@MOLECULE 50387584 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.4915 1.5979 -1.4393 O.2 1 noname -0.2668 2 C1 1.1543 1.2204 -0.4490 C.2 1 noname 0.1136 3 N1 0.8497 0.0313 0.1611 N.3 1 noname -0.1630 4 C2 2.2285 2.0342 0.0414 C.2 1 noname 0.0636 5 N2 -0.1583 -0.7113 -0.3219 N.3 1 noname -0.1128 6 C3 1.5463 -0.4188 1.2499 C.2 1 noname 0.0604 7 C4 2.4349 3.4294 -0.2981 C.2 1 noname 0.0144 8 C5 3.0234 1.5068 1.0841 C.2 1 noname 0.0188 9 C6 0.3570 -1.6348 -1.3315 C.3 1 noname 0.0135 10 N3 1.1642 -1.5794 1.8833 N.2 1 noname -0.2232 11 C7 2.6815 0.3089 1.7320 C.2 1 noname 0.0007 12 C8 3.5591 4.2461 -0.0854 C.2 1 noname 0.0291 13 C9 1.4599 4.3516 -0.6812 C.2 1 noname -0.0543 14 C10 -0.7923 -2.4814 -1.8823 C.3 1 noname -0.0331 15 C11 1.8527 -2.0493 2.9683 C.2 1 noname 0.0841 16 C12 3.3693 -0.1811 2.8536 C.2 1 noname 0.0273 17 N4 3.2303 5.5273 -0.3481 N.2 1 noname -0.2965 18 N5 1.9901 5.5759 -0.6965 N.3 1 noname -0.0137 19 C13 -0.2530 -3.4478 -2.9388 C.3 1 noname -0.0615 20 C14 -1.4315 -3.2769 -0.7423 C.3 1 noname -0.0615 21 N6 2.9253 -1.3440 3.4277 N.2 1 noname -0.2496 22 N7 1.4782 -3.1862 3.5706 N.3 1 noname -0.0799 23 C15 4.5255 0.5282 3.3936 C.3 1 noname 0.0387 24 H1 -1.1069 -0.5987 0.0059 H 1 noname 0.1423 25 H2 3.9229 2.0374 1.3965 H 1 noname 0.0639 26 H3 0.7269 -1.0126 -2.1465 H 1 noname 0.0445 27 H4 1.0368 -2.3053 -0.8059 H 1 noname 0.0445 28 H5 4.5504 3.9293 0.2389 H 1 noname 0.0863 29 H6 0.4206 4.1431 -0.9351 H 1 noname 0.0813 30 H7 -1.5398 -1.8294 -2.3340 H 1 noname 0.0310 31 H8 1.5128 6.4318 -0.9410 H 1 noname 0.1747 32 H9 0.2209 -4.2969 -2.4464 H 1 noname 0.0233 33 H10 -1.0750 -3.8011 -3.5613 H 1 noname 0.0233 34 H11 0.4793 -2.9337 -3.5613 H 1 noname 0.0233 35 H12 -1.3219 -4.3437 -0.9377 H 1 noname 0.0233 36 H13 -0.9376 -3.0269 0.1967 H 1 noname 0.0233 37 H14 -2.4902 -3.0269 -0.6739 H 1 noname 0.0233 38 H15 0.5063 -3.3411 3.7976 H 1 noname 0.1273 39 H16 2.1679 -3.8883 3.7976 H 1 noname 0.1273 40 H17 4.4893 0.5060 4.4827 H 1 noname 0.0296 41 H18 5.4407 0.0455 3.0505 H 1 noname 0.0296 42 H19 4.5098 1.5627 3.0505 H 1 noname 0.0296 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 7 13 2 13 8 11 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 2 18 13 18 1 19 14 19 1 20 14 20 1 21 15 21 2 22 15 22 1 23 16 23 1 24 16 21 1 25 17 18 1 26 5 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1