56593274
  -OEChem-05082414503D

 66 69  0     0  0  0  0  0  0999 V2000
   -4.6028    2.2766   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    3.1862    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.1967    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    0.9243   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    0.7554    0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.2652   -0.7684 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -1.9281   -0.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -3.7121    0.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    1.3089   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    1.2485    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.5639   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.5002    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.0286   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.5583    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.3325   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -0.6824   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    1.3228   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -0.4128    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -2.1517   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    1.6312    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -3.5353   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -0.3590   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -4.3351   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442    1.1159   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.9266    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -0.6197    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    0.9302    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.1447    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -4.2143    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -3.9536   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    3.0087   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    4.1474    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    0.1189    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    1.0970   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    2.3913   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    2.3304    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.9858    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -0.5103   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.9105   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.8392    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -0.5762    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.0431    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    2.3817    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -3.4924   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -4.0644   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.1705   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -5.3733   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -4.3725    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376    1.6695   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -1.3791    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148   -0.0181    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -3.7257    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -5.2979    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -3.9815    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -5.0223   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -3.4898   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.4973   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579    3.7221   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    3.5967   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672    2.3589   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    5.0906    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    3.8729    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    4.3344   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    0.5091    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -0.2326   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859   -0.6908    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 25  1  0  0  0  0
  2 32  1  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  2  0  0  0  0
 17 24  2  0  0  0  0
 18 26  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593274

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
147
163
123
157
35
193
104
173
68
115
151
121
45
127
189
137
182
88
190
83
14
97
148
146
71
154
156
89
168
100
98
185
73
176
134
177
145
55
102
124
128
150
114
192
31
175
135
76
152
57
149
54
80
184
47
67
75
119
153
143
23
82
178
42
166
122
188
167
126
164
20
26
96
118
87
158
103
144
27
191
58
162
86
63
101
165
30
155
120
72
187
15
105
53
93
91
85
181
171
33
139
48
110
60
111
41
95
142
138
5
107
40
90
24
37
179
183
131
66
13
161
117
106
9
70
129
19
125
136
160
141
36
132
56
49
34
74
140
65
78
22
64
69
130
81
32
180
108
25
133
79
170
99
6
112
169
10
62
29
113
159
92
11
59
174
46
52
4
109
8
44
94
7
18
186
61
28
38
50
116
51
3
77
17
12
21
172
84
2
43
39
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.36
10 0.37
11 0.37
12 0.37
13 0.41
14 0.1
16 0.31
17 0.08
18 -0.15
19 0.48
2 -0.36
20 -0.15
21 0.14
22 -0.15
23 0.27
24 -0.15
25 0.08
26 -0.15
27 0.08
28 -0.15
29 0.27
3 -0.36
30 0.27
31 0.28
32 0.28
33 0.28
4 -0.84
42 0.15
43 0.15
46 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
6 -0.62
7 -0.62
8 -0.81
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 8 cation
3 4 6 13 cation
3 6 7 19 cation
6 14 17 18 24 26 28 rings
6 15 16 20 22 25 27 rings
6 4 5 9 10 11 12 rings
6 6 7 13 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
4

> <PUBCHEM_CONFORMER_ID>
035F8B7A00000010

> <PUBCHEM_MMFF94_ENERGY>
155.1793

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.005

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18124312977183074896
10835480 77 18338514119867816173
11421498 54 17059784299306636802
11524674 6 18342458170443512243
11578080 2 17486763350070686954
11719270 70 18340764854239065330
12236239 1 17060621074894960037
12422481 6 18118131491828913306
13140716 1 18268989972603169944
13583140 156 18341048498427553021
15775530 1 17393865281215670021
16114785 44 17627499772852547350
16728300 4 17608064509500018546
19319366 153 17989201538590410182
21033648 29 18336813269278330336
21049683 118 18125132035255317682
21197605 99 18269284615686599983
21623969 137 18411986844856012469
22224240 67 18342175582996042123
22889206 1 18041555828620197410
23559900 14 18121215373279553779
3178227 256 18412547609298996736
4058900 60 18338240366656487776
4340502 62 18341900696572984159
5265222 85 18262531406271735300
59755656 520 18336259124096952094
6376802 90 18042687200868450093
653340 110 17908983549602987586
6669772 16 18341054034176712766
7399639 24 18188768340665628277
9777508 108 18125154089886092394

> <PUBCHEM_SHAPE_MULTIPOLES>
636.61
15.46
5.08
1.38
4.07
5.07
-0.01
-11.79
2.08
-1.73
0.1
1.51
0.04
3.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1361.767

> <PUBCHEM_SHAPE_VOLUME>
352.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$