1909760
  -OEChem-04262412053D

 34 36  0     0  0  0  0  0  0999 V2000
    0.6527    0.9518    0.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -2.8765   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.8206   -0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -3.3810   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.8984   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -3.0603   -0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -0.0714   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -1.1528    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.2474    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -2.3040   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    1.2214   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -0.5834    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -2.6237   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    1.5130   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.6163   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    2.0172   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    0.2126    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.7791    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    2.3632   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.5625    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    1.5606   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    2.8134    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.6377   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -1.5499    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -1.2785   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -4.0677   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812    3.0232   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -0.1834    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598    1.7539   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    2.9267    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    3.0710   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.2770    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    1.4038   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    3.7551    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1909760

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.1
16 -0.15
17 -0.15
18 -0.05
19 0.14
2 -0.57
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
3 -0.28
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001D240000000001

> <PUBCHEM_MMFF94_ENERGY>
77.1267

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335992995149341940
10411042 1 17474670550972892375
10493431 412 18338800133991669953
10498660 4 18266174113790106164
10608611 8 18191023409302697141
10670039 82 18118412975844010276
10871710 139 17978513362050238591
10967382 1 18410573950791719274
1100329 8 18338794507864405602
11370993 70 18410569612943653424
12107183 9 18264470915578711312
12173636 292 18267018551747422084
12390115 104 18125457529294133632
12403259 226 17756424863913401031
12403259 327 16081093696460498552
12730499 353 18410865339070089473
12788726 201 17687187903868951358
13140716 1 18409160030890041458
13583140 156 16806423873572853233
138480 1 17978509732919060514
13878862 14 18118948206158111589
13955234 65 18338237033824975259
13965767 371 18187910799348816608
14123255 52 18411418440220395617
14178342 30 18264199391191534898
14251764 75 18339937007487804305
14468879 13 18260837028799150241
14790565 3 18193848269386291405
14848178 96 18412826867556027169
15342168 16 18408604751743033485
17134986 127 18410859862965564534
17980427 23 17984386743203426770
1798214 55 18411418440342033208
18186145 218 18129956675251174320
18681886 176 18053936256317777675
18785283 64 18263928743616341955
19427546 62 18337954472875509923
20510252 161 18054513783505544650
21860390 5 17912926080335242278
23227448 37 18268710678731341613
23366157 5 18187362104223175714
23558518 356 18189051052556470674
23559900 14 18267019453701415323
283562 15 18050841423138017923
335352 9 18339360765190142558
350125 39 18337112246293569268
469060 322 17904218262166583915
474 4 18410573950955548553
49207404 50 18260840297190010889
495365 180 18341321193884286369
5048184 11 18410857706470352428
5104073 3 18262524685175483753
5939293 188 18050281475371855306
633830 44 18200875076442726149
7064713 232 18335978791534361652
7364860 26 18267864991265401654
7808743 9 18048600614636376940
84936 182 18272650104218422272
9709674 26 18335707087819141995
9981440 41 18337665446708211146
9999458 23 18190463753357538239

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
9.13
3.98
0.81
6.09
1.87
0.01
-8.51
0.46
-2.24
-0.23
-0.39
-0.34
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.423

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$