@MOLECULE 178466 90 97 1 SMALL USER_CHARGES @ATOM 1 O1 29.8764 -1.0328 0.5133 O.2 1 noname -0.2883 2 C1 30.0223 -0.0551 1.2784 C.2 1 noname 0.0383 3 N1 28.9042 0.6360 1.9506 N.3 1 noname -0.0608 4 C2 31.3426 0.5435 1.6144 C.2 1 noname 0.0420 5 C3 28.6526 0.0926 3.3008 C.3 1 noname 0.0353 6 C4 28.1650 1.6885 1.3728 C.3 1 noname 0.0034 7 C5 31.7448 0.4583 2.9808 C.2 1 noname 0.1075 8 C6 32.2327 1.1624 0.6643 C.2 1 noname 0.0738 9 C7 29.7599 0.4494 4.3229 C.3 1 noname 0.0843 10 C8 28.8233 3.0251 1.7209 C.3 1 noname -0.0519 11 O2 31.0220 -0.1623 3.9838 O.3 1 noname -0.2253 12 N2 32.9584 0.9333 3.3522 N.2 1 noname -0.2069 13 N3 33.4164 1.5952 1.1887 N.2 1 noname -0.2357 14 C9 32.0475 1.3598 -0.7775 C.2 1 noname -0.0273 15 C10 29.3311 -0.0062 5.7191 C.3 1 noname -0.0342 16 C11 29.9642 1.9639 4.2483 C.3 1 noname -0.0342 17 C12 33.8325 1.5014 2.4811 C.2 1 noname 0.1040 18 C13 33.1089 1.9189 -1.5905 C.2 1 noname -0.0200 19 C14 30.8181 0.9892 -1.4232 C.2 1 noname -0.0200 20 N4 35.0785 1.9545 2.8550 N.3 1 noname -0.0527 21 C15 32.9403 2.1003 -2.9961 C.2 1 noname -0.0248 22 C16 30.6163 1.1577 -2.8153 C.2 1 noname -0.0248 23 C17 35.2418 2.5771 4.1744 C.3 1 noname 0.0325 24 C18 36.1841 1.8195 1.8937 C.3 1 noname 0.0325 25 C19 31.6846 1.7277 -3.5807 C.2 1 noname -0.0064 26 C20 36.5282 3.4819 4.2463 C.3 1 noname 0.0713 27 C21 37.3680 2.8047 2.2026 C.3 1 noname 0.0713 28 N5 31.5360 1.9603 -4.9183 N.3 1 noname -0.1235 29 O3 36.8455 3.9548 2.9128 O.3 1 noname -0.3721 30 C22 37.7940 2.6768 4.5964 C.3 1 noname -0.0229 31 C23 38.3545 2.2232 3.2310 C.3 1 noname -0.0229 32 C24 30.5111 2.7717 -5.5014 C.2 1 noname 0.1254 33 O4 30.2495 3.9027 -5.0378 O.2 1 noname -0.2532 34 N6 29.7894 2.2554 -6.6328 N.3 1 noname -0.1053 35 C25 28.4750 2.4975 -6.9455 C.2 1 noname 0.0027 36 N7 28.1218 2.6090 -8.2872 N.2 1 noname -0.2325 37 C26 27.5101 2.6529 -5.9235 C.2 1 noname -0.0036 38 C27 26.8498 2.9018 -8.7328 C.2 1 noname -0.0039 39 C28 26.2167 2.9626 -6.3783 C.2 1 noname -0.0383 40 C29 25.8123 3.0943 -7.7501 C.2 1 noname -0.0003 41 N8 24.4471 3.3624 -8.0409 N.3 1 noname -0.1234 42 C30 23.9455 4.2382 -9.1219 C.3 1 noname 0.0296 43 C31 23.4173 2.8972 -7.0794 C.3 1 noname 0.0296 44 C32 22.8644 5.2813 -8.5445 C.3 1 noname 0.0712 45 C33 22.5974 4.1319 -6.5688 C.3 1 noname 0.0712 46 O5 21.8879 4.5802 -7.7401 O.3 1 noname -0.3721 47 C34 23.4617 6.2329 -7.4807 C.3 1 noname -0.0229 48 C35 23.4439 5.3975 -6.1833 C.3 1 noname -0.0229 49 H1 27.7409 0.5854 3.6385 H 1 noname 0.0465 50 H2 28.6735 -0.9903 3.1782 H 1 noname 0.0465 51 H3 28.2455 1.5404 0.2959 H 1 noname 0.0433 52 H4 27.1886 1.6546 1.8561 H 1 noname 0.0433 53 H5 28.8763 3.1327 2.8042 H 1 noname 0.0243 54 H6 29.8297 3.0541 1.3032 H 1 noname 0.0243 55 H7 28.2329 3.8406 1.3032 H 1 noname 0.0243 56 H8 29.3191 -1.0954 5.7581 H 1 noname 0.0260 57 H9 30.0352 0.3762 6.4582 H 1 noname 0.0260 58 H10 28.3336 0.3762 5.9357 H 1 noname 0.0260 59 H11 30.0195 2.3732 5.2570 H 1 noname 0.0260 60 H12 30.8914 2.1797 3.7173 H 1 noname 0.0260 61 H13 29.1274 2.4177 3.7173 H 1 noname 0.0260 62 H14 34.0553 2.2095 -1.1346 H 1 noname 0.0630 63 H15 30.0064 0.5633 -0.8334 H 1 noname 0.0630 64 H16 33.7461 2.5109 -3.6045 H 1 noname 0.0639 65 H17 29.6759 0.8603 -3.2794 H 1 noname 0.0639 66 H18 34.3759 3.2297 4.2859 H 1 noname 0.0462 67 H19 35.3886 1.7440 4.8617 H 1 noname 0.0462 68 H20 36.5589 0.8060 2.0370 H 1 noname 0.0462 69 H21 35.7591 2.1128 0.9338 H 1 noname 0.0462 70 H22 36.3324 4.2975 4.9424 H 1 noname 0.0616 71 H23 37.8424 3.0793 1.2604 H 1 noname 0.0616 72 H24 32.2204 1.5081 -5.5076 H 1 noname 0.1385 73 H25 38.5134 3.3643 5.0413 H 1 noname 0.0294 74 H26 37.4818 1.7863 5.1420 H 1 noname 0.0294 75 H27 38.2835 1.1366 3.1837 H 1 noname 0.0294 76 H28 39.3169 2.7134 3.0841 H 1 noname 0.0294 77 H29 30.2631 1.6493 -7.2872 H 1 noname 0.1400 78 H30 27.7457 2.5422 -4.8650 H 1 noname 0.0656 79 H31 26.6735 2.9770 -9.8058 H 1 noname 0.0857 80 H32 25.4653 3.1131 -5.6032 H 1 noname 0.0641 81 H33 24.8158 4.8037 -9.4549 H 1 noname 0.0461 82 H34 23.4331 3.5692 -9.8134 H 1 noname 0.0461 83 H35 22.7409 2.2613 -7.6505 H 1 noname 0.0461 84 H36 23.9647 2.4869 -6.2308 H 1 noname 0.0461 85 H37 22.4062 5.7988 -9.3873 H 1 noname 0.0616 86 H38 21.9769 3.8212 -5.7282 H 1 noname 0.0616 87 H39 24.5026 6.4210 -7.7439 H 1 noname 0.0294 88 H40 22.7729 7.0677 -7.3512 H 1 noname 0.0294 89 H41 22.8914 5.9622 -5.4324 H 1 noname 0.0294 90 H42 24.4657 5.0764 -5.9811 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 41 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 44 46 1 52 44 47 1 53 45 48 1 54 45 46 1 55 47 48 1 56 5 49 1 57 5 50 1 58 6 51 1 59 6 52 1 60 10 53 1 61 10 54 1 62 10 55 1 63 15 56 1 64 15 57 1 65 15 58 1 66 16 59 1 67 16 60 1 68 16 61 1 69 18 62 1 70 19 63 1 71 21 64 1 72 22 65 1 73 23 66 1 74 23 67 1 75 24 68 1 76 24 69 1 77 26 70 1 78 27 71 1 79 28 72 1 80 30 73 1 81 30 74 1 82 31 75 1 83 31 76 1 84 34 77 1 85 37 78 1 86 38 79 1 87 39 80 1 88 42 81 1 89 42 82 1 90 43 83 1 91 43 84 1 92 44 85 1 93 45 86 1 94 47 87 1 95 47 88 1 96 48 89 1 97 48 90 1 @SUBSTRUCTURE 1 noname 1