@MOLECULE 245512 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.6389 -2.6633 1.9149 O.2 1 noname -0.2510 2 C1 1.6151 -1.4205 2.0470 C.2 1 noname 0.1303 3 N1 1.7515 -0.5373 1.0262 N.3 1 noname -0.1045 4 N2 1.4507 -0.7830 3.2198 N.3 1 noname -0.1055 5 C2 1.6694 0.6987 1.5718 C.2 1 noname 0.0296 6 C3 1.9399 -0.8356 -0.3778 C.3 1 noname 0.0279 7 C4 1.5158 0.5184 2.9491 C.2 1 noname 0.0324 8 C5 1.2497 -1.3751 4.4836 C.3 1 noname 0.0008 9 C6 1.7006 2.0072 1.0499 C.2 1 noname 0.0152 10 C7 3.4314 -0.6695 -0.8470 C.3 1 noname -0.0129 11 C8 1.0912 -2.0207 -0.9539 C.3 1 noname -0.0129 12 C9 1.4707 1.6039 3.8419 C.2 1 noname 0.0271 13 C10 1.6959 3.1034 1.9798 C.2 1 noname 0.0415 14 C11 1.6896 2.3050 -0.3225 C.2 1 noname -0.0108 15 C12 3.8555 -1.7300 -1.8993 C.3 1 noname 0.0482 16 C13 2.0023 -3.2689 -1.0707 C.3 1 noname 0.0482 17 N3 1.5849 2.8402 3.3043 N.2 1 noname -0.2398 18 C14 1.7578 4.4722 1.6254 C.2 1 noname -0.0078 19 C15 1.7192 3.6707 -0.7523 C.2 1 noname -0.0326 20 O2 3.3074 -3.0709 -1.7037 O.3 1 noname -0.3811 21 C16 1.7753 4.7260 0.2356 C.2 1 noname -0.0274 22 C17 1.6812 3.9848 -2.1639 C.2 1 noname -0.0208 23 C18 2.2693 3.1127 -3.1448 C.2 1 noname 0.0165 24 C19 1.0537 5.1814 -2.6696 C.2 1 noname -0.0199 25 N4 2.1955 3.4502 -4.4666 N.2 1 noname -0.2232 26 C20 0.9956 5.5493 -4.0315 C.2 1 noname 0.0074 27 C21 1.5992 4.6085 -4.9109 C.2 1 noname 0.0575 28 O3 1.5869 4.8621 -6.2368 O.3 1 noname -0.2422 29 C22 2.7506 5.5954 -6.5893 C.3 1 noname 0.0563 30 C23 2.7366 5.8829 -8.0920 C.3 1 noname -0.0164 31 C24 3.9905 6.6730 -8.4718 C.3 1 noname -0.0029 32 N5 3.9771 6.9477 -9.9077 N.3 1 noname -0.3196 33 C25 5.1753 7.7028 -10.2706 C.3 1 noname -0.0164 34 H1 1.4042 0.0143 -0.8006 H 1 noname 0.0478 35 H2 1.2657 -2.4603 4.3830 H 1 noname 0.0404 36 H3 2.0429 -1.0613 5.1622 H 1 noname 0.0404 37 H4 0.2850 -1.0613 4.8825 H 1 noname 0.0404 38 H5 3.4860 0.2926 -1.3563 H 1 noname 0.0306 39 H6 4.0503 -0.8577 0.0303 H 1 noname 0.0306 40 H7 0.3261 -2.2575 -0.2146 H 1 noname 0.0306 41 H8 0.8022 -1.7459 -1.9684 H 1 noname 0.0306 42 H9 1.3508 1.4903 4.9193 H 1 noname 0.0857 43 H10 1.6586 1.4881 -1.0435 H 1 noname 0.0636 44 H11 3.4386 -1.4070 -2.8533 H 1 noname 0.0566 45 H12 4.9321 -1.8627 -1.7921 H 1 noname 0.0566 46 H13 2.2452 -3.5686 -0.0512 H 1 noname 0.0566 47 H14 1.4884 -3.9635 -1.7351 H 1 noname 0.0566 48 H15 1.7895 5.2705 2.3668 H 1 noname 0.0645 49 H16 1.8338 5.7666 -0.0837 H 1 noname 0.0629 50 H17 2.7772 2.1845 -2.8832 H 1 noname 0.0846 51 H18 0.5839 5.8654 -1.9629 H 1 noname 0.0631 52 H19 0.5283 6.4733 -4.3721 H 1 noname 0.0667 53 H20 2.6658 6.5461 -6.0628 H 1 noname 0.0573 54 H21 3.5881 4.9297 -6.3806 H 1 noname 0.0573 55 H22 2.8066 4.9196 -8.5973 H 1 noname 0.0303 56 H23 1.8843 6.5360 -8.2795 H 1 noname 0.0303 57 H24 3.9290 7.6438 -7.9799 H 1 noname 0.0428 58 H25 4.8513 6.0274 -8.2977 H 1 noname 0.0428 59 H26 3.2523 6.6603 -10.5496 H 1 noname 0.1218 60 H27 5.6889 8.0264 -9.3653 H 1 noname 0.0391 61 H28 5.8397 7.0694 -10.8586 H 1 noname 0.0391 62 H29 4.8907 8.5754 -10.8586 H 1 noname 0.0391 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 18 48 1 53 21 49 1 54 23 50 1 55 24 51 1 56 26 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1