@MOLECULE 119529 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 7.9928 -1.4096 1.4991 O.3 1 noname -0.3786 2 C1 7.4724 -2.7446 1.8068 C.3 1 noname 0.0599 3 C2 7.1598 -0.3557 0.9030 C.3 1 noname 0.0599 4 C3 6.3585 -3.2287 0.8329 C.3 1 noname 0.0281 5 C4 5.6690 -0.7501 0.7222 C.3 1 noname 0.0281 6 N1 5.6908 -2.1027 0.2028 N.3 1 noname -0.0955 7 C5 5.2939 -2.2103 -1.0714 C.2 1 noname 0.0312 8 N2 6.1999 -1.7617 -2.0056 N.2 1 noname -0.2642 9 C6 4.0074 -2.6455 -1.4860 C.2 1 noname -0.0161 10 C7 6.0031 -1.6466 -3.3442 C.2 1 noname -0.0011 11 C8 3.7241 -2.5696 -2.8814 C.2 1 noname -0.0164 12 C9 4.7297 -2.0576 -3.7736 C.2 1 noname -0.0409 13 C10 2.4565 -3.0069 -3.4133 C.2 1 noname -0.0701 14 N3 2.0095 -2.9975 -4.6910 N.3 1 noname -0.1026 15 C11 1.3786 -3.5747 -2.7089 C.2 1 noname 0.0213 16 C12 0.7569 -3.5352 -4.7583 C.2 1 noname -0.0003 17 C13 2.6171 -2.5475 -5.8407 C.2 1 noname -0.0650 18 N4 0.3789 -3.8824 -3.5361 N.2 1 noname -0.2273 19 C14 -0.0380 -3.7101 -5.9067 C.2 1 noname 0.0079 20 C15 1.9495 -2.6433 -7.1009 C.2 1 noname -0.0222 21 C16 0.6213 -3.2393 -7.0629 C.2 1 noname 0.0093 22 C17 2.5730 -2.1692 -8.3269 C.2 1 noname -0.0195 23 C18 1.8593 -2.2864 -9.5659 C.2 1 noname 0.0124 24 C19 3.8933 -1.5805 -8.3395 C.2 1 noname -0.0248 25 C20 2.4934 -1.8171 -10.7323 C.2 1 noname 0.0443 26 C21 4.5556 -1.1012 -9.4893 C.2 1 noname 0.0027 27 N5 2.0364 -1.8180 -11.9884 N.2 1 noname -0.2007 28 C22 3.7773 -1.2591 -10.6570 C.2 1 noname 0.0282 29 C23 3.0381 -1.2571 -12.7098 C.2 1 noname 0.1318 30 O2 4.0921 -0.9170 -11.9142 O.3 1 noname -0.3544 31 N6 2.9975 -1.0619 -14.0349 N.3 1 noname -0.0643 32 H1 8.3246 -3.4105 1.6713 H 1 noname 0.0580 33 H2 7.0124 -2.6413 2.7896 H 1 noname 0.0580 34 H3 7.1848 0.4590 1.6266 H 1 noname 0.0580 35 H4 7.5708 -0.2102 -0.0960 H 1 noname 0.0580 36 H5 6.8428 -3.7661 0.0175 H 1 noname 0.0459 37 H6 5.5891 -3.7201 1.4284 H 1 noname 0.0459 38 H7 5.1993 -0.8021 1.7044 H 1 noname 0.0459 39 H8 5.2339 -0.1250 -0.0576 H 1 noname 0.0459 40 H9 3.2751 -3.0186 -0.7701 H 1 noname 0.0663 41 H10 6.7833 -1.2654 -4.0031 H 1 noname 0.0840 42 H11 4.5139 -1.9762 -4.8389 H 1 noname 0.0645 43 H12 1.3237 -3.7570 -1.6356 H 1 noname 0.0860 44 H13 3.6161 -2.1200 -5.7541 H 1 noname 0.0802 45 H14 -1.0342 -4.1525 -5.9014 H 1 noname 0.0659 46 H15 0.0643 -3.3436 -7.9940 H 1 noname 0.0630 47 H16 0.8611 -2.7208 -9.6196 H 1 noname 0.0652 48 H17 4.4373 -1.4901 -7.3993 H 1 noname 0.0630 49 H18 5.5524 -0.6604 -9.4770 H 1 noname 0.0651 50 H19 2.1080 -0.9884 -14.5076 H 1 noname 0.1278 51 H20 3.8565 -0.9884 -14.5611 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 13 14 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 16 18 2 22 17 20 2 23 19 21 2 24 20 22 1 25 20 21 1 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 27 29 2 34 28 30 1 35 29 31 1 36 29 30 1 37 2 32 1 38 2 33 1 39 3 34 1 40 3 35 1 41 4 36 1 42 4 37 1 43 5 38 1 44 5 39 1 45 9 40 1 46 10 41 1 47 12 42 1 48 15 43 1 49 17 44 1 50 19 45 1 51 21 46 1 52 23 47 1 53 24 48 1 54 26 49 1 55 31 50 1 56 31 51 1 @SUBSTRUCTURE 1 noname 1