@MOLECULE 222644 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 2.3184 0.7622 4.5685 O.2 1 noname -0.2544 2 C1 2.9923 1.7160 4.1228 C.2 1 noname 0.1201 3 N1 3.8408 2.3705 4.9272 N.3 1 noname -0.1250 4 N2 2.8663 2.0838 2.8404 N.3 1 noname -0.1237 5 C2 3.9669 2.0027 6.2096 C.2 1 noname -0.0140 6 C3 2.0178 1.4292 2.0359 C.2 1 noname -0.0050 7 C4 4.8470 2.6817 7.0441 C.2 1 noname -0.0102 8 C5 3.2175 0.9422 6.7053 C.2 1 noname -0.0356 9 C6 2.3224 1.3477 0.6394 C.2 1 noname -0.0221 10 C7 0.8441 0.8406 2.6101 C.2 1 noname -0.0221 11 C8 4.9778 2.3002 8.3743 C.2 1 noname -0.0145 12 C9 3.3482 0.5606 8.0355 C.2 1 noname -0.0465 13 C10 1.4232 0.6472 -0.2131 C.2 1 noname -0.0136 14 C11 -0.0454 0.1435 1.7462 C.2 1 noname -0.0136 15 N3 5.8263 2.9548 9.1787 N.3 1 noname -0.1393 16 C12 4.2284 1.2396 8.8700 C.2 1 noname -0.0359 17 C13 0.2409 0.0376 0.3270 C.2 1 noname -0.0183 18 C14 6.0851 4.2522 8.9660 C.2 1 noname 0.1271 19 C15 -0.6177 -0.6616 -0.5648 C.2 1 noname 0.0538 20 O2 6.8766 4.8628 9.7165 O.2 1 noname -0.2773 21 C16 5.4427 4.9526 7.8577 C.3 1 noname 0.0098 22 N4 -1.7129 -1.2786 -0.0426 N.2 1 noname -0.2229 23 N5 -0.4685 -0.7731 -1.9281 N.2 1 noname -0.2476 24 C17 -2.6243 -1.9341 -0.8100 C.2 1 noname 0.0687 25 C18 -1.3262 -1.4393 -2.7638 C.2 1 noname 0.0402 26 N6 -3.7194 -2.3358 -0.1394 N.3 1 noname -0.0809 27 C19 -2.4756 -2.0583 -2.2247 C.2 1 noname 0.0397 28 C20 -3.8234 -3.6710 0.4135 C.3 1 noname 0.0282 29 C21 -4.6294 -1.2830 0.2477 C.3 1 noname 0.0282 30 O3 -3.3688 -2.7193 -2.9913 O.3 1 noname -0.2606 31 C22 -4.4785 -3.7077 1.8582 C.3 1 noname 0.0599 32 C23 -4.6244 -1.1461 1.7994 C.3 1 noname 0.0599 33 C24 -4.3731 -1.8176 -3.4322 C.3 1 noname 0.0425 34 O4 -4.5807 -2.4105 2.5549 O.3 1 noname -0.3786 35 H1 4.3853 3.1412 4.5670 H 1 noname 0.1385 36 H2 3.4108 2.8544 2.4802 H 1 noname 0.1385 37 H3 5.4347 3.5134 6.6553 H 1 noname 0.0656 38 H4 2.5273 0.4097 6.0509 H 1 noname 0.0639 39 H5 3.2219 1.8102 0.2330 H 1 noname 0.0639 40 H6 0.6334 0.9210 3.6765 H 1 noname 0.0639 41 H7 2.7605 -0.2710 8.4242 H 1 noname 0.0623 42 H8 1.6400 0.5777 -1.2790 H 1 noname 0.0630 43 H9 -0.9426 -0.3077 2.1700 H 1 noname 0.0630 44 H10 6.2707 2.4702 9.9454 H 1 noname 0.1370 45 H11 4.3309 0.9404 9.9131 H 1 noname 0.0639 46 H12 5.0356 4.2253 7.1554 H 1 noname 0.0324 47 H13 4.6365 5.5778 8.2415 H 1 noname 0.0324 48 H14 6.1764 5.5778 7.3489 H 1 noname 0.0324 49 H15 -1.1001 -1.4759 -3.8295 H 1 noname 0.0869 50 H16 -4.4979 -4.1900 -0.2675 H 1 noname 0.0459 51 H17 -2.7890 -4.0002 0.5122 H 1 noname 0.0459 52 H18 -4.2136 -0.3682 -0.1745 H 1 noname 0.0459 53 H19 -5.6180 -1.6246 -0.0591 H 1 noname 0.0459 54 H20 -5.5155 -4.0164 1.7261 H 1 noname 0.0580 55 H21 -3.8120 -4.2932 2.4915 H 1 noname 0.0580 56 H22 -3.6941 -0.6431 2.0629 H 1 noname 0.0580 57 H23 -5.5810 -0.7017 2.0742 H 1 noname 0.0580 58 H24 -4.8676 -1.3736 -2.5682 H 1 noname 0.0535 59 H25 -3.9168 -1.0312 -4.0335 H 1 noname 0.0535 60 H26 -5.1060 -2.3556 -4.0335 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 16 2 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 34 1 38 3 35 1 39 4 36 1 40 7 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 12 41 1 45 13 42 1 46 14 43 1 47 15 44 1 48 16 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 25 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1