4572774
  -OEChem-04192409263D

 57 60  0     1  0  0  0  0  0999 V2000
   -2.2744    0.9102   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    3.3249    1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    2.3659   -0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.3040   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -1.5485    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -3.5802    0.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    3.1192    0.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -1.4474   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.5164    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -2.7502   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -2.8595    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -0.3930   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.6263    1.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4330    1.5905    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    3.6551    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -3.0539   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.5569    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -0.6809   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.2934    2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -1.9925   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    4.0983   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -0.9754    2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.3241    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    3.5176   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.3880   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.0504   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    1.7387   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.9363   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    0.7521    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -0.5856   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.3390   -2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    2.1257    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -4.5843    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    2.0787   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    0.8948    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    4.5285    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563    4.0132   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -4.0752   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    0.4978    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.1192   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -4.3437    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    2.2760   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -2.1950   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    4.3869   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.9983    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.2384    3.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -2.6284    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    4.2599   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    3.2800    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    2.6667    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    2.7696   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.9793   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    1.0386    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.6525   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -1.0606   -3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.6544   -3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -1.1284    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 50  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 57  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4572774

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.28
14 0.28
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.27
22 -0.15
23 -0.15
24 0.28
25 0.08
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.28
33 0.27
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.36
43 0.15
46 0.15
47 0.15
5 -0.53
50 0.4
51 0.15
52 0.15
53 0.15
57 0.45
6 0.03
7 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
5 6 8 9 10 11 rings
6 25 26 27 28 29 30 rings
6 8 10 12 16 18 20 rings
6 9 11 17 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0045C66600000001

> <PUBCHEM_MMFF94_ENERGY>
88.7867

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.231

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17613444754316235942
11578080 2 16845002524008853872
12156800 1 17772157900164553211
12788726 201 18049188805847963039
14659021 117 18410567427427974088
14955137 171 17543361457612618555
15420108 30 17835794205743909289
19311894 1 18339921511186868678
19930381 70 17187844757901268143
20764821 26 17831033676951895144
23558518 356 18265622171970395825
23559900 14 17538274438465055516
35225 105 17611236754257197193
445580 8 18047466721188202785
57091435 65 17615980910750417689
57527585 103 17315928933527004672
581034 39 17764561262875942458
6287921 2 16469507930240035297

> <PUBCHEM_SHAPE_MULTIPOLES>
598.66
7.3
5.45
2.46
5.58
4.06
0.49
0.08
-2.67
-3.01
2.36
-0.82
-1.72
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.698

> <PUBCHEM_SHAPE_VOLUME>
329.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$