@MOLECULE 50315051 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 6.4773 9.7579 1.7121 O.2 1 noname -0.2544 2 C1 5.6334 9.6720 2.6302 C.2 1 noname 0.1200 3 N1 4.4929 8.9973 2.4309 N.3 1 noname -0.1234 4 N2 5.8692 10.2544 3.8137 N.3 1 noname -0.1264 5 C2 4.2570 8.4148 1.2474 C.2 1 noname -0.0025 6 C3 7.0097 10.9291 4.0130 C.2 1 noname -0.0206 7 C4 4.8182 9.0005 0.0695 C.2 1 noname -0.0216 8 C5 3.4542 7.2319 1.2118 C.2 1 noname -0.0216 9 C6 7.2543 11.5333 5.2407 C.2 1 noname -0.0318 10 C7 7.9481 11.0247 2.9921 C.2 1 noname -0.0318 11 C8 4.5721 8.3605 -1.1901 C.2 1 noname -0.0110 12 C9 3.2191 6.6053 -0.0613 C.2 1 noname -0.0110 13 C10 8.4373 12.2332 5.4474 C.2 1 noname -0.0450 14 C11 9.1311 11.7246 3.1988 C.2 1 noname -0.0450 15 C12 3.7837 7.1550 -1.2850 C.2 1 noname -0.0178 16 C13 9.3757 12.3288 4.4264 C.2 1 noname -0.0473 17 C14 3.5906 6.5267 -2.5931 C.2 1 noname 0.0805 18 C15 10.6184 13.0639 4.6436 C.3 1 noname 0.0203 19 N3 2.7891 5.4201 -2.7475 N.2 1 noname -0.2415 20 N4 4.1656 7.0284 -3.7388 N.2 1 noname -0.2415 21 N5 11.6380 12.1544 5.1639 N.3 1 noname -0.3156 22 C16 2.6546 4.7680 -3.9532 C.2 1 noname 0.0975 23 C17 4.0343 6.4062 -4.9427 C.2 1 noname 0.0975 24 C18 12.8823 12.8905 5.3813 C.3 1 noname -0.0161 25 N6 3.3575 5.2631 -4.9848 N.2 1 noname -0.2284 26 N7 1.7382 3.8306 -4.3773 N.3 1 noname -0.0496 27 N8 4.2453 6.9253 -6.2042 N.3 1 noname -0.0496 28 C19 0.3191 4.0459 -4.2841 C.3 1 noname 0.0412 29 C20 1.9843 2.8321 -5.4123 C.3 1 noname 0.0412 30 C21 3.4610 8.0171 -6.6864 C.3 1 noname 0.0412 31 C22 4.7979 6.2211 -7.3301 C.3 1 noname 0.0412 32 C23 -0.3883 2.7305 -3.7684 C.3 1 noname 0.0628 33 C24 0.0471 4.2913 -5.7950 C.3 1 noname -0.0332 34 C25 1.4126 1.4459 -4.9376 C.3 1 noname 0.0628 35 C26 1.1210 3.4461 -6.5468 C.3 1 noname -0.0332 36 C27 2.1154 7.3752 -7.2148 C.3 1 noname 0.0628 37 C28 4.2862 8.5615 -7.8641 C.3 1 noname -0.0332 38 C29 3.6046 5.4277 -8.0292 C.3 1 noname 0.0628 39 C30 5.2694 7.4039 -8.2066 C.3 1 noname -0.0332 40 O2 -0.0077 1.5648 -4.5820 O.3 1 noname -0.3780 41 O3 2.2725 6.0943 -7.9463 O.3 1 noname -0.3780 42 H1 3.8110 8.9278 3.1727 H 1 noname 0.1385 43 H2 5.1873 10.1850 4.5555 H 1 noname 0.1385 44 H3 5.4167 9.9095 0.1301 H 1 noname 0.0639 45 H4 3.0335 6.8197 2.1290 H 1 noname 0.0639 46 H5 6.5184 11.4584 6.0413 H 1 noname 0.0639 47 H6 7.7563 10.5509 2.0293 H 1 noname 0.0639 48 H7 4.9933 8.7996 -2.0945 H 1 noname 0.0630 49 H8 2.6067 5.7045 -0.0991 H 1 noname 0.0630 50 H9 8.6292 12.7070 6.4101 H 1 noname 0.0626 51 H10 9.8670 11.7995 2.3982 H 1 noname 0.0626 52 H11 10.9624 13.3957 3.6640 H 1 noname 0.0478 53 H12 10.4184 13.7946 5.4273 H 1 noname 0.0478 54 H13 11.5036 11.1700 5.3451 H 1 noname 0.1222 55 H14 13.0600 12.9957 6.4516 H 1 noname 0.0391 56 H15 13.7105 12.3464 4.9272 H 1 noname 0.0391 57 H16 12.8042 13.8784 4.9272 H 1 noname 0.0391 58 H17 0.0438 4.8507 -3.6025 H 1 noname 0.0496 59 H18 3.0390 2.6900 -5.6478 H 1 noname 0.0496 60 H19 3.2944 8.7678 -5.9138 H 1 noname 0.0496 61 H20 5.5969 5.5355 -7.0482 H 1 noname 0.0496 62 H21 -0.0039 2.5179 -2.7708 H 1 noname 0.0583 63 H22 -1.4604 2.8484 -3.9256 H 1 noname 0.0583 64 H23 -0.9304 3.8685 -6.0273 H 1 noname 0.0284 65 H24 0.2488 5.3426 -6.0002 H 1 noname 0.0284 66 H25 1.4397 0.7666 -5.7895 H 1 noname 0.0583 67 H26 1.9195 1.1780 -4.0105 H 1 noname 0.0583 68 H27 1.7523 4.1311 -7.1127 H 1 noname 0.0284 69 H28 0.6098 2.6292 -7.0562 H 1 noname 0.0284 70 H29 1.5255 7.1126 -6.3367 H 1 noname 0.0583 71 H30 1.7099 8.0612 -7.9585 H 1 noname 0.0583 72 H31 3.6108 8.6933 -8.7094 H 1 noname 0.0284 73 H32 4.8712 9.4050 -7.4973 H 1 noname 0.0284 74 H33 3.8253 5.3998 -9.0963 H 1 noname 0.0583 75 H34 3.4751 4.4981 -7.4750 H 1 noname 0.0583 76 H35 6.2625 7.6949 -7.8642 H 1 noname 0.0284 77 H36 5.1117 7.1274 -9.2491 H 1 noname 0.0284 @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 1 23 19 22 1 24 20 23 2 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 23 25 1 30 26 28 1 31 26 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 30 37 1 40 31 38 1 41 31 39 1 42 32 40 1 43 33 35 1 44 34 40 1 45 36 41 1 46 37 39 1 47 38 41 1 48 3 42 1 49 4 43 1 50 7 44 1 51 8 45 1 52 9 46 1 53 10 47 1 54 11 48 1 55 12 49 1 56 13 50 1 57 14 51 1 58 18 52 1 59 18 53 1 60 21 54 1 61 24 55 1 62 24 56 1 63 24 57 1 64 28 58 1 65 29 59 1 66 30 60 1 67 31 61 1 68 32 62 1 69 32 63 1 70 33 64 1 71 33 65 1 72 34 66 1 73 34 67 1 74 35 68 1 75 35 69 1 76 36 70 1 77 36 71 1 78 37 72 1 79 37 73 1 80 38 74 1 81 38 75 1 82 39 76 1 83 39 77 1 @SUBSTRUCTURE 1 noname 1