54678385
  -OEChem-04242420583D

 40 43  0     0  0  0  0  0  0999 V2000
   -2.2859   -2.2392   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    1.7350    1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    0.9364    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.0145    0.9086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    1.6126   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.9363   -0.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.3356    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -2.0523   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.7272    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -0.1879    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    0.5951    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.4341   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.4650   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.2755    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -1.9387    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -3.3554   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -3.2303    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -3.9395   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    0.0131    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.8992    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    2.1615   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    0.9960   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536    1.4088   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    2.6711   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    2.2949   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.0992    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5762    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4677    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -3.9417   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -3.6834    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -4.9462   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    1.9366   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.8606    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    0.2314    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    2.4741   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    2.7571   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -1.7365   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    1.1206   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.3626   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    2.6932   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678385

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
3
7
23
22
20
19
24
11
13
18
6
17
16
5
9
15
14
2
12
4
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.53
10 0.01
11 0.62
12 0.05
13 0.1
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.62
23 -0.15
24 -0.15
25 -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 0.37
37 0.45
38 0.15
39 0.15
4 -0.48
40 0.15
5 -0.52
6 -0.41
7 0.12
8 0.03
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
5 5 6 13 19 22 rings
6 14 20 21 23 24 25 rings
6 4 7 8 10 11 12 rings
6 7 8 15 16 17 18 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>
18

> <PUBCHEM_CONFORMER_ID>
0342537100000001

> <PUBCHEM_MMFF94_ENERGY>
90.024

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18411985784131420325
10411042 1 17619911656151401271
107951 10 18269566094598932998
11963148 33 18264479767269554627
12035759 4 18201166464082434906
12173636 292 18049998097929770070
12293681 160 17988932210108429704
12422481 6 17974816568393629984
12592029 89 18335989722083192048
12730499 353 18411145731583081859
12788726 201 17616816969316411030
12895836 83 18191874633203644628
12895837 130 17537172711125590492
13140716 1 18199730527456023163
133893 2 18124898775380907338
13583140 156 17097187469097260419
13836976 161 18410290302872877792
14508225 48 17548697374868167390
1454969 45 18265336295553858015
14713325 29 18044382865929261403
14790565 3 18195251246196758593
15463212 79 17973718370925904880
15475509 35 11887376058823943949
15961568 22 17749109976426738549
16752209 62 18125432266465128242
167882 2 18337675217811491318
17134986 127 18409169948000870876
18785283 64 18335700477415963487
19591789 44 18124877021498393747
21756936 100 17460599362549382216
22149856 69 18343027671366162241
22907989 373 17615963743950843278
23366157 5 18191028893580568347
23419403 2 17683851727660575122
23558518 356 18051140189895513217
23559900 14 18268701710866001379
25147074 1 18269818917838534687
3298306 158 18341614844971786382
38695281 34 18410577301230337006
394222 165 18259977184999865746
397830 11 18042141907847466521
45377200 153 15553869123617682365
458136 41 18341337725466512339
46194498 28 18190458264763510149
474 4 18334013891134937280
8272917 22 18339080393444753907

> <PUBCHEM_SHAPE_MULTIPOLES>
481.94
9.76
4.17
1.12
7.73
4.15
0.05
-9.26
-1.43
-2.98
-1.39
-0.61
-0.37
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.903

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$