@MOLECULE 50308790 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 11.0296 -3.5861 1.4373 O.2 1 noname -0.2544 2 C1 11.3310 -4.7806 1.2251 C.2 1 noname 0.1202 3 N1 10.2578 -5.6669 1.0586 N.3 1 noname -0.1235 4 N2 12.7014 -5.0724 1.1823 N.3 1 noname -0.1233 5 C2 8.9896 -5.1665 1.0020 C.2 1 noname -0.0032 6 C3 13.6180 -4.0704 1.3028 C.2 1 noname -0.0053 7 C4 8.0277 -6.0640 1.5381 C.2 1 noname -0.0218 8 C5 8.6512 -3.8576 0.4888 C.2 1 noname -0.0218 9 C6 14.9430 -4.5692 1.2675 C.2 1 noname -0.0198 10 C7 13.3123 -2.6545 1.4417 C.2 1 noname -0.0198 11 C8 6.6668 -5.6472 1.5969 C.2 1 noname -0.0117 12 C9 7.3054 -3.4576 0.5478 C.2 1 noname -0.0117 13 C10 16.0182 -3.6527 1.3538 C.2 1 noname -0.0099 14 C11 14.3718 -1.7348 1.5497 C.2 1 noname -0.0099 15 C12 6.3184 -4.3487 1.1002 C.2 1 noname -0.0180 16 C13 15.6903 -2.2626 1.5024 C.2 1 noname -0.0110 17 C14 4.9664 -3.9257 1.1144 C.2 1 noname 0.0790 18 C15 16.7219 -1.2576 1.5923 C.2 1 noname 0.0106 19 N3 4.6625 -2.6768 0.6572 N.2 1 noname -0.2469 20 N4 3.9284 -4.7252 1.5239 N.2 1 noname -0.2314 21 O2 16.6820 -0.1266 1.0614 O.2 1 noname -0.2964 22 N5 17.8127 -1.7719 2.3982 N.3 1 noname -0.0772 23 C16 3.4190 -2.1632 0.5492 C.2 1 noname 0.0924 24 C17 2.6591 -4.2561 1.4577 C.2 1 noname 0.1484 25 C18 18.8523 -0.8520 2.0690 C.3 1 noname 0.0158 26 N6 3.3127 -0.9527 -0.0463 N.3 1 noname -0.0765 27 C19 2.3760 -2.9882 0.9830 C.2 1 noname 0.0329 28 N7 1.5074 -4.8341 1.7751 N.3 1 noname 0.0746 29 C20 20.0401 -1.3350 2.9005 C.3 1 noname 0.0114 30 C21 3.2445 0.2511 0.7540 C.3 1 noname 0.0282 31 C22 3.4873 -0.9270 -1.4789 C.3 1 noname 0.0282 32 N8 1.0445 -2.8441 1.0303 N.2 1 noname -0.1448 33 N9 0.5773 -3.9594 1.5066 N.2 1 noname -0.2137 34 C23 1.3257 -6.1313 2.2971 C.3 1 noname -0.0043 35 N10 20.9991 -0.2528 3.1519 N.3 1 noname -0.2994 36 C24 4.1294 1.3985 0.1633 C.3 1 noname 0.0599 37 C25 4.7637 -0.0911 -1.8019 C.3 1 noname 0.0599 38 C26 0.4547 -6.9484 1.3407 C.3 1 noname -0.0473 39 C27 22.3152 -0.8620 3.5153 C.3 1 noname 0.0111 40 C28 20.4614 0.8315 4.0465 C.3 1 noname 0.0111 41 O3 5.1089 0.9445 -0.8234 O.3 1 noname -0.3786 42 C29 23.1620 -0.1131 4.5935 C.3 1 noname 0.0108 43 C30 20.8818 0.7285 5.5325 C.3 1 noname 0.0108 44 N11 22.3614 0.5483 5.6821 N.3 1 noname -0.3037 45 C31 22.6464 -0.1019 6.9602 C.3 1 noname -0.0132 46 H1 10.3981 -6.6640 0.9795 H 1 noname 0.1385 47 H2 13.0332 -6.0188 1.0628 H 1 noname 0.1385 48 H3 8.3268 -7.0492 1.8959 H 1 noname 0.0639 49 H4 9.3970 -3.1848 0.0653 H 1 noname 0.0639 50 H5 15.1318 -5.6388 1.1756 H 1 noname 0.0639 51 H6 12.2881 -2.2822 1.4649 H 1 noname 0.0639 52 H7 5.9073 -6.3086 2.0136 H 1 noname 0.0630 53 H8 7.0316 -2.4721 0.1711 H 1 noname 0.0630 54 H9 17.0501 -4.0010 1.3080 H 1 noname 0.0631 55 H10 14.1809 -0.6678 1.6642 H 1 noname 0.0631 56 H11 17.8410 -2.5635 3.0248 H 1 noname 0.1313 57 H12 19.0781 -0.9929 1.0120 H 1 noname 0.0446 58 H13 18.5381 0.1260 2.4335 H 1 noname 0.0446 59 H14 19.6518 -1.6155 3.8796 H 1 noname 0.0443 60 H15 20.5763 -2.0670 2.2966 H 1 noname 0.0443 61 H16 2.2041 0.5696 0.6892 H 1 noname 0.0459 62 H17 3.6691 -0.0310 1.7174 H 1 noname 0.0459 63 H18 3.6716 -1.9605 -1.7722 H 1 noname 0.0459 64 H19 2.6211 -0.3951 -1.8722 H 1 noname 0.0459 65 H20 2.3203 -6.5768 2.3155 H 1 noname 0.0488 66 H21 0.7729 -5.9935 3.2263 H 1 noname 0.0488 67 H22 3.4663 2.0597 -0.3946 H 1 noname 0.0580 68 H23 4.7302 1.7938 0.9824 H 1 noname 0.0580 69 H24 5.6063 -0.7818 -1.7684 H 1 noname 0.0580 70 H25 4.5505 0.4646 -2.7151 H 1 noname 0.0580 71 H26 -0.2206 -7.5820 1.9157 H 1 noname 0.0247 72 H27 -0.1268 -6.2736 0.7125 H 1 noname 0.0247 73 H28 1.0911 -7.5717 0.7125 H 1 noname 0.0247 74 H29 22.0543 -1.8260 3.9519 H 1 noname 0.0443 75 H30 22.8949 -0.8203 2.5931 H 1 noname 0.0443 76 H31 20.9051 1.7532 3.6702 H 1 noname 0.0443 77 H32 19.3794 0.7006 4.0289 H 1 noname 0.0443 78 H33 23.7515 -0.8749 5.1037 H 1 noname 0.0443 79 H34 23.6610 0.7065 4.0764 H 1 noname 0.0443 80 H35 20.6544 1.6901 5.9927 H 1 noname 0.0443 81 H36 20.4329 -0.1836 5.9256 H 1 noname 0.0443 82 H37 22.6177 -1.1839 6.8317 H 1 noname 0.0394 83 H38 23.6356 0.1968 7.3072 H 1 noname 0.0394 84 H39 21.8982 0.1968 7.6945 H 1 noname 0.0394 @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 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 32 33 2 41 34 38 1 42 35 39 1 43 35 40 1 44 36 41 1 45 37 41 1 46 39 42 1 47 40 43 1 48 42 44 1 49 43 44 1 50 44 45 1 51 3 46 1 52 4 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 13 54 1 60 14 55 1 61 22 56 1 62 25 57 1 63 25 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 30 62 1 68 31 63 1 69 31 64 1 70 34 65 1 71 34 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 37 70 1 76 38 71 1 77 38 72 1 78 38 73 1 79 39 74 1 80 39 75 1 81 40 76 1 82 40 77 1 83 42 78 1 84 42 79 1 85 43 80 1 86 43 81 1 87 45 82 1 88 45 83 1 89 45 84 1 @SUBSTRUCTURE 1 noname 1