57336563
  -OEChem-04262400213D

 55 57  0     0  0  0  0  0  0999 V2000
    1.9653   -0.6151    0.4467 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -0.3980    1.6868 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.0995   -0.3888 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.5524   -1.8135 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    2.0239    0.5950 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    1.8226    1.5267 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932   -1.0961   -1.8288 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    0.9172   -1.1278 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    3.4277   -0.6436 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    1.8278   -1.8908 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -0.1818    0.0762 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    0.1793    1.4545 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.0149   -2.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.5186    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921   -4.1272    0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    1.8988    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867   -2.7778    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864   -0.1447    0.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.5173    1.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    0.9490    1.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.0643    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.7553   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.4520    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067   -0.3909   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.0718   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.6216    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.5980   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -2.0659    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    1.6123    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.9512   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    1.9920    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    1.0495    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    0.6698   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    1.7107    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    0.7603    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -0.3070   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3644   -0.9648   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748   -2.0921   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6355   -0.6610    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -2.9156   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7172   -1.4846    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5277   -2.6117   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    2.3926    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188    0.6295   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    2.5071    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120   -2.4000   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    0.1639   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    2.0128    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -1.1188   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -4.5371   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104   -2.3773   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8252    0.2072    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1099   -3.7936   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7073   -1.2486    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3700   -3.2528   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 43  1  0  0  0  0
 17 28  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 44  1  0  0  0  0
 31 34  2  0  0  0  0
 31 45  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 36  2  0  0  0  0
 36 49  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 51  1  0  0  0  0
 39 41  2  0  0  0  0
 39 52  1  0  0  0  0
 40 42  2  0  0  0  0
 40 53  1  0  0  0  0
 41 42  1  0  0  0  0
 41 54  1  0  0  0  0
 42 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57336563

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.57
14 -0.57
15 -0.44
16 -0.55
17 -0.39
18 0.59
19 -0.23
2 -0.34
20 -0.42
21 0.68
22 0.68
23 0.68
24 0.68
25 0.74
26 0.74
27 0.57
28 0.57
29 0.12
3 -0.34
30 -0.15
31 -0.15
32 0.05
33 -0.15
34 -0.15
35 0.17
36 -0.3
37 -0.02
38 -0.15
39 -0.15
4 -0.34
40 -0.15
41 -0.15
42 -0.15
43 0.37
44 0.15
45 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.34
50 0.4
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 acceptor
1 14 acceptor
1 16 donor
1 17 donor
5 18 19 20 35 36 rings
6 29 30 31 32 33 34 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
6

> <PUBCHEM_CONFORMER_ID>
036AE2F300000001

> <PUBCHEM_MMFF94_ENERGY>
81.3731

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15985106336562802101
10100884 174 18413387661963575131
10533779 47 15913341160524394007
10625338 86 12823304481761339699
11386260 185 16153713167157937045
11411753 3 14636017737040609717
11456790 92 14764353704211021699
11607047 74 18199753725197250988
12013929 112 11891327608786741288
12522641 33 17678188290239560940
12539765 74 7853582318269339409
12592606 108 18408602565889067971
13560911 43 17346882260376710489
13692114 37 18341894134037795743
13811026 1 18341334478946243659
13944108 23 8862932893372310706
14068700 675 18409170974071585849
14400156 188 18343863304187294874
14617042 71 10303812094956926979
150020 25 14851608791344568537
15064981 194 8357956902327689549
15183329 4 13045938006936754029
15198563 99 15936681594002103021
15276724 80 9799425403849011635
15320294 125 18202560709741783751
15347590 135 15698008431707683579
15392192 104 17704356576452993324
16994733 274 9079121047210308093
1754908 1 15841555193704468623
19841028 212 18341048601401025963
20105231 36 17703800201904780254
2026 5 18408321069575378979
21033648 29 13973383748562075900
21095123 293 9583524218292737339
212700 22 18131350830948655887
21792934 111 16486982770021478929
21895431 317 18261104150206998675
21987483 16 18129094710033185297
22002106 203 18261664892578560042
22149856 69 15912790344581414505
23576562 1 13696448745910442467
25025965 108 17845643890044488639
3178227 256 15554447409727951201
3383291 50 18201440311936537807
3525247 18 8643902450020525334
3711267 37 8574430967760354863
3986486 107 14996276990524455471
406291 66 18411980256935590083
4169191 19 9007066747670921227
42767 46 18408036308600501771
439807 62 18335421287678261543
44389302 135 18201438026053983259
4516262 110 17460890736824837804
4616759 239 16487266491651363435
504579 68 15285356237350981509
57303763 39 17845652685060551662
59682541 35 16128658557494454211
6081469 158 17240480312875536031
6201320 221 16444171033376674538
9831232 110 18201166455835340389
9962374 69 18335982051593549421
9980921 221 15357964622400563143

> <PUBCHEM_SHAPE_MULTIPOLES>
734.54
33.56
3.3
1.47
62.94
1.81
-0.2
33.62
1.94
-2.37
0.2
-1.41
-0.19
-3.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1622.097

> <PUBCHEM_SHAPE_VOLUME>
389.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$