56932134
  -OEChem-04242407573D

 48 51  0     0  0  0  0  0  0999 V2000
    0.5260   -3.8239   -2.5852 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776    2.7505   -0.8304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3524    1.0328   -1.2579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    1.9673    0.7101 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    0.9042    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -0.4092    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.0480    1.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    0.0909    0.8462 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.2213    1.5917 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    1.1599    1.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    1.2210   -0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -2.5166    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -0.8652    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -0.4645    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.2355    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    0.9418   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -3.1559   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.7952    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.1620    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    1.6178   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    0.6598    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    1.3572   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -0.5998    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.1766   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -4.0599   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -2.9396   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    2.5958   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.1544   -2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    2.8520   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -4.4997   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880    0.6774    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764    1.6040   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -2.8529    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -2.8645    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -1.3684    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -1.5947    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.3542   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.1225    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    2.3368   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.1940    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.6308   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -4.3806    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.3057   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    3.1420   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    2.3743   -3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    3.6055   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -5.1865   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    2.1418   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 31  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 11 48  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 24 41  1  0  0  0  0
 25 30  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932134

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
19
36
140
85
146
45
54
103
94
78
34
153
27
62
6
108
81
86
66
113
144
38
25
116
23
119
149
128
29
63
118
17
8
100
112
68
73
31
137
132
95
21
58
84
102
35
70
135
67
138
141
129
101
154
87
159
22
2
152
122
61
10
107
90
109
60
111
117
83
131
37
5
43
134
16
39
157
26
77
104
20
93
115
99
55
147
15
151
64
52
97
139
123
143
92
65
88
80
50
150
44
72
126
12
121
69
74
105
158
82
75
130
106
142
156
28
24
162
46
11
48
4
145
160
33
59
110
96
98
41
56
3
42
7
89
79
125
9
30
161
32
49
40
53
155
57
91
133
120
71
127
136
124
13
148
18
76
114
47
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.08
10 -0.23
11 -0.55
12 0.48
13 0.32
14 0.12
15 0.57
16 -0.15
17 -0.18
18 -0.15
19 -0.15
2 -0.34
20 0.23
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.11
31 0.57
32 1.08
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
5 -0.57
6 -0.57
7 -0.48
8 0.31
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 donor
1 5 acceptor
1 6 acceptor
5 1 17 25 26 30 rings
5 8 9 10 16 20 rings
6 14 18 19 21 22 23 rings
6 16 20 24 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0364B72600000001

> <PUBCHEM_MMFF94_ENERGY>
84.4204

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18408888399857008289
10906281 52 18335992995502399585
11621639 307 17392489088233179300
11991303 11 18339922722436887087
12788726 201 17905892827197930542
13150687 139 18341060653153202846
13165054 235 18115293497947169613
13383668 262 15840965825080150173
14117953 113 18335986385373833236
14294032 229 18268719479082680659
17980427 23 17821731675879860303
19309040 13 17170417340515547356
19315092 285 12966582893895313828
20511986 3 18042678584963782408
20715895 44 18186522103204044416
21716022 299 16986320353004551406
21792965 20 9942681757247302893
23559900 14 18120104887958108967
27425 322 17967813877104146466
38695281 34 18411140242625381543
397830 11 16515983539801795065
4112364 45 16443644483412900487
57359948 33 18194114119831357085
6898599 12 18123191461672814220
9658208 31 18129930308156853018

> <PUBCHEM_SHAPE_MULTIPOLES>
603.93
15.83
4.79
1.97
16.35
6.29
-0.69
-21.25
-2.11
0.71
-3.58
-2.12
0.56
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.968

> <PUBCHEM_SHAPE_VOLUME>
333.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$