7774609
  -OEChem-04252409473D

 48 50  0     1  0  0  0  0  0999 V2000
   -3.6554   -0.3083   -1.4250 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -4.8982    0.3705 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0461   -3.8578   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.2451    1.0969 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3801    1.1084    0.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214    1.7233   -2.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.0063   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -1.3285   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.4054    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    0.7195    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.8861    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    0.3453   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    1.0356    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.5288    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    0.9983   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -0.0296    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.1564   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.1284    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.5000   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099    1.2106    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -0.7219    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417    0.3303   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619    0.5049   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119    1.9516    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -3.8991   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3344    1.2461   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159    1.9609    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    1.1098   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -1.4344   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.3735   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.8461    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    1.1903    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.0509    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -2.4236    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -2.5659    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    1.3672   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.4863    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    1.6223   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.2129    2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.3711    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.8870    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -1.6972    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    0.1107   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -0.6449   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179   -0.0508   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    2.5135    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3529    1.2633   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7855    2.5318    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 31  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 28  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7774609

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.03
11 -0.18
12 0.33
13 0.37
14 -0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.04
2 -0.9
20 0.23
21 0.37
22 0.2
23 -0.15
24 -0.15
25 0.91
26 -0.15
27 -0.15
28 0.36
3 -0.9
31 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.56
7 -0.09
8 0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 acceptor
3 2 3 25 anion
5 1 5 12 19 20 rings
6 19 20 23 24 26 27 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0076A19100000002

> <PUBCHEM_MMFF94_ENERGY>
83.1193

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.8

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14851607695933411248
102385 1 17764297736683599521
10369192 42 18333449829381443077
11796584 16 18272649100082077114
11991303 11 18334855056285852599
12166972 35 12391506507813561978
12236239 1 18261103067521279257
13540713 4 17843397651442252800
13914758 101 14189584013385479729
14840074 17 18040711463465204501
15131766 46 16951134014332017948
15183329 4 18412826876177434796
15276724 80 17458340836674610812
15629462 23 15698011734094442819
15927050 60 18342734122361968543
16090146 7 18269855193026406376
20505436 4 17894912949358226458
21033650 10 17631472110420894248
21781055 127 18200601280983604968
23559900 14 15697701701748097729
23569917 315 18413383233752403831
23569943 247 16342595941800455766
23576562 1 18116156760260879253
249057 3 18412265064928507996
27425 322 17822300119460501598
3411729 13 18269269055124867299
4058900 60 18337955567617488627
4073 2 18200018690265798408
5265222 85 18196941178557495366
5385378 56 18270679741396453531
59682541 35 14924235936479943665
59755656 215 17417809517737571117
59755656 520 18340757204981361103
6898599 12 18193280921512648124

> <PUBCHEM_SHAPE_MULTIPOLES>
553.39
20.31
3.3
1.77
9.02
6.96
0.17
-16.52
7.35
-2.24
0.44
3.18
-0.37
-2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.228

> <PUBCHEM_SHAPE_VOLUME>
309.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$