@MOLECULE 115957 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.6657 -3.7416 5.2438 O.2 1 noname -0.2946 2 C1 1.9978 -2.7313 5.5532 C.2 1 noname 0.0160 3 N1 0.5252 -2.7632 5.4766 N.3 1 noname -0.0658 4 C2 2.6717 -1.5100 5.9937 C.2 1 noname -0.0086 5 C3 -0.1004 -4.0004 5.9614 C.3 1 noname 0.0218 6 C4 -0.3454 -1.7644 4.7906 C.3 1 noname 0.0190 7 C5 4.0884 -1.6453 6.0921 C.2 1 noname -0.0069 8 C6 1.9654 -0.2815 6.2284 C.2 1 noname -0.0110 9 C7 -1.2136 -3.6142 6.9624 C.3 1 noname 0.0229 10 C8 -1.3564 -1.2306 5.8533 C.3 1 noname 0.0119 11 C9 4.7867 -0.4483 6.3885 C.2 1 noname -0.0240 12 C10 4.7689 -2.9229 5.9016 C.3 1 noname 0.0087 13 C11 2.6978 0.8850 6.5141 C.2 1 noname -0.0274 14 N2 -1.4493 -2.1064 7.0768 N.3 1 noname -0.2977 15 C12 -2.5005 -4.3805 6.5631 C.3 1 noname -0.0362 16 C13 4.1250 0.8316 6.5878 C.2 1 noname -0.0146 17 C14 -2.5652 -1.7127 7.9897 C.3 1 noname -0.0014 18 C15 -3.6029 -4.0311 7.5958 C.3 1 noname -0.0505 19 C16 4.8381 2.0602 6.8815 C.2 1 noname 0.0474 20 C17 -3.8814 -2.5049 7.7217 C.3 1 noname -0.0403 21 N3 4.1002 3.2338 7.0203 N.2 1 noname -0.2232 22 C18 6.2611 2.1579 7.0527 C.2 1 noname 0.0397 23 C19 4.6612 4.4407 7.3107 C.2 1 noname 0.0453 24 C20 7.1011 1.1718 6.9596 C.1 1 noname -0.0102 25 C21 6.8185 3.4144 7.3525 C.2 1 noname 0.0368 26 N4 6.0098 4.5037 7.4719 N.2 1 noname -0.2318 27 C22 7.7356 0.1652 6.8439 C.1 1 noname -0.0269 28 C23 8.2606 3.5503 7.5353 C.3 1 noname 0.0467 29 C24 8.4016 -0.9558 6.7100 C.2 1 noname -0.0258 30 C25 8.8148 4.5355 6.5043 C.3 1 noname -0.0597 31 C26 8.0336 -2.1253 7.4413 C.2 1 noname 0.0129 32 C27 9.5435 -0.9526 5.8635 C.2 1 noname -0.0243 33 N5 8.8549 -3.2163 7.2710 N.2 1 noname -0.2633 34 C28 10.3655 -2.0924 5.7136 C.2 1 noname -0.0315 35 C29 9.9713 -3.2424 6.4627 C.2 1 noname 0.0173 36 N6 10.6983 -4.3650 6.3785 N.3 1 noname -0.1209 37 H1 -0.5738 -4.4619 5.0948 H 1 noname 0.0452 38 H2 0.6729 -4.5376 6.5105 H 1 noname 0.0452 39 H3 0.3022 -0.9384 4.4966 H 1 noname 0.0449 40 H4 -0.9086 -2.3112 4.0343 H 1 noname 0.0449 41 H5 0.8771 -0.2347 6.1898 H 1 noname 0.0631 42 H6 -0.8937 -3.8918 7.9667 H 1 noname 0.0480 43 H7 -0.9612 -0.2793 6.2096 H 1 noname 0.0444 44 H8 -2.3437 -1.2727 5.3935 H 1 noname 0.0444 45 H9 5.8719 -0.5144 6.4659 H 1 noname 0.0632 46 H10 5.0013 -3.3592 6.8730 H 1 noname 0.0280 47 H11 4.1212 -3.6000 5.3447 H 1 noname 0.0280 48 H12 5.6922 -2.7633 5.3447 H 1 noname 0.0280 49 H13 2.1644 1.8215 6.6768 H 1 noname 0.0629 50 H14 -2.8246 -3.9835 5.6011 H 1 noname 0.0283 51 H15 -2.2865 -5.4440 6.6697 H 1 noname 0.0283 52 H16 -2.2284 -1.9897 8.9887 H 1 noname 0.0430 53 H17 -2.7723 -0.6687 7.7543 H 1 noname 0.0430 54 H18 -4.5218 -4.4721 7.2094 H 1 noname 0.0267 55 H19 -3.2128 -4.3451 8.5639 H 1 noname 0.0267 56 H20 -4.5038 -2.3781 8.6076 H 1 noname 0.0279 57 H21 -4.2460 -2.1776 6.7481 H 1 noname 0.0279 58 H22 4.0458 5.3346 7.4118 H 1 noname 0.1061 59 H23 8.3973 3.9942 8.5214 H 1 noname 0.0329 60 H24 8.6843 2.5704 7.3153 H 1 noname 0.0329 61 H25 9.2860 5.3730 7.0187 H 1 noname 0.0234 62 H26 9.5523 4.0313 5.8798 H 1 noname 0.0234 63 H27 8.0010 4.9040 5.8798 H 1 noname 0.0234 64 H28 7.1661 -2.1825 8.0988 H 1 noname 0.0853 65 H29 9.7969 -0.0473 5.3119 H 1 noname 0.0637 66 H30 11.2419 -2.0850 5.0656 H 1 noname 0.0656 67 H31 10.2380 -5.2635 6.3468 H 1 noname 0.1257 68 H32 11.7064 -4.3126 6.3468 H 1 noname 0.1257 @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 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 14 1 16 11 16 2 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 1 27 22 25 2 28 23 26 2 29 24 27 3 30 25 28 1 31 25 26 1 32 27 29 1 33 28 30 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 15 50 1 55 15 51 1 56 17 52 1 57 17 53 1 58 18 54 1 59 18 55 1 60 20 56 1 61 20 57 1 62 23 58 1 63 28 59 1 64 28 60 1 65 30 61 1 66 30 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 34 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1