@MOLECULE 115982 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 1.8693 -0.5883 6.3149 O.2 1 noname -0.2948 2 C1 1.5524 0.3190 5.5157 C.2 1 noname 0.0154 3 N1 2.3552 1.5848 5.4773 N.3 1 noname -0.0677 4 C2 0.3956 0.1306 4.6244 C.2 1 noname -0.0086 5 C3 2.8374 1.9328 6.8430 C.3 1 noname 0.0076 6 C4 1.9099 2.7877 4.6898 C.3 1 noname 0.0076 7 C5 0.6454 -0.6059 3.4323 C.2 1 noname -0.0069 8 C6 -0.8869 0.6618 4.9760 C.2 1 noname -0.0110 9 C7 1.7149 2.5726 7.6946 C.3 1 noname -0.0241 10 C8 0.7687 3.5929 5.3726 C.3 1 noname -0.0241 11 C9 -0.4320 -0.7858 2.5275 C.2 1 noname -0.0240 12 C10 1.9672 -1.1579 3.1501 C.3 1 noname 0.0087 13 C11 -1.9560 0.4737 4.0535 C.2 1 noname -0.0274 14 C12 0.9107 3.7006 6.9328 C.3 1 noname 0.0121 15 C13 -1.7321 -0.2537 2.8142 C.2 1 noname -0.0147 16 N2 -0.4399 3.9778 7.5136 N.3 1 noname -0.3002 17 C14 -2.8020 -0.4261 1.8511 C.2 1 noname 0.0474 18 C15 -0.3641 4.4977 8.8886 C.3 1 noname -0.0014 19 C16 -1.4120 2.8594 7.5964 C.3 1 noname -0.0014 20 N3 -3.7354 0.5823 1.8469 N.2 1 noname -0.2232 21 C17 -2.9596 -1.5184 0.9191 C.2 1 noname 0.0397 22 C18 -1.8050 4.4618 9.3800 C.3 1 noname -0.0392 23 C19 -2.4553 3.3052 8.6186 C.3 1 noname -0.0392 24 C20 -4.8216 0.6211 1.0212 C.2 1 noname 0.0453 25 C21 -2.1910 -2.5855 0.7493 C.1 1 noname -0.0102 26 C22 -4.0856 -1.4564 0.0804 C.2 1 noname 0.0368 27 N4 -4.9652 -0.4187 0.1498 N.2 1 noname -0.2318 28 C23 -1.5151 -3.5677 0.5637 C.1 1 noname -0.0269 29 C24 -4.3173 -2.5265 -0.8854 C.3 1 noname 0.0467 30 C25 -0.7595 -4.6458 0.3728 C.2 1 noname -0.0258 31 C26 -5.6652 -3.1906 -0.5971 C.3 1 noname -0.0597 32 C27 0.4636 -4.7991 1.0972 C.2 1 noname 0.0129 33 C28 -1.1452 -5.6741 -0.5518 C.2 1 noname -0.0243 34 N5 1.2089 -5.9379 0.8624 N.2 1 noname -0.2633 35 C29 -0.3593 -6.8420 -0.7781 C.2 1 noname -0.0315 36 C30 0.8447 -6.9323 -0.0259 C.2 1 noname 0.0173 37 N6 1.6395 -7.9999 -0.1812 N.3 1 noname -0.1209 38 H1 3.0947 0.9844 7.3146 H 1 noname 0.0436 39 H2 3.6029 2.6953 6.6992 H 1 noname 0.0436 40 H3 2.7774 3.4469 4.6579 H 1 noname 0.0436 41 H4 1.4952 2.3874 3.7646 H 1 noname 0.0436 42 H5 -1.0442 1.1921 5.9153 H 1 noname 0.0631 43 H6 1.0045 1.7696 7.8910 H 1 noname 0.0296 44 H7 2.2230 3.0655 8.5235 H 1 noname 0.0296 45 H8 0.8586 4.6102 4.9917 H 1 noname 0.0296 46 H9 -0.1421 3.0219 5.1923 H 1 noname 0.0296 47 H10 -0.2594 -1.3379 1.6037 H 1 noname 0.0632 48 H11 2.4794 -1.3719 4.0881 H 1 noname 0.0280 49 H12 1.8615 -2.0782 2.5757 H 1 noname 0.0280 50 H13 2.5475 -0.4358 2.5757 H 1 noname 0.0280 51 H14 -2.9372 0.8830 4.2938 H 1 noname 0.0629 52 H15 1.5361 4.5712 7.1303 H 1 noname 0.0468 53 H16 0.2172 3.7856 9.4743 H 1 noname 0.0430 54 H17 -0.0476 5.5388 8.8259 H 1 noname 0.0430 55 H18 -1.9005 2.7845 6.6249 H 1 noname 0.0430 56 H19 -0.8811 2.0006 8.0071 H 1 noname 0.0430 57 H20 -1.7870 4.1962 10.4370 H 1 noname 0.0280 58 H21 -2.2869 5.3850 9.0582 H 1 noname 0.0280 59 H22 -3.3059 3.7075 8.0684 H 1 noname 0.0280 60 H23 -2.5998 2.4852 9.3221 H 1 noname 0.0280 61 H24 -5.5385 1.4414 1.0558 H 1 noname 0.1061 62 H25 -4.3909 -2.0412 -1.8586 H 1 noname 0.0329 63 H26 -3.5394 -3.2680 -0.7036 H 1 noname 0.0329 64 H27 -5.8116 -3.2627 0.4806 H 1 noname 0.0234 65 H28 -6.4655 -2.5927 -1.0333 H 1 noname 0.0234 66 H29 -5.6788 -4.1894 -1.0333 H 1 noname 0.0234 67 H30 0.8214 -4.0613 1.8154 H 1 noname 0.0853 68 H31 -2.0767 -5.5632 -1.1070 H 1 noname 0.0637 69 H32 -0.6602 -7.6177 -1.4823 H 1 noname 0.0656 70 H33 1.2375 -8.9246 -0.2398 H 1 noname 0.1257 71 H34 2.6407 -7.8798 -0.2398 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 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 23 1 29 24 27 2 30 25 28 3 31 26 29 1 32 26 27 1 33 28 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 12 48 1 53 12 49 1 54 12 50 1 55 13 51 1 56 14 52 1 57 18 53 1 58 18 54 1 59 19 55 1 60 19 56 1 61 22 57 1 62 22 58 1 63 23 59 1 64 23 60 1 65 24 61 1 66 29 62 1 67 29 63 1 68 31 64 1 69 31 65 1 70 31 66 1 71 32 67 1 72 33 68 1 73 35 69 1 74 37 70 1 75 37 71 1 @SUBSTRUCTURE 1 noname 1