67136197
  -OEChem-05032420023D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.0741    2.2500   -1.6759 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -3.6454    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.5523   -0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.1395    0.5555 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3993    2.2248    0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    1.2702    0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -3.1065   -0.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    1.5762   -1.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.8437    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.2157    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.9141   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    1.6647    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.9096   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -1.4719    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -2.1207   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    1.8828   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -2.2961   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    1.1258   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.4791   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.6644   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    0.6776   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.3454    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    0.0518   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -0.9713    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -0.7726    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    0.3695   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    1.3039    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.0032    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -0.4365    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4191   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    2.4807   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.2778    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.7098    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    3.5071    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    3.6434   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -2.1235    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -1.4248    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -3.1073   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -1.5561   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -2.8130   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -1.3276   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -4.0695   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    1.3193   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -0.5250    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    0.2075   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -1.6147    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3654   -1.2599    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -3.3459    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67136197

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.18
10 0.27
12 0.37
13 0.37
14 0.27
16 0.46
17 0.3
18 0.46
19 0.05
2 -0.65
20 0.78
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
4 -0.81
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.5
5 -0.82
6 -0.57
7 -0.73
8 -0.51
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 cation
1 7 donor
3 2 3 20 anion
3 5 6 16 cation
3 6 8 18 cation
5 1 6 8 16 18 rings
6 19 21 22 23 24 25 rings
7 4 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04006AC500000005

> <PUBCHEM_MMFF94_ENERGY>
48.872

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.898

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18128256885634388968
10316853 100 18335990848045813587
11513181 2 17914622888791829911
12035758 1 18271507750982835514
12422481 6 18192414472153824488
12596602 18 16486964141935432659
12778500 126 17417264126211589739
13402501 40 18409449163360982450
13533116 47 18202566190119766625
15119646 104 18271523204707897247
15664445 248 17604160323249528044
17492 54 18042992955099677996
20645477 70 18335415790046347473
20775530 9 17760661269156896142
21197605 99 18124036994931939883
21421861 104 17915205471409402073
21521721 280 18200315558669827952
23466295 7 16834335844323635630
23559900 14 18334012770518251485
238 59 18050248597470603508
239999 70 17895191159864723960
25222932 49 17241892197358719259
4340502 62 18129658750555462728
465052 167 17968376848774549193
5282274 181 18268428112716840994
6287921 2 17559967532235209711
6443956 14 18340206284920378601
9981440 41 15045503483125218801

> <PUBCHEM_SHAPE_MULTIPOLES>
481.69
9.35
3.72
1.53
10.18
1.97
0.17
1.53
0.89
-3.36
-0.93
-0.22
-0.35
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.764

> <PUBCHEM_SHAPE_VOLUME>
276.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$