@MOLECULE DB01342 59 62 1 SMALL USER_CHARGES @ATOM 1 N1 -1.9056 -1.3241 2.9890 N.2 1 noname -0.2420 2 C1 -2.7326 -0.4238 2.3345 C.2 1 noname 0.0109 3 C2 -2.3098 -2.2332 3.9293 C.2 1 noname 0.0036 4 C3 -2.2215 0.3869 1.2447 C.2 1 noname 0.0148 5 C4 -4.0995 -0.3103 2.7523 C.2 1 noname -0.0139 6 C5 -3.6940 -2.2458 4.2278 C.2 1 noname -0.0150 7 C6 -1.6293 -0.1022 0.0038 C.2 1 noname 0.0070 8 C7 -2.2863 1.8171 1.4437 C.2 1 noname -0.0233 9 C8 -4.5701 -1.2566 3.7073 C.2 1 noname -0.0340 10 C9 -4.2779 -3.3525 5.0313 C.3 1 noname 0.0128 11 C10 -1.6510 -1.4432 -0.4805 C.2 1 noname 0.1362 12 C11 -1.0604 0.8075 -0.9463 C.2 1 noname -0.0066 13 C12 -1.7591 2.7005 0.4709 C.2 1 noname -0.0297 14 N2 -4.8821 -4.5022 4.3536 N.3 1 noname -0.0076 15 N3 -0.7470 -2.0571 -1.2653 N.2 1 noname -0.1022 16 N4 -2.6733 -2.2945 -0.3544 N.2 1 noname -0.2396 17 C13 -1.1332 2.2011 -0.7009 C.2 1 noname -0.0409 18 N5 -5.4671 -5.4348 5.0485 N.2 1 noname -0.3024 19 C14 -4.9359 -4.8652 3.0320 C.2 1 noname -0.0068 20 N6 -1.2136 -3.2227 -1.5790 N.2 1 noname -0.1770 21 N7 -2.3748 -3.3583 -1.0316 N.3 1 noname 0.0485 22 C15 -5.8881 -6.3906 4.1996 C.2 1 noname 0.0719 23 N8 -5.5635 -6.0527 2.9520 N.2 1 noname -0.2031 24 C16 -4.3384 -4.2594 1.8461 C.3 1 noname 0.0586 25 C17 -6.6097 -7.6118 4.5487 C.3 1 noname 0.0818 26 C18 -2.9272 -4.8376 1.7044 C.3 1 noname -0.0466 27 C19 -5.7600 -8.4505 5.5055 C.3 1 noname -0.0464 28 C20 -3.0120 -6.3572 1.5477 C.3 1 noname -0.0557 29 C21 -6.5158 -9.7295 5.8711 C.3 1 noname -0.0557 30 C22 -1.6023 -6.9348 1.4061 C.3 1 noname -0.0654 31 C23 -5.6660 -10.5682 6.8279 C.3 1 noname -0.0654 32 H1 -1.5858 -2.8957 4.4036 H 1 noname 0.0842 33 H2 -4.7559 0.4659 2.3590 H 1 noname 0.0645 34 H3 -2.7399 2.2363 2.3418 H 1 noname 0.0629 35 H4 -5.6070 -1.2236 4.0417 H 1 noname 0.0627 36 H5 -3.4351 -3.7764 5.5773 H 1 noname 0.0542 37 H6 -5.1057 -2.8969 5.5747 H 1 noname 0.0542 38 H7 -0.5748 0.4412 -1.8508 H 1 noname 0.0630 39 H8 -1.8361 3.7767 0.6257 H 1 noname 0.0622 40 H9 -0.7030 2.8967 -1.4215 H 1 noname 0.0622 41 H10 -2.9622 -4.1752 -1.1199 H 1 noname 0.2008 42 H11 -4.9291 -4.5983 0.9951 H 1 noname 0.0346 43 H12 -4.2470 -3.1937 2.0564 H 1 noname 0.0346 44 H13 -7.4977 -7.2903 5.0930 H 1 noname 0.0349 45 H14 -6.7132 -8.1747 3.6210 H 1 noname 0.0349 46 H15 -2.5192 -4.4478 0.7718 H 1 noname 0.0271 47 H16 -2.4125 -4.6469 2.6461 H 1 noname 0.0271 48 H17 -4.8724 -8.7568 4.9518 H 1 noname 0.0271 49 H18 -5.6569 -7.8725 6.4238 H 1 noname 0.0271 50 H19 -3.4197 -6.7474 2.4803 H 1 noname 0.0264 51 H20 -3.5264 -6.5482 0.6059 H 1 noname 0.0264 52 H21 -7.4033 -9.4232 6.4248 H 1 noname 0.0264 53 H22 -6.6188 -10.3076 4.9528 H 1 noname 0.0264 54 H23 -1.1795 -7.1080 2.3957 H 1 noname 0.0230 55 H24 -1.6490 -7.8774 0.8609 H 1 noname 0.0230 56 H25 -0.9741 -6.2304 0.8609 H 1 noname 0.0230 57 H26 -5.9216 -10.3160 7.8570 H 1 noname 0.0230 58 H27 -5.8607 -11.6265 6.6541 H 1 noname 0.0230 59 H28 -4.6104 -10.3597 6.6541 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 1 10 6 9 1 11 7 11 1 12 7 12 1 13 8 13 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 17 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 2 22 16 21 1 23 18 22 2 24 19 23 2 25 19 24 1 26 20 21 1 27 22 25 1 28 22 23 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 3 32 1 36 5 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 17 40 1 44 21 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1