086 H 1 noname 0.0639 52 H8 2.2703 9.5811 -0.8413 H 1 noname 0.0639 53 H9 0.9724 2.1607 -0.3984 H 1 noname 0.0630 54 H10 -2.7467 1.3513 1.8319 H 1 noname 0.0630 55 H11 2.6882 12.3840 -1.5617 H 1 noname 0.0435 56 H12 0.8811 12.0713 -1.1138 H 1 noname 0.0435 57 H13 3.3772 12.2387 2.0697 H 1 noname 0.0435 58 H14 4.0425 12.9520 0.4532 H 1 noname 0.0435 59 H15 2.3208 14.4971 -1.6121 H 1 noname 0.0296 60 H16 0.5043 14.1815 -1.2057 H 1 noname 0.0296 61 H17 2.0145 14.0000 2.3879 H 1 noname 0.0296 62 H18 3.5235 14.8228 1.6068 H 1 noname 0.0296 63 H19 0.7584 14.8087 0.9077 H 1 noname 0.0467 64 H20 0.8261 -0.7937 -3.1764 H 1 noname 0.0386 65 H21 -2.1614 -3.7377 0.9197 H 1 noname 0.0493 66 H22 -4.3641 -0.5221 0.1262 H 1 noname 0.0459 67 H23 -5.3247 -2.0751 -0.3531 H 1 noname 0.0459 68 H24 2.6417 -1.5095 -2.2222 H 1 noname 0.0297 69 H25 1.6563 -2.6195 -1.0555 H 1 noname 0.0297 70 H26 -1.2534 -2.3529 -3.6238 H 1 noname 0.0297 71 H27 0.3042 -2.3336 -4.6904 H 1 noname 0.0297 72 H28 0.4319 17.3749 0.1055 H 1 noname 0.0394 73 H29 1.6154 17.6459 -1.1960 H 1 noname 0.0394 74 H30 0.6138 16.1745 -1.1960 H 1 noname 0.0394 75 H31 4.2557 16.2202 0.1961 H 1 noname 0.0394 76 H32 3.4964 15.3221 -1.1400 H 1 noname 0.0394 77 H33 3.4774 17.1019 -1.1400 H 1 noname 0.0394 78 H34 -5.0666 -4.2953 1.6578 H 1 noname 0.0582 79 H35 -3.5039 -4.4397 2.7073 H 1 noname 0.0582 80 H36 -3.8885 -5.6467 0.1327 H 1 noname 0.0247 81 H37 -4.3943 -4.3535 -0.9808 H 1 noname 0.0247 82 H38 -2.7063 -4.9181 -0.9808 H 1 noname 0.0247 83 H39 -5.0231 -0.7104 2.2428 H 1 noname 0.0580 84 H40 -6.1604 -2.1199 1.7096 H 1 noname 0.0580 85 H41 2.7962 -3.1903 -3.7809 H 1 noname 0.0566 86 H42 3.0520 -4.0796 -2.1353 H 1 noname 0.0566 87 H43 -0.5568 -4.3142 -2.5859 H 1 noname 0.0566 88 H44 -0.2319 -4.5792 -4.4267 H 1 noname 0.0566 @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 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 35 42 1 46 38 43 1 47 40 43 1 48 41 44 1 49 42 44 1 50 3 45 1 51 4 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 11 51 1 57 12 52 1 58 13 53 1 59 14 54 1 60 19 55 1 61 19 56 1 62 20 57 1 63 20 58 1 64 23 59 1 65 23 60 1 66 24 61 1 67 24 62 1 68 27 63 1 69 30 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 82 37 77 1 83 38 78 1 84 38 79 1 85 39 80 1 86 39 81 1 87 39 82 1 88 40 83 1 89 40 84 1 90 41 85 1 91 41 86 1 92 42 87 1 93 42 88 1 @SUBSTRUCTURE 1 noname 1