54664211
  -OEChem-04252404323D

 70 74  0     1  0  0  0  0  0999 V2000
   -2.6091    0.3042    2.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.1787   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    1.6058    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    3.4595   -1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -2.1732   -0.1012 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.7502   -0.2164    1.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -1.6549   -0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.2793    2.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3247   -2.0709    0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4566   -0.5951    1.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0072   -1.6653    0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9304   -0.3328    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -1.1958    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2099    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -3.5277   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -1.0800   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -1.2565   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.7447    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -3.9639   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    0.6712   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -0.2938   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    1.6175   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -5.3668   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -1.2509   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049    1.7607    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    2.4781   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293    2.6202   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.3332   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642   -0.1483   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.1591   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883   -0.4311    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907    2.1838   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7633    0.5936    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148    1.9010    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3679    4.4587   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.9517    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -3.0311    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.3125    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -2.4587    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    0.6532    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.7661    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    0.5589    3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -1.0743    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -4.2353    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -3.5622   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -1.9834   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -3.2913   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -3.9755   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.3915   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -2.3835    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    0.5396    2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -6.0975   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -5.4222   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -5.6549   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -0.9468   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -2.1309   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    2.2750    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.7990    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    2.5771   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415    1.9759   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    3.3243    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    4.3474   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    3.3843   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.3881   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -1.4458    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822    0.3723    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.6481    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195    5.4119   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513    4.5707    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4302    4.2723   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 51  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664211

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.27
16 0.57
17 -0.15
18 0.62
2 -0.57
20 0.01
21 -0.15
22 -0.14
24 0.44
25 0.14
26 -0.29
28 0.14
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
4 -0.36
46 0.15
49 0.15
5 -0.81
50 0.37
51 0.4
59 0.15
6 -0.47
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.73
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 22 25 26 27 28 rings
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 29 30 31 32 33 34 rings
6 6 13 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
03421C1300000001

> <PUBCHEM_MMFF94_ENERGY>
94.6459

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17846787295092843385
10369192 42 18409449228117606943
10673678 19 18411423869022336206
10721379 63 18126853698640180094
10985338 8 18338221670505177362
11135609 201 17968095360897105953
1200032 147 18408045126099346578
12895836 83 18339922735458483998
12895837 130 18044943621797732580
13627167 48 18130793326291163729
13690498 29 17559665343121984071
13757389 114 18196654218554562039
13782708 43 11095883752523687624
13944108 23 18123748660570327460
14068700 675 10879724190920893966
14114211 68 18130794442924293523
14294032 229 18267590297863093102
14664723 55 18269560442786409413
14931854 50 17346330314487462444
15064981 113 18059310828953912468
15163728 17 18409729556037570199
15183329 4 16773800298825575267
15198563 99 17840291552627489463
15320295 40 12468630686525255627
15357212 105 18198072370144303633
15439362 3 18409450263595628126
16992727 255 18343302604522462148
16994733 274 18335700563447269545
19304144 158 18409730668729199899
19438510 23 17894912953389481960
21223535 225 18201426026163187140
21774942 28 18407758149634000740
22122407 14 17604438534351630312
22149856 69 15865214369247704697
23559900 14 17843109308898030295
24771750 20 18130788915449577727
2838139 119 18335416932755483780
392239 28 15791729719941586087
4058900 60 18341899579834690163
4098825 35 18412545401306037390
437815 12 12895077326970416818
50009960 94 9582941407619366029
508180 173 18341334499920596440
563151 74 16732978734852949592
5718773 13 9943531799398948580
6201320 82 18191327055339726580

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
19.02
5.1
2.1
3.31
2.03
1.04
-27.82
-5.82
-0.13
-3.9
-0.72
0.52
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1473.345

> <PUBCHEM_SHAPE_VOLUME>
377.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$