@MOLECULE 50316265 91 97 1 SMALL USER_CHARGES @ATOM 1 O1 1.0072 -1.5488 4.6914 O.2 1 noname -0.2522 2 C1 2.2008 -1.4510 5.0494 C.2 1 noname 0.0503 3 O2 2.9948 -2.5429 5.0574 O.3 1 noname -0.2025 4 N1 2.6923 -0.2625 5.4254 N.3 1 noname -0.0285 5 C2 2.7645 -3.5950 4.1320 C.3 1 noname 0.0467 6 C3 4.1253 -0.1546 5.8533 C.3 1 noname 0.0099 7 C4 1.8029 0.9452 5.4134 C.3 1 noname 0.0099 8 C5 4.4352 1.0234 6.8147 C.3 1 noname -0.0190 9 C6 2.5544 2.3020 5.3763 C.3 1 noname -0.0190 10 C7 3.6738 2.3500 6.4697 C.3 1 noname 0.0498 11 N2 3.2449 2.9807 7.6876 N.3 1 noname 0.0477 12 N3 2.0507 2.9499 8.2162 N.2 1 noname -0.2883 13 C8 4.0461 3.7124 8.4757 C.2 1 noname 0.1132 14 C9 1.9911 3.6645 9.3615 C.2 1 noname 0.0335 15 N4 5.3675 3.9965 8.3812 N.2 1 noname -0.2427 16 C10 3.2732 4.1659 9.5337 C.2 1 noname -0.0167 17 C11 5.9818 4.7690 9.3391 C.2 1 noname 0.0746 18 C12 3.8852 4.9508 10.5280 C.2 1 noname 0.0576 19 N5 5.1954 5.2188 10.3582 N.2 1 noname -0.2583 20 C13 7.3661 5.0707 9.3215 C.2 1 noname -0.0180 21 N6 3.3351 5.3653 11.6904 N.3 1 noname -0.0868 22 C14 7.8817 5.8158 10.4374 C.2 1 noname -0.0118 23 C15 8.1987 4.6273 8.2420 C.2 1 noname -0.0118 24 C16 2.6037 6.6109 11.7552 C.3 1 noname 0.0281 25 C17 3.6819 4.5909 12.8569 C.3 1 noname 0.0281 26 C18 9.2514 6.1236 10.4734 C.2 1 noname -0.0218 27 C19 9.5876 4.9413 8.2664 C.2 1 noname -0.0218 28 C20 2.9611 7.4218 13.0415 C.3 1 noname 0.0599 29 C21 4.4910 5.5212 13.8058 C.3 1 noname 0.0599 30 C22 10.0771 5.6815 9.3720 C.2 1 noname -0.0033 31 O3 4.1264 6.9394 13.7848 O.3 1 noname -0.3786 32 N7 11.4095 5.9338 9.2311 N.3 1 noname -0.1235 33 C23 11.9345 7.1014 9.8007 C.2 1 noname 0.1200 34 O4 11.1009 7.8846 10.3048 O.2 1 noname -0.2544 35 N8 13.2723 7.5025 9.8773 N.3 1 noname -0.1278 36 C24 13.6009 8.6635 10.4933 C.2 1 noname -0.0279 37 C25 14.9934 8.9105 10.4346 C.2 1 noname -0.0350 38 C26 12.6617 9.5598 11.1493 C.2 1 noname -0.0350 39 C27 15.4950 10.0988 11.0443 C.2 1 noname -0.0551 40 C28 13.1371 10.7374 11.7595 C.2 1 noname -0.0551 41 C29 14.5368 10.9518 11.6625 C.2 1 noname -0.0549 42 C30 15.0286 12.1596 12.2727 C.3 1 noname 0.0128 43 C31 14.9016 13.3557 11.3084 C.3 1 noname 0.0023 44 N9 15.4503 14.5701 11.8983 N.3 1 noname -0.3029 45 C32 15.4022 15.6133 10.8823 C.3 1 noname -0.0017 46 C33 14.5957 15.1613 12.9521 C.3 1 noname -0.0017 47 C34 15.7594 16.8484 11.7328 C.3 1 noname -0.0392 48 C35 15.1226 16.5864 13.1060 C.3 1 noname -0.0392 49 H1 2.5623 -4.5184 4.6746 H 1 noname 0.0536 50 H2 1.9078 -3.3467 3.5055 H 1 noname 0.0536 51 H3 3.6465 -3.7274 3.5055 H 1 noname 0.0536 52 H4 4.3191 -1.0674 6.4166 H 1 noname 0.0437 53 H5 4.6776 0.0471 4.9355 H 1 noname 0.0437 54 H6 1.2475 0.8771 4.4780 H 1 noname 0.0437 55 H7 1.2730 0.9146 6.3654 H 1 noname 0.0437 56 H8 4.0644 0.7099 7.7906 H 1 noname 0.0299 57 H9 5.4944 1.2413 6.6784 H 1 noname 0.0299 58 H10 3.0588 2.3464 4.4110 H 1 noname 0.0299 59 H11 1.8231 3.0645 5.6446 H 1 noname 0.0299 60 H12 4.4006 3.0369 6.0362 H 1 noname 0.0528 61 H13 1.1159 3.8035 9.9961 H 1 noname 0.0865 62 H14 7.2372 6.1457 11.2522 H 1 noname 0.0630 63 H15 7.7805 4.0579 7.4120 H 1 noname 0.0630 64 H16 2.9498 7.1842 10.8952 H 1 noname 0.0459 65 H17 1.5565 6.3174 11.8289 H 1 noname 0.0459 66 H18 2.7385 4.3396 13.3416 H 1 noname 0.0459 67 H19 4.3421 3.7980 12.5053 H 1 noname 0.0459 68 H20 9.6557 6.6808 11.3185 H 1 noname 0.0639 69 H21 10.2547 4.6252 7.4645 H 1 noname 0.0639 70 H22 3.2482 8.4209 12.7136 H 1 noname 0.0580 71 H23 2.1300 7.2936 13.7350 H 1 noname 0.0580 72 H24 4.2609 5.2030 14.8226 H 1 noname 0.0580 73 H25 5.5213 5.5067 13.4502 H 1 noname 0.0580 74 H26 11.9869 5.2793 8.7229 H 1 noname 0.1385 75 H27 14.0143 6.9437 9.4807 H 1 noname 0.1385 76 H28 15.6593 8.2069 9.9349 H 1 noname 0.0639 77 H29 11.5932 9.3472 11.1839 H 1 noname 0.0639 78 H30 16.5573 10.3428 11.0381 H 1 noname 0.0626 79 H31 12.4701 11.4323 12.2697 H 1 noname 0.0626 80 H32 14.3653 12.3440 13.1177 H 1 noname 0.0329 81 H33 16.0908 11.9826 12.4420 H 1 noname 0.0329 82 H34 15.5302 13.1451 10.4432 H 1 noname 0.0434 83 H35 13.8383 13.5545 11.1741 H 1 noname 0.0434 84 H36 16.2027 15.4212 10.1678 H 1 noname 0.0430 85 H37 14.3717 15.6963 10.5370 H 1 noname 0.0430 86 H38 13.5805 15.2112 12.5587 H 1 noname 0.0430 87 H39 14.7960 14.6195 13.8764 H 1 noname 0.0430 88 H40 16.8411 16.8584 11.8667 H 1 noname 0.0280 89 H41 15.2565 17.7105 11.2945 H 1 noname 0.0280 90 H42 14.2691 17.2544 13.2221 H 1 noname 0.0280 91 H43 15.9138 16.5779 13.8557 H 1 noname 0.0280 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 41 42 1 48 42 43 1 49 43 44 1 50 44 45 1 51 44 46 1 52 45 47 1 53 46 48 1 54 47 48 1 55 5 49 1 56 5 50 1 57 5 51 1 58 6 52 1 59 6 53 1 60 7 54 1 61 7 55 1 62 8 56 1 63 8 57 1 64 9 58 1 65 9 59 1 66 10 60 1 67 14 61 1 68 22 62 1 69 23 63 1 70 24 64 1 71 24 65 1 72 25 66 1 73 25 67 1 74 26 68 1 75 27 69 1 76 28 70 1 77 28 71 1 78 29 72 1 79 29 73 1 80 32 74 1 81 35 75 1 82 37 76 1 83 38 77 1 84 39 78 1 85 40 79 1 86 42 80 1 87 42 81 1 88 43 82 1 89 43 83 1 90 45 84 1 91 45 85 1 92 46 86 1 93 46 87 1 94 47 88 1 95 47 89 1 96 48 90 1 97 48 91 1 @SUBSTRUCTURE 1 noname 1