57490530
  -OEChem-04232410133D

 40 43  0     0  0  0  0  0  0999 V2000
    6.2405    1.4714   -0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.9379    0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    1.3546   -1.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -1.3842   -0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -2.4864    0.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -3.7186    0.4902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -0.2307   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.8759   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -1.4635   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    0.0514   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.2147    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    3.1840   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    2.4490    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -1.4520    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.6187   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.4584    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -2.5320    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    0.5970   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -0.1293    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -1.7501   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -3.7263    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    0.8951    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.7256   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    1.6653   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    3.0628   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -0.6153   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    0.4261    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    3.9448   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    2.7138    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -2.6694   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    4.4473    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -3.4069    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.1431    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -2.7766   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.9139    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -0.9766   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -4.6794    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    3.6491    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    3.0115   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    3.5486   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 37  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57490530

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.08
11 -0.18
12 -0.11
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 0.72
18 0.09
19 -0.15
2 0.33
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 0.42
25 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 -0.6
6 -0.62
7 -0.2
8 0.14
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 donor
3 2 3 8 cation
4 4 5 6 17 cation
5 2 3 7 8 10 rings
6 14 18 19 20 22 23 rings
6 2 8 11 12 13 16 rings
6 4 6 9 15 17 21 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>
11

> <PUBCHEM_CONFORMER_ID>
036D3C6200000001

> <PUBCHEM_MMFF94_ENERGY>
78.2461

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335134306495156508
10670039 82 18047770470746512676
10937287 8 18267024955564973609
11059048 146 18341063921280546564
11135609 187 18336533929538558997
11582403 64 15866849329593902823
12107183 9 18189037717579640554
12788726 201 18190732223078591283
13627167 48 17756452687303116444
138480 1 16969425111081347163
14251764 38 18341896281779185774
14251764 75 17984151352978246841
14468879 13 17243005757951218141
14767858 380 18268688607611514535
14787075 74 18341038646062622055
14848178 96 18337384951115853684
14931854 50 18271515434014819565
15420108 30 15683096506734274522
15463212 79 18187074066171777738
16992787 43 18339073909051589013
16994733 274 16444444829853277439
20510252 161 18337389452199849555
20531524 4 17985805224560879896
20775438 99 16690992981588587095
21049683 271 17326056646947811231
21095088 737 18341609334613388537
21304253 13 17978521059407872643
21864079 5 18339926991591381994
22182937 141 18409735032263245235
22907989 373 18271523186604504235
22956985 138 16099389900975898682
23845131 108 18045228146475679299
283562 15 18262798592046116371
4258327 124 17459200718690283509
469060 322 17896334677916838579
474 4 17978506434732142139
48014 12 17753055187699022996
5048184 11 18340489945782203120
6034566 193 18334870389361329669
6299153 45 18261662685518621202
633830 44 18126565622049945287
6371009 1 18121194524880648952
7288768 16 18114190704752706755
9980921 221 18124907710000463228
9981440 41 18410283696997483963

> <PUBCHEM_SHAPE_MULTIPOLES>
483.71
10.63
4.92
1.18
14.08
1.08
0.04
-8.28
2.69
-3.12
-1.09
-1.36
-0.71
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.129

> <PUBCHEM_SHAPE_VOLUME>
256

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$