131204
  -OEChem-04202400033D

 33 32  0     1  0  0  0  0  0999 V2000
    1.1437   -2.2261   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    2.1521   -0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.1191    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -0.2478   -1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.5350    0.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.0675   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.8193   -0.5106 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0633    1.4669   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -0.4776   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.4650    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -0.5078    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.0294    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.3094    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.4371   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.5996   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    1.8143    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.7733   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -1.5559   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    0.0242   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -0.2170   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.0019    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -1.5446    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.1516    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.9825   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.0996    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.9170    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -2.4755    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.7545    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    0.7070    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    2.1206    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.4842   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -0.0164   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    0.1799   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131204

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
34
79
81
101
86
74
96
42
75
31
55
68
9
54
19
100
70
12
69
102
98
77
66
103
36
32
11
35
10
20
58
67
44
51
82
73
29
53
63
94
4
38
41
65
90
87
21
27
48
72
8
59
14
52
71
64
39
60
17
23
92
47
3
88
80
40
13
89
99
5
33
2
25
56
24
37
46
62
85
30
57
16
76
43
91
26
61
7
6
49
93
28
84
15
50
18
95
45
78
83
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.57
12 0.3
14 0.28
2 -0.68
24 0.37
27 0.4
3 -0.57
30 0.4
33 0.4
4 -0.68
5 -0.73
7 0.34
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002008400000001

> <PUBCHEM_MMFF94_ENERGY>
23.3404

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.68

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18060702810020372933
12138202 97 17968676989310350219
124424 183 17458347403293853648
12500047 106 16298677160603025307
12932764 1 17822023011731957443
13675066 3 9799694788107356599
13705890 14 16343707590926194364
13922767 16 17749665208059437104
14251717 144 18342454850539047261
14252887 29 11527946746557923308
15775835 57 17168152234075357979
16945 1 18338526239616022874
18186145 218 18260839193431083249
18915474 69 17632571673988483359
19422 9 17203618055756199045
20606313 2 18408882949200793589
21499 59 18339926020907842981
21524375 3 18410012182392329768
21639500 275 18410007753991092109
22096605 113 18410293622777193449
22892500 29 17676482848001817980
23402539 116 18200875067541424736
23402655 69 18199194996742299269
23557571 272 17274533214052439129
23598291 2 17699017180052648071
2748010 2 18121241988943947712
3060560 45 18412267216205691046
3248919 1 18340774749716855195
3286 77 18187355485467036932
53428517 58 18272650160369124487
548570 60 17022618680706225109
581208 293 18272087184245024701
633830 44 18339375088600073873
7832392 63 17839474288452981177

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.53
1.6
1.24
8.05
0.18
-0.12
1.22
2.43
-1.41
0.05
0.04
-0.23
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.235

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$