@MOLECULE 178255 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 5.4589 1.6466 -3.5582 O.2 1 noname -0.2883 2 C1 5.6412 2.4227 -4.5209 C.2 1 noname 0.0383 3 N1 6.9540 2.7340 -5.0941 N.3 1 noname -0.0608 4 C2 4.5585 3.1447 -5.2273 C.2 1 noname 0.0420 5 C3 7.3545 1.7591 -6.1331 C.3 1 noname 0.0353 6 C4 7.7435 3.8343 -4.7012 C.3 1 noname 0.0034 7 C5 4.3705 2.7633 -6.5908 C.2 1 noname 0.1075 8 C6 3.7058 4.1691 -4.6465 C.2 1 noname 0.0738 9 C7 6.5197 1.8804 -7.4305 C.3 1 noname 0.0843 10 C8 7.3957 5.0466 -5.5674 C.3 1 noname -0.0519 11 O2 5.0885 1.7598 -7.2585 O.3 1 noname -0.2253 12 N2 3.3410 3.3301 -7.2814 N.2 1 noname -0.2069 13 N3 2.7353 4.6395 -5.4756 N.2 1 noname -0.2357 14 C9 3.7120 4.7167 -3.2872 C.2 1 noname -0.0273 15 C10 7.0007 0.8414 -8.4454 C.3 1 noname -0.0342 16 C11 6.7568 3.3020 -7.9440 C.3 1 noname -0.0342 17 C12 2.4891 4.2613 -6.7556 C.2 1 noname 0.1040 18 C13 2.6963 5.6540 -2.8161 C.2 1 noname -0.0200 19 C14 4.7160 4.2709 -2.3855 C.2 1 noname -0.0200 20 N4 1.4143 4.8091 -7.4333 N.3 1 noname -0.0527 21 C15 2.6963 6.0983 -1.4564 C.2 1 noname -0.0248 22 C16 4.7204 4.7078 -1.0496 C.2 1 noname -0.0248 23 C17 1.5765 5.0976 -8.8556 C.3 1 noname 0.0325 24 C18 0.1770 5.1321 -6.6957 C.3 1 noname 0.0325 25 C19 3.7268 5.6380 -0.5843 C.2 1 noname -0.0064 26 C20 0.5698 6.1987 -9.3625 C.3 1 noname 0.0713 27 C21 -0.6890 6.2295 -7.4258 C.3 1 noname 0.0713 28 N5 3.8259 6.1136 0.7087 N.3 1 noname -0.1235 29 O3 0.1847 7.0424 -8.2471 O.3 1 noname -0.3721 30 C22 -0.7867 5.6008 -9.7794 C.3 1 noname -0.0229 31 C23 -1.6320 5.6319 -8.4872 C.3 1 noname -0.0229 32 C24 5.1247 6.4536 1.2287 C.2 1 noname 0.1256 33 O4 6.0303 6.6702 0.3947 O.2 1 noname -0.2532 34 N6 5.4732 6.5660 2.6031 N.3 1 noname -0.1020 35 C25 6.7699 6.6272 3.0482 C.2 1 noname 0.0232 36 N7 6.8887 7.0622 4.3486 N.2 1 noname -0.2200 37 C26 7.9534 6.2786 2.3007 C.2 1 noname 0.0084 38 C27 8.0807 7.2103 5.0206 C.2 1 noname 0.0328 39 C28 9.2020 6.4179 2.9726 C.2 1 noname -0.0027 40 C29 9.2735 6.8821 4.3204 C.2 1 noname 0.0319 41 O5 10.4718 7.0093 4.9291 O.3 1 noname -0.2661 42 C30 10.9812 8.3154 4.7033 C.3 1 noname 0.0768 43 C31 12.3392 8.4595 5.3932 C.3 1 noname 0.0703 44 O6 12.8486 9.7656 5.1674 O.3 1 noname -0.3821 45 C32 14.1089 9.8993 5.8077 C.3 1 noname 0.0357 46 H1 8.3801 2.0227 -6.3915 H 1 noname 0.0465 47 H2 7.1345 0.7806 -5.7061 H 1 noname 0.0465 48 H3 7.4446 4.0523 -3.6759 H 1 noname 0.0433 49 H4 8.7713 3.5444 -4.9193 H 1 noname 0.0433 50 H5 7.1528 5.8937 -4.9259 H 1 noname 0.0243 51 H6 8.2489 5.3003 -6.1966 H 1 noname 0.0243 52 H7 6.5379 4.8095 -6.1966 H 1 noname 0.0243 53 H8 7.4013 -0.0240 -7.9174 H 1 noname 0.0260 54 H9 6.1641 0.5301 -9.0709 H 1 noname 0.0260 55 H10 7.7794 1.2778 -9.0709 H 1 noname 0.0260 56 H11 6.8698 3.9798 -7.0979 H 1 noname 0.0260 57 H12 7.6626 3.3231 -8.5499 H 1 noname 0.0260 58 H13 5.9068 3.6159 -8.5499 H 1 noname 0.0260 59 H14 1.9257 6.0280 -3.4902 H 1 noname 0.0630 60 H15 5.4928 3.5848 -2.7230 H 1 noname 0.0630 61 H16 1.9246 6.7758 -1.0911 H 1 noname 0.0639 62 H17 5.4902 4.3273 -0.3783 H 1 noname 0.0639 63 H18 2.5827 5.5075 -8.9424 H 1 noname 0.0462 64 H19 1.3229 4.1643 -9.3584 H 1 noname 0.0462 65 H20 -0.4004 4.2076 -6.6981 H 1 noname 0.0462 66 H21 0.5164 5.5603 -5.7526 H 1 noname 0.0462 67 H22 1.0550 6.7636 -10.1584 H 1 noname 0.0616 68 H23 -1.2135 6.8101 -6.6669 H 1 noname 0.0616 69 H24 2.9807 6.2090 1.2532 H 1 noname 0.1385 70 H25 -1.2452 6.2821 -10.4961 H 1 noname 0.0294 71 H26 -0.6228 4.5571 -10.0474 H 1 noname 0.0294 72 H27 -1.8449 4.6017 -8.2018 H 1 noname 0.0294 73 H28 -2.4505 6.3354 -8.6397 H 1 noname 0.0294 74 H29 4.7524 6.6048 3.3096 H 1 noname 0.1400 75 H30 7.9061 5.9245 1.2709 H 1 noname 0.0657 76 H31 8.0802 7.5677 6.0504 H 1 noname 0.0868 77 H32 10.1213 6.1642 2.4448 H 1 noname 0.0651 78 H33 11.1402 8.3834 3.6272 H 1 noname 0.0596 79 H34 10.2797 8.9899 5.1943 H 1 noname 0.0596 80 H35 12.1801 8.3914 6.4694 H 1 noname 0.0590 81 H36 13.0406 7.7849 4.9022 H 1 noname 0.0590 82 H37 13.9706 9.8846 6.8888 H 1 noname 0.0529 83 H38 14.7557 9.0730 5.5129 H 1 noname 0.0529 84 H39 14.5679 10.8430 5.5129 H 1 noname 0.0529 @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 42 43 1 49 43 44 1 50 44 45 1 51 5 46 1 52 5 47 1 53 6 48 1 54 6 49 1 55 10 50 1 56 10 51 1 57 10 52 1 58 15 53 1 59 15 54 1 60 15 55 1 61 16 56 1 62 16 57 1 63 16 58 1 64 18 59 1 65 19 60 1 66 21 61 1 67 22 62 1 68 23 63 1 69 23 64 1 70 24 65 1 71 24 66 1 72 26 67 1 73 27 68 1 74 28 69 1 75 30 70 1 76 30 71 1 77 31 72 1 78 31 73 1 79 34 74 1 80 37 75 1 81 38 76 1 82 39 77 1 83 42 78 1 84 42 79 1 85 43 80 1 86 43 81 1 87 45 82 1 88 45 83 1 89 45 84 1 @SUBSTRUCTURE 1 noname 1