129051180
  -OEChem-06202408573D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.6096    3.6220   -0.8879 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    3.5851    1.2568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    3.2044   -0.0942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348   -1.2033   -0.3862 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -2.6102   -1.3006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -2.6470    0.8441 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.4833   -1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.7864    0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    1.7438   -1.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -0.3268    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.0298    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -1.2515    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    1.0398    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -0.8097   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    1.4814    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    0.5567   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.5023    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -2.0037   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    2.9425    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -1.7983   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    0.1653    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.2867   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -2.7394    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    0.6167    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.3959   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -3.5130    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.5780    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.8852    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -2.3215    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    1.7915    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.9008   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.4456    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    1.5858   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -2.6621    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    0.3666    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    1.7728   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -4.0555    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -3.6211   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051180

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
53
57
64
34
5
29
39
56
66
35
51
72
32
28
74
22
69
65
37
73
48
14
59
23
40
49
3
20
41
54
70
46
52
71
12
24
30
60
7
61
27
21
25
26
58
43
17
47
19
33
31
45
42
8
11
38
55
18
10
63
67
1
15
6
13
62
50
44
36
16
68
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 0.12
11 0.44
12 -0.15
13 -0.15
14 -0.14
15 -0.14
16 -0.15
17 -0.14
18 0.62
19 1.16
2 -0.34
20 1.16
21 -0.15
22 0.16
23 -0.14
24 -0.15
25 0.16
26 -0.3
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.48
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 26 hydrophobe
1 7 acceptor
1 9 acceptor
6 10 12 13 14 15 16 rings
6 9 17 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07B12A2C00000002

> <PUBCHEM_MMFF94_ENERGY>
74.1817

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18187920741976703802
10498660 4 18410008862029415940
10616163 171 18411418397281090320
10670039 82 18335431179563003140
10906281 52 18335997445046410811
11227688 84 18195523916306909759
11963148 33 18192141818508443186
12107183 9 17829599570718912394
12403260 363 18335136531752679556
12553582 1 18196079157136100819
12788726 201 18337112375052820176
13140716 1 18051696838756922851
13583140 156 17773855576689064616
13911987 19 18045225091846505678
14251751 93 18344148085930023436
14787075 74 17897441915959184419
14790565 3 18194974173572439657
14955137 171 17977960303781325539
17349148 13 17968095369286703414
17492 89 18337388240771366722
19591789 44 17979354492693202291
20286276 3 18266465308410287018
20691752 17 17386576743558289874
21033648 29 13551468215780889700
21049683 271 17827361287436404071
21501502 16 18339078172957445354
21641784 216 18260837024330492973
21857420 4 15472777034584098334
22393880 68 18270409278679057606
23227448 37 18194117421679434229
23366157 5 18115308852629266778
23557571 272 18342460343823304829
23558518 356 18262801752904091275
23559900 14 17983848983212175698
283562 15 18339081591666926200
340366 18 17976821982628076428
350125 39 18268150868182683755
352729 6 17983852281756841907
469060 322 18338250361024280961
474 4 17968098577854166104
53777708 50 18338238146152848362
57527585 103 17096676294752819505
59554788 191 18125715691257290702
59755656 215 18411138052329723822
7164475 11 18409442561921947118
9709674 26 18339358552770398843
9981440 41 18334015016891266018

> <PUBCHEM_SHAPE_MULTIPOLES>
475.59
10.03
4.32
1.04
3.43
0.56
-0.05
0.36
-1.36
-2.42
-0.33
0.47
0.12
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.514

> <PUBCHEM_SHAPE_VOLUME>
263

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
