@MOLECULE 172222 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0625 7.4772 1.5349 Cl 1 noname -0.0717 2 C1 1.7936 6.8659 2.4633 C.2 1 noname 0.0311 3 C2 0.5887 6.3796 1.8531 C.2 1 noname 0.0216 4 C3 1.8746 6.8113 3.8842 C.2 1 noname 0.0006 5 C4 0.3943 6.3239 0.3930 C.2 1 noname 0.0239 6 C5 -0.5307 5.9068 2.5932 C.2 1 noname -0.0049 7 C6 0.7767 6.2911 4.6847 C.2 1 noname -0.0152 8 O1 -0.6992 6.6467 -0.1193 O.2 1 noname -0.2931 9 N1 1.5138 5.8809 -0.4447 N.3 1 noname -0.0664 10 C7 -0.4228 5.8659 4.0102 C.2 1 noname -0.0294 11 C8 0.8366 6.1460 6.1591 C.2 1 noname -0.0053 12 C9 1.4514 6.2742 -1.8731 C.3 1 noname 0.0076 13 C10 2.4125 4.7581 -0.0686 C.3 1 noname 0.0076 14 C11 -0.3087 6.2300 7.0669 C.2 1 noname 0.0140 15 C12 2.1616 5.8655 6.7015 C.2 1 noname -0.0210 16 C13 2.8468 6.8737 -2.1792 C.3 1 noname -0.0241 17 C14 3.8049 5.3914 -0.2685 C.3 1 noname -0.0241 18 C15 -1.5934 6.4804 6.7919 C.1 1 noname -0.0194 19 C16 -0.0830 6.0357 8.4594 C.2 1 noname 0.0216 20 C17 2.3023 5.6923 8.0989 C.2 1 noname -0.0093 21 C18 4.0072 5.8889 -1.7609 C.3 1 noname 0.0123 22 C19 -2.7599 6.7029 6.5792 C.1 1 noname -0.0287 23 N2 1.2014 5.7811 8.8999 N.2 1 noname -0.2588 24 C20 -1.1917 6.1044 9.4068 C.3 1 noname 0.0440 25 N3 5.4057 6.3942 -2.0148 N.3 1 noname -0.2956 26 C21 -4.0221 6.9469 6.3204 C.2 1 noname -0.0258 27 C22 -0.9284 7.2201 10.4201 C.3 1 noname -0.0597 28 C23 5.6352 7.1250 -3.3329 C.3 1 noname 0.0222 29 C24 6.4463 5.3771 -1.5842 C.3 1 noname 0.0222 30 C25 -4.4717 7.0674 4.9632 C.2 1 noname 0.0129 31 C26 -4.9753 7.0985 7.3966 C.2 1 noname -0.0244 32 C27 7.0159 6.8499 -3.9987 C.3 1 noname 0.0595 33 C28 7.0155 4.6019 -2.7945 C.3 1 noname 0.0595 34 N4 -5.8055 7.3246 4.7478 N.2 1 noname -0.2633 35 C29 -6.3536 7.3652 7.1393 C.2 1 noname -0.0315 36 O2 7.5313 5.4880 -3.8333 O.3 1 noname -0.3786 37 C30 -6.7388 7.4737 5.7736 C.2 1 noname 0.0172 38 N5 -8.0194 7.7232 5.4680 N.3 1 noname -0.1209 39 H1 2.7851 7.1710 4.3634 H 1 noname 0.0644 40 H2 -1.4427 5.5858 2.0900 H 1 noname 0.0631 41 H3 -1.2727 5.5029 4.5883 H 1 noname 0.0629 42 H4 1.3349 5.3584 -2.4526 H 1 noname 0.0436 43 H5 0.7095 7.0686 -1.9543 H 1 noname 0.0436 44 H6 2.2661 4.5534 0.9919 H 1 noname 0.0436 45 H7 2.2777 3.9621 -0.8010 H 1 noname 0.0436 46 H8 3.0429 5.7857 6.0651 H 1 noname 0.0645 47 H9 2.8987 6.9750 -3.2632 H 1 noname 0.0296 48 H10 2.9408 7.7547 -1.5443 H 1 noname 0.0296 49 H11 3.8224 6.2780 0.3653 H 1 noname 0.0296 50 H12 4.5235 4.5887 -0.1028 H 1 noname 0.0296 51 H13 3.2675 5.4885 8.5625 H 1 noname 0.0839 52 H14 3.9767 5.0489 -2.4549 H 1 noname 0.0468 53 H15 -2.0673 6.3894 8.8235 H 1 noname 0.0329 54 H16 -1.1821 5.1586 9.9486 H 1 noname 0.0329 55 H17 -1.0222 6.8227 11.4307 H 1 noname 0.0234 56 H18 0.0785 7.6118 10.2757 H 1 noname 0.0234 57 H19 -1.6538 8.0207 10.2757 H 1 noname 0.0234 58 H20 4.8860 6.7250 -4.0161 H 1 noname 0.0454 59 H21 5.6294 8.1846 -3.0775 H 1 noname 0.0454 60 H22 7.2721 5.9513 -1.1640 H 1 noname 0.0454 61 H23 5.9186 4.6499 -0.9671 H 1 noname 0.0454 62 H24 -3.8073 6.9647 4.1053 H 1 noname 0.0853 63 H25 -4.6454 7.0091 8.4316 H 1 noname 0.0637 64 H26 6.8714 6.9542 -5.0741 H 1 noname 0.0579 65 H27 7.7429 7.4774 -3.4831 H 1 noname 0.0579 66 H28 7.8833 4.0451 -2.4410 H 1 noname 0.0579 67 H29 6.1825 4.0750 -3.2600 H 1 noname 0.0579 68 H30 -7.0769 7.4804 7.9465 H 1 noname 0.0656 69 H31 -8.3347 8.6758 5.3529 H 1 noname 0.1257 70 H32 -8.6693 6.9588 5.3529 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 20 51 1 56 21 52 1 57 24 53 1 58 24 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 38 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1