57617827
  -OEChem-05092401483D

 55 58  0     0  0  0  0  0  0999 V2000
    2.6065    1.6214   -0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -2.8190   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -1.3820    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -0.6197   -0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -1.2203   -0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -1.1757    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -2.3575    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.5470   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -1.9498    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.1997   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -1.6112    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.0453    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -0.9771   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -0.4459   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    0.2737   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3669   -0.0869    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.7440   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.6328   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    1.3523   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2497    0.9919    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045    1.7116   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.0985    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.1029    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3491    2.8645   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    2.4199    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775    0.4184    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    2.7350    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    1.7360    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.4259    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.1791    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -2.7427    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    0.3732   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -1.2338   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -2.8464    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -1.2350    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.5998    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.2062   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846   -2.3418    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -2.1343   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -1.8300    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.1210    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.2268   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.9398   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -0.0001   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536   -0.6381    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    1.9050   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    1.2633    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295   -1.9189   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    3.2145    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    3.7880    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691    2.9850   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1920    2.7169    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.3510    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    3.7604    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722    1.9843    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57617827

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.27
11 0.14
12 0.27
13 0.3
14 -0.14
15 -0.15
16 -0.15
17 0.54
18 0.69
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 0.09
23 0.12
24 0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.81
4 -0.42
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.55
53 0.15
54 0.15
55 0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 5 donor
6 14 15 16 19 20 21 rings
6 22 23 25 26 27 28 rings
6 3 6 7 8 9 10 rings
6 4 5 17 18 22 23 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
036F2DA300000002

> <PUBCHEM_MMFF94_ENERGY>
60.2194

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967532376589357009
10066227 112 18342455937550693489
10411042 1 17982175514395066830
10554248 39 17489593311784001527
10835480 77 18412824702749643247
11456790 92 18333446543625953760
11497681 19 9295283937302421387
12166972 35 8358257051094826950
125118 31 18335704961810252492
12522641 126 14692025609075248052
13383665 225 18042144115159931284
13673619 4 8574716797116322774
13685833 64 8214150655159111438
13690498 29 17130132334144283383
13740195 50 18335709352326710459
14556957 393 16343437179785603089
14856354 85 14996290240925740667
15183329 4 16773795883878841281
15198563 99 13110690407018067523
15276724 80 18270679762560430285
15350500 55 18340204198093670080
1577012 14 18272647948608842215
17134984 74 10303820869796730460
20157964 124 18272091591493621150
2026 5 9655035359088548564
20511986 3 17846491578083511318
21033648 29 17967256411612854787
21130935 74 18259984890034791586
21267235 1 8214149564269216178
21298829 104 18341613741260474644
21424621 283 18261112959210620747
21756936 100 18260547845163673507
21774942 28 18060144188998802097
21781055 127 17458638761602456494
21859007 373 17967806107259914255
23081809 10 15913058577446438367
23389318 12 11671773901700859346
23576562 1 16271346639196127225
24771293 8 18187644755888615532
255183 451 17415576316040146374
2838139 119 18340764940175217685
328310 630 18060147552580115465
3633792 109 17988932137173216590
397638 26 17530967969255827337
4073 2 18261115230858371834
4093350 32 18272652325054208558
4169191 19 18201723950990469097
465052 167 11386359349237646794
49967989 163 14189286106507583781
504843 32 17917991724401452999
5385378 56 17530960246251190314
54039377 194 11386352739604920264
6328613 192 18272652333944505305
636775 72 18409165541370472913
636775 8 9295294966826150800
6691757 9 16371001966422255419
6698420 124 18267600035402987667
9962374 69 8358249307653108336
999808 66 9223232962278705145

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
26.52
2.9
1.05
10.99
0.63
-0.04
20.83
-1.33
-0.44
-0.28
1.08
-0.14
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1180.102

> <PUBCHEM_SHAPE_VOLUME>
301.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$