55881927
  -OEChem-04232408283D

 49 51  0     0  0  0  0  0  0999 V2000
   -3.0831   -1.5996    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    2.3428   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    0.1358    1.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.4061   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5183   -1.8680   -0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    0.5131    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    0.9003    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.0257    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -0.6455    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    0.6169    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -0.3984    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -0.3796   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.8753    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    2.2624   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.7499   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -0.7077    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    0.2370   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    1.1347   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.9922    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -1.5460    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -0.1490   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452    0.3988    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712   -2.4820    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4500   -1.0849   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770   -2.2515   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1583    0.3084   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4174   -1.9184   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2523   -0.8689   -1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -1.0346    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146   -0.1921    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393   -1.6566    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    2.2929    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    3.0005   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    1.1090    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.5987    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    3.8094   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.7868   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.6245   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.9475    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    2.4802    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -1.7415    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895    0.7523   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641    1.3126    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -3.3896    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107   -0.9060   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -2.9801   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7954    1.1537   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514   -2.8581   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9567   -0.9618   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  3  0  0  0
 10 19  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55881927

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
124
95
69
61
87
51
16
31
10
82
118
92
102
25
112
15
100
85
114
58
120
40
119
77
52
54
28
116
68
109
36
29
64
55
42
117
115
21
18
121
37
103
44
88
9
101
80
43
122
123
11
113
62
81
50
76
26
5
75
84
79
59
34
99
30
23
104
96
71
60
17
107
65
19
53
7
8
93
56
94
41
12
22
89
20
73
66
46
105
83
32
4
57
35
38
27
108
1
13
39
45
33
111
106
24
47
48
70
78
67
74
110
3
63
6
98
14
90
49
86
91
72
97

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 -0.17
11 0.54
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 0.17
17 -0.14
18 0.62
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.16
28 -0.15
29 0.15
3 -0.73
32 0.15
33 0.15
34 0.37
35 0.37
36 0.15
37 0.15
4 -0.55
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
6 0.09
7 0.12
8 -0.15
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 12 20 21 23 24 25 rings
6 5 16 22 26 27 28 rings
6 6 7 8 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0354B0C700000002

> <PUBCHEM_MMFF94_ENERGY>
85.9688

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12535624977344359308
10319688 67 14548732915346039941
10391435 84 17895760715967736344
106641 1 11600003263392503173
10981352 41 18059580148946542774
11181472 205 14924213877115773004
11297750 10 18341040874212730320
11386260 185 16733270148489706036
11408170 108 17988934331812068399
11456790 92 12751242450874683390
11524674 6 17203610371980917270
11638347 137 15123514684067692870
11672396 167 18041838382403461754
12120059 9 18188758578331766515
12539765 74 11819265638050973288
12592606 108 18411981372941421079
13008946 170 18193839469368320932
13248334 5 18122344854963729496
14216079 64 18409167697485532434
1454969 45 18410854339158282083
14931854 50 17385723586663954424
15183329 4 16225759723061308741
15198563 99 17385716959540655573
15392192 104 16487256599945548236
15519825 34 16056306328273006967
15690457 1 18201718453411399990
15706992 2 11097857350669177855
16126227 98 9223227451492799021
16728433 281 15358800225119969703
1754908 1 14549019887870800855
1768 4 9943802296528830367
18603816 31 17632004347849016423
195137 175 13045942395691743015
2026 5 18268994190119344566
21095123 293 11891322133305416455
21267235 1 18261119573017229160
22224240 67 12535631578762178877
23522609 53 18048636722664129620
23569917 315 18270406104704396999
23576562 1 15431177939944563119
25019877 29 9007062366055674697
28498 318 18259704488561585431
3004659 81 17894630382942922488
3633792 109 16732989730296313396
3711267 37 11530478900790045815
4112364 45 13326560900542644304
4258327 124 11167647845972148338
439807 62 18259706671296613026
4403749 210 11743844651930840281
474113 269 18342451543777934109
504579 68 15791736295447034052
5470011 282 17240493520142551446
5718773 13 18411138026432825538
5758199 1 8935004772038454885
59682541 35 12175620707478345405
5969126 39 18409727344768021549
6081469 158 17676486129684003390
6138700 20 18408042918712925259
9689198 14 11530476723330322361
9953998 17 12751239221211530063
9962374 69 18271518780569270092

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
30.81
2.55
1.07
1.37
0.44
-0.01
-21.6
-6.43
2.12
-0.08
-1.39
-0.32
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1181.15

> <PUBCHEM_SHAPE_VOLUME>
300.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$