51149628
  -OEChem-04252412023D

 38 40  0     0  0  0  0  0  0999 V2000
    3.5093   -1.6356    0.6091 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -3.6206    0.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.6136   -1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    1.1869    0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -2.2702    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -0.0910    0.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.0336    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.6457    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -1.2972    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -2.3530    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    0.5780   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.9845   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -2.5403   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.9035   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    2.5995   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.1360   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.0306    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -1.8420   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.0150   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7742    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.7287   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    1.6232    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    2.1215    2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.9142    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -2.8667    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    0.0408   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    2.5371   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -1.8207   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -3.1490   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854    2.3956   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    3.6299   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -0.7097   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    2.4868    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    0.6111   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    2.2017    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    2.1171    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.8179    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    3.1414    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51149628

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.41
11 -0.15
12 -0.15
13 0.29
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.66
19 -0.15
2 -0.46
20 -0.15
21 -0.15
22 -0.15
23 0.28
26 0.15
27 0.15
3 -0.23
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.36
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 6 7 8 9 rings
6 16 17 19 20 21 22 rings
6 7 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030C7B3C00000001

> <PUBCHEM_MMFF94_ENERGY>
63.4116

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.52

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 18343018865560104692
12633257 1 17896308138908130827
12788726 201 17774448178896887441
13009979 54 17555164757849427026
13583140 156 17603868854041700627
14251764 75 18336839661831122341
14767858 380 18270944844126650431
14787075 74 18411411839758053591
14931854 50 18343298197274308308
16752209 62 17989198248661051521
17138139 8 18057865022127903335
17834072 32 18408324410394751406
20715895 44 17619056236758924429
20739085 24 17907006288584195434
20775438 99 16334370800002735607
21033648 144 18114172047282936639
22182937 141 18188775092507308162
23227448 37 18187365462786809135
23559900 14 17200512906233962655
23845131 108 17894629266626375171
2637199 183 18412547587296749918
3459 83 18200324200038213998
394222 165 18187916262009069786
469060 322 17607256646782126963
474 4 18338231562121139647
5048184 11 18335702788366682308
5312544 6 18410288095396909159
53917941 68 18265052625511320480
6034566 193 17606137309564603636
7288768 16 17677613227791834570

> <PUBCHEM_SHAPE_MULTIPOLES>
458.44
10.02
3.65
1.33
1.18
2.16
0.28
-7.21
-2.38
-1.54
0.22
0.53
-0.22
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.591

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$