44039351
  -OEChem-04232423093D

 55 57  0     0  0  0  0  0  0999 V2000
   -6.0937   -0.2068    0.4614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -2.5250   -1.8730 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -0.8556   -2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -1.1050    2.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.9628   -1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.7144    1.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    1.1986   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -1.6488   -0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    1.7020    0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -1.5564    0.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.0697    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.6699    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.9018    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.1101    1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.9841   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.1163    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.9390   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.0648    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.8405   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    1.0581    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    2.0227    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -0.9793   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -2.4415   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    1.3182    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.3912    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    1.9702   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    2.6545   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    2.7070    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.2861   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.8184   -3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -1.0549    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    3.3310   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -2.5353    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   -1.5834    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -1.1813    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -0.9000   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    0.7600    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    1.9893    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -0.9404   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -2.0006   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -2.7814   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.7667    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    2.4346    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.6903   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    2.9829    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    2.2410   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -0.7658   -4.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0832   -3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -1.7358   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420   -1.0966    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.1094    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -1.9254    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    3.5411   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    2.5069    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    4.2506    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 27  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 23  2  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  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
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44039351

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
181
118
98
128
138
141
196
90
52
156
91
123
172
204
144
105
120
191
193
9
111
10
188
49
133
79
72
97
186
155
57
117
55
190
101
62
54
131
152
2
198
129
70
4
134
40
102
166
153
96
89
13
12
26
169
125
22
115
116
94
143
41
59
24
179
51
149
112
113
189
14
35
114
32
132
176
160
84
81
34
67
165
74
150
20
182
43
92
147
82
122
203
187
110
151
30
33
76
140
107
162
83
36
66
16
100
177
109
167
85
17
195
15
184
48
21
3
139
170
164
148
63
73
192
157
27
18
163
121
50
158
136
127
161
202
69
45
106
206
175
174
201
6
5
95
23
200
173
58
28
104
183
56
61
205
180
146
42
130
185
137
60
47
168
142
108
86
159
154
88
199
44
68
11
77
39
25
38
145
197
71
64
65
93
37
75
178
80
119
99
135
103
8
87
31
78
194
46
19
171
29
124
7
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.46
10 -0.57
11 0.09
12 0.41
13 0.05
14 -0.15
15 -0.15
16 0.54
17 0.08
18 0.08
19 0.44
2 -0.08
20 0.29
21 0.12
22 -0.15
23 -0.11
24 0.57
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.28
31 0.28
32 0.28
35 0.15
36 0.15
39 0.15
4 -0.36
40 0.37
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.36
6 -0.57
7 -0.57
8 -0.49
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 2 10 13 19 23 rings
6 11 14 15 17 18 22 rings
6 21 25 26 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>
6

> <PUBCHEM_CONFORMER_ID>
029FFCB700000001

> <PUBCHEM_MMFF94_ENERGY>
104.8445

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17131255996393399472
1100329 8 18411139126018449465
11513181 2 17916030246521225079
11578080 2 12463031878716304459
12107698 1 18334012813931842899
12166972 35 17240197721249532778
12422481 6 18269816753259134776
12467345 10 18340495559657685437
13111901 25 18337948000360302128
13140716 1 18410291432676195089
13947920 75 18265073378798375318
14910302 57 17987241036544407006
15001296 14 18337961194199005241
15238133 3 18187649072346734155
15484559 13 17327991315113995029
17349148 13 17385723539720468434
17492 54 17896905203802400413
1813 80 18342175604513583415
18336668 15 18335130990807173969
20691752 17 17676201424496480701
20905425 154 18124317369932032884
21033648 29 17703794687146133875
21421861 104 18339083816449559016
23419403 2 17836601496798282716
23557571 272 18131075922296022886
23559900 14 17774455896952591958
23566358 2 18340209707945919541
3052486 1 18410295779014481822
460360 51 17968642913208447085
469060 322 18187932737666796523
57527293 21 18058991970365786666
581034 39 17202192118198254886
5895379 119 18059309689748341496
7471813 234 18266159799118022990

> <PUBCHEM_SHAPE_MULTIPOLES>
621.95
11.88
3.75
2.23
1.33
2.53
0.91
-5.27
-4.03
0.38
0.91
-3.03
-0.86
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.146

> <PUBCHEM_SHAPE_VOLUME>
356.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$