25237315
  -OEChem-04252401103D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.7954   -1.5051   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.7078    0.1768 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.6336   -1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.1507    1.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.6949   -0.5456 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5498   -0.3775    0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    0.8276   -0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.4390    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -0.3950    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.5777   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -1.5247    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.7609    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    0.5089   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -1.5935   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -0.5768   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.2172    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -0.0076    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    1.1260    2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.2014   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.9666    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -1.3819   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -0.3462   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.5955    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -1.1005    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -2.3264    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    1.2939   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.4391    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.6305   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.4747    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    2.0669    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    0.6419    2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3394    2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.0058   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.9348    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -2.3047   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -0.4373   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
25237315

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.13
11 -0.15
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 0.3
17 0.09
18 0.06
19 -0.15
2 -0.52
20 0.16
21 -0.15
22 0.16
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.52
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.37
5 0.91
6 -0.51
7 -0.62
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
6 7 17 19 20 21 22 rings
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0181174300000001

> <PUBCHEM_MMFF94_ENERGY>
69.736

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18259700120801366235
10498660 4 17822563919802790108
10591671 39 17749394792898190459
10670039 82 17968095279398488596
11089746 13 16515683372936838398
12166972 35 17704075126750584608
12236239 1 16298380271104902546
12403259 415 18201995538519973937
12596602 18 16805324435328604562
12616971 3 14189569745767892448
13533116 47 16486971838865071650
13631057 29 14924804452778735073
13668630 136 17060625494938281286
14350574 20 17775004608772896043
14528608 73 17531246179725265058
14573314 32 18408888417084187814
15183329 4 17967817098988793346
15348495 7 8790592698616739902
15575132 122 17095516250161954821
15788980 27 14908181936804972042
17844677 252 18342182159029036600
19489759 90 17894915130689824855
200 152 16917350333350465619
20645477 70 17846227631416916454
21033648 29 18272640255863596424
21150785 3 18334859458574174006
21267235 1 18260833752514738203
22061861 79 18059858355004416526
22122407 14 14562818728802892135
221357 26 18272929423174265128
2297311 6 18408606980957335619
23198884 109 17749112179707517602
23522609 53 16126714701834167952
23557571 272 18408044013892701227
23559900 14 18261951950785641681
26918003 58 8574714589734883858
2767999 5 15574711417517687566
300161 21 15647046079727095003
3004659 81 14045744867622339984
34797466 226 18334863860804590222
351380 3 15626226810260259446
46194498 28 18340769338406715388
465052 167 16630251376655322118
497634 4 18131639975939780617
5281201 14 18343022194602818928
559249 180 13973973082061655155
59755656 215 18411980252145120839

> <PUBCHEM_SHAPE_MULTIPOLES>
415.22
16.02
1.78
1.37
10.17
0.59
0.22
-3.04
-5.55
-0.96
-0.19
0.17
0.26
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.098

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$