661788
  -OEChem-04202402113D

 64 68  0     1  0  0  0  0  0999 V2000
    2.9986   -1.9164    2.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    2.7793    1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    3.2990   -2.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.0549   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4211   -1.7381   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -0.4491    0.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -1.2723   -1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -0.5987    0.8802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -0.1019   -0.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7162    0.8056   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.5887    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -2.4650   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -1.6557    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -2.6897    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3641   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    2.0805   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    1.1974   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.4645    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -3.4880   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -3.9007    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    2.4722   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    2.9137   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    0.7090   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -4.6950   -1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -4.8991   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.2211    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    2.4662    2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    3.3818    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.6452    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    4.5845   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.0747   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.9503    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -0.1847    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.4897   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230    0.5354    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728   -1.3226    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0192   -1.5719    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    0.4255   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -1.1506   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    1.1620    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.1213    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.6204   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    2.4380   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -3.3466   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -4.0867    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    3.8899   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.1521   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.3815   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -5.4738   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -5.8380    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.2694    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    2.6699    2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    4.4431    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    5.1864   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    4.5090   -3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    5.1062   -3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -0.3450   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    1.5111    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693   -1.0419   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922    0.7805    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2055   -0.3369    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4936   -0.6190    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8961   -2.1694    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6620   -2.1145   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 21  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 36  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 39  1  0  0  0  0
  8 33  1  0  0  0  0
  8 36  1  0  0  0  0
  8 61  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 26  2  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  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 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 34  1  0  0  0  0
 31 57  1  0  0  0  0
 32 35  2  0  0  0  0
 32 58  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
661788

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.57
10 -0.14
11 0.48
12 0.1
13 0.54
14 0.09
15 -0.15
16 -0.15
17 -0.14
18 -0.04
19 -0.15
2 -0.28
20 -0.15
21 0.08
22 -0.15
23 0.42
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.01
29 0.08
3 -0.36
30 0.28
31 -0.15
32 -0.15
33 0.12
34 -0.15
35 -0.15
36 0.57
37 0.06
39 0.4
4 -0.36
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.37
7 -0.87
8 -0.55
9 0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 donor
5 2 18 26 27 28 rings
6 10 15 16 17 21 22 rings
6 12 14 19 20 24 25 rings
6 29 31 32 33 34 35 rings
6 6 7 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000A191C00000001

> <PUBCHEM_MMFF94_ENERGY>
120.8277

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.001

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 11352550972331507568
11421498 54 18200043846021548080
11505856 67 15155635082159402917
12047536 79 17132113499299046713
12147406 95 17313374596159076827
12156800 1 16396358079043334264
12623949 98 18340765957713396435
12655387 17 17630903603919002473
131258 38 18200319788310079720
13533116 47 18343588451891989611
1361 2 18335710429388451443
15183329 4 15574982980553832661
15484559 13 17169852186938201836
1979834 28 18408879663508152839
20775530 9 18051413963974729866
25222932 49 17489298720166805969
3380486 145 17481382082303035918
44426701 97 17631474296427139519
484985 159 16756075862190982854
5109719 28 9943516450019107471
513532 50 17895190043009606000
57527585 103 16832355602411826012
58260988 521 18266158597218192738
86090 222 18260274023191314107
9831232 110 18259703403085418075
9896288 288 16471191922250266721

> <PUBCHEM_SHAPE_MULTIPOLES>
717.15
14.73
5.77
2.89
49.92
3.4
0.57
11.75
3.2
-7.6
-2.67
-2.62
-2.75
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1573.611

> <PUBCHEM_SHAPE_VOLUME>
386

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$