58404643
  -OEChem-05072402533D

 43 46  0     0  0  0  0  0  0999 V2000
   -0.5295    1.4410    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.0976    1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.8069   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -2.9843   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    1.3866   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.4457   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -1.7908   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    0.5486    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -0.0657    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -0.8383   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -1.3734   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.9298    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -2.7769   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.3109    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7060    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.3834   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.1192    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    0.2032   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295    0.3353    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.3401    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    0.6366   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360    0.6949    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    0.9913   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.4046   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    1.0206    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462    0.9496    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -2.1338   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    1.9656    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -3.6012   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.0544    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -0.4779   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -0.0270    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    0.5346   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    0.0892    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.6188   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    0.7178    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227    1.2449   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    2.9435   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.9421   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    3.1414   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    1.2969    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    1.3095   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6268    1.8253   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 26  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  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 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58404643

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 0.05
11 -0.11
12 -0.15
13 0.08
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 -0.15
26 0.54
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.37
43 0.37
5 -0.8
6 -0.2
7 0.14
8 0.05
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
037B2F2300000001

> <PUBCHEM_MMFF94_ENERGY>
87.068

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676492748159995369
10006869 2 18268421352643831114
10906281 52 18262814998614679009
11646440 116 18059586827050462697
12011746 2 18202285809790147064
12035758 1 17895490163261716305
12236239 1 17560798802128503503
12788726 201 18272370824070285288
12838862 33 18339907273349566329
13140716 1 18194119853205800314
13533116 47 18131351861513732046
13583140 156 16516228717555907134
13631057 29 18129089191275328455
14251764 18 18040997367027729923
14341114 176 16081085983136344278
14790565 3 18410583902490206068
14840074 17 18411983550626730509
15081414 286 18340212890664281285
15183329 4 16128662933533496022
1601671 61 18408886243508917580
17980427 23 17531251707417234807
18681886 176 16056868152986953665
20505436 4 17632297835949532319
20554085 129 17774988091014978562
21033648 29 18200586025048500250
21150785 3 13254793560267972152
21298829 104 18271529698213294913
22224240 67 18409446999161383627
23198884 109 16128660743142249497
23402539 116 18342451591006892990
23559900 14 14117503364432851947
23569943 247 17416143693661945934
2838139 119 18261663844168325861
293599 30 18412545422554013862
335352 9 18412262865799276988
3411729 13 18187926131991842530
34934 24 18409726266071645706
350125 39 18409729582245541860
4093350 32 17417820486851943230
5385378 56 18410576141521082706
5486654 2 18342177773714303660
5758199 1 18272091587187740683
58260988 393 16226044444775053949
59682541 52 16415207741443566054
59755656 215 18343309137526474398
7226269 152 18273216425974261464

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
16.95
2.15
1.18
2.41
1.19
-0.1
-10.07
-1.57
-0.56
0.4
-0.07
-0.22
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.405

> <PUBCHEM_SHAPE_VOLUME>
270.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$