2204942
  -OEChem-04262412373D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.3349   -1.8889   -0.1207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -4.0866   -0.2627 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    1.3698   -0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    2.7370    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.6417   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -1.4593    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.3121   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -2.7050   -0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -1.5732   -0.5761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.3767    0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1764    1.6368   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -0.8876    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    1.8803    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.6226    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.6277    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1977    0.2122    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    0.5287   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -0.7785   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    1.6449   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -2.6334   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    2.4028   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -1.0201    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    0.1897    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.9894    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    1.9976    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508    1.7422   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    0.5062    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    2.5199    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.5216   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -1.1845   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -1.7168    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    2.2736    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    2.6433   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480    0.0973   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7377    1.0849    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660   -0.6703    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.5989   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -3.5920   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    2.1046   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    2.5247   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    3.3450   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.2025   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    0.8657    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    2.8093    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    2.2238   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2204942

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
12 0.18
13 0.18
14 -0.18
15 -0.14
17 -0.09
18 0.1
19 0.81
2 -0.38
20 0.5
21 0.28
22 0.71
23 0.05
24 -0.15
25 -0.15
26 -0.01
3 -0.43
37 0.37
38 0.37
4 -0.57
42 0.37
43 0.15
44 0.15
45 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
5 1 14 15 17 18 rings
5 5 23 24 25 26 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0021A50E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.947

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18412260670527727934
10498660 4 18413672418109799724
10906281 52 18336561464330533803
1100329 8 18193838378076219028
11112241 14 16843584205822924024
11513181 2 18130791161448285974
11578080 2 16951954056278830981
12422481 6 17676766461946498429
12788726 201 17988928829642373440
12838862 33 18338782516373568388
1361 2 18409450288605152994
14020679 6 17604433023538727571
14117953 113 18336823083742091804
14341114 328 17895187840223658834
14617045 38 18341897402291104048
14787075 74 18201712964305980611
14790565 3 18412266133710531553
14840074 17 18040720307235565764
15196674 1 18410573963761153686
15297060 5 18201443627276243914
15927050 60 17765154255914485212
1813 80 16950286186975534021
20642791 178 18117285963028791749
20775438 99 17323761528099066109
21033648 29 18058720437794683618
21792934 111 18265041458300646697
21859007 373 17387118790291270773
23559900 14 17979914912974378231
34797466 226 17632865213385994389
34934 24 18413669119359087087
350125 39 18410293636300463685
3680242 22 18333450915432967282
4093350 32 17274835605936268263
44154327 71 18409165507126084030
5104073 3 18335988549915810371
5486654 2 18341055198164908748
59755656 215 18411139138945646797
7064713 232 18339633525693975144
7808743 9 18268424810493580578

> <PUBCHEM_SHAPE_MULTIPOLES>
504.35
13.92
3.64
0.96
4.98
2.77
0.15
-7.39
2.82
-1.49
-0.52
-0.97
-0.08
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.766

> <PUBCHEM_SHAPE_VOLUME>
288.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$