@MOLECULE 50308151 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6407 1.1513 -12.5225 O.2 1 noname -0.2544 2 C1 -2.7469 2.0247 -12.4956 C.2 1 noname 0.1203 3 N1 -2.6128 2.8258 -13.6519 N.3 1 noname -0.1231 4 N2 -1.9892 2.1039 -11.3282 N.3 1 noname -0.1234 5 C2 -3.4529 2.6271 -14.7079 C.2 1 noname -0.0014 6 C3 -2.3533 1.3160 -10.2876 C.2 1 noname -0.0025 7 C4 -3.1464 3.4951 -15.7986 C.2 1 noname -0.0005 8 C5 -4.5411 1.6564 -14.7574 C.2 1 noname -0.0005 9 C6 -3.6986 0.8482 -9.9999 C.2 1 noname -0.0216 10 C7 -1.2182 0.9744 -9.4973 C.2 1 noname -0.0216 11 C8 -3.9531 3.3799 -16.9608 C.2 1 noname 0.0047 12 C9 -5.3287 1.5624 -15.9277 C.2 1 noname 0.0047 13 C10 -3.9024 0.0040 -8.9005 C.2 1 noname -0.0110 14 C11 -1.4306 0.1376 -8.3860 C.2 1 noname -0.0110 15 N3 -4.9602 2.4357 -16.9234 N.2 1 noname -0.2542 16 C12 -2.7670 -0.3384 -8.1030 C.2 1 noname -0.0178 17 C13 -3.0024 -1.1685 -6.9768 C.2 1 noname 0.0802 18 N4 -2.0044 -1.5241 -6.1533 N.2 1 noname -0.2427 19 N5 -4.2334 -1.6311 -6.6628 N.2 1 noname -0.2427 20 C14 -2.1757 -2.3032 -5.0557 C.2 1 noname 0.0970 21 C15 -4.5003 -2.4145 -5.5880 C.2 1 noname 0.0970 22 N6 -3.4420 -2.7593 -4.7889 N.2 1 noname -0.2297 23 N7 -1.0577 -2.5681 -4.3049 N.3 1 noname -0.0538 24 N8 -5.8113 -2.7724 -5.3926 N.3 1 noname -0.0538 25 C16 -0.6788 -3.9374 -4.0096 C.3 1 noname 0.0296 26 C17 -0.1673 -1.4704 -3.9632 C.3 1 noname 0.0296 27 C18 -6.1833 -4.1563 -5.1931 C.3 1 noname 0.0296 28 C19 -6.8361 -1.7501 -5.4856 C.3 1 noname 0.0296 29 C20 0.8399 -4.1822 -4.3108 C.3 1 noname 0.0600 30 C21 1.1983 -1.7162 -4.6825 C.3 1 noname 0.0600 31 C22 -7.4534 -4.5528 -6.0202 C.3 1 noname 0.0600 32 C23 -7.8024 -2.1179 -6.6530 C.3 1 noname 0.0600 33 O2 1.4298 -3.1024 -5.1008 O.3 1 noname -0.3786 34 O3 -7.9148 -3.5426 -6.9713 O.3 1 noname -0.3786 35 H1 -1.9099 3.5474 -13.7244 H 1 noname 0.1385 36 H2 -1.1933 2.7191 -11.2383 H 1 noname 0.1385 37 H3 -2.3303 4.2157 -15.7461 H 1 noname 0.0655 38 H4 -4.7666 0.9992 -13.9175 H 1 noname 0.0655 39 H5 -4.5564 1.1312 -10.6099 H 1 noname 0.0639 40 H6 -0.2198 1.3414 -9.7352 H 1 noname 0.0639 41 H7 -3.8047 3.9938 -17.8492 H 1 noname 0.0839 42 H8 -6.1591 0.8676 -16.0530 H 1 noname 0.0839 43 H9 -4.9011 -0.3703 -8.6753 H 1 noname 0.0630 44 H10 -0.5809 -0.1351 -7.7601 H 1 noname 0.0630 45 H11 -0.8266 -4.0457 -2.9352 H 1 noname 0.0459 46 H12 -1.2581 -4.5465 -4.7036 H 1 noname 0.0459 47 H13 -0.6211 -0.5749 -4.3877 H 1 noname 0.0459 48 H14 -0.0050 -1.5418 -2.8877 H 1 noname 0.0459 49 H15 -5.3422 -4.7282 -5.5850 H 1 noname 0.0459 50 H16 -6.4430 -4.2235 -4.1366 H 1 noname 0.0459 51 H17 -7.3950 -1.8064 -4.5515 H 1 noname 0.0459 52 H18 -6.3136 -0.8318 -5.7536 H 1 noname 0.0459 53 H19 1.3703 -4.1545 -3.3590 H 1 noname 0.0580 54 H20 0.9086 -5.0643 -4.9475 H 1 noname 0.0580 55 H21 1.1706 -1.1528 -5.6152 H 1 noname 0.0580 56 H22 1.9815 -1.5199 -3.9502 H 1 noname 0.0580 57 H23 -7.1723 -5.3999 -6.6458 H 1 noname 0.0580 58 H24 -8.2760 -4.6479 -5.3115 H 1 noname 0.0580 59 H25 -8.8046 -1.8396 -6.3271 H 1 noname 0.0580 60 H26 -7.3810 -1.6773 -7.5565 H 1 noname 0.0580 @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 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 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 32 60 1 @SUBSTRUCTURE 1 noname 1