11402337
  -OEChem-09042102453D

 32 34  0     1  0  0  0  0  0999 V2000
   -2.1663   -2.3553    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -2.5693    0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -3.3085   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.2403   -0.0489 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5137    0.0465    0.0201 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4601    2.4998    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    0.0003   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    2.5127   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.2608    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.9637   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -1.0042    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -0.5016    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    1.7337   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -1.1439    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    1.1368    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -2.4087    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -0.1978    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    2.0948    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    2.6442    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    3.3374   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -0.0846   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.8497    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    3.4096    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    2.5557   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    1.2793   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    1.2487    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    2.8157   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.6394    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    2.7343    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    1.5745    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    2.7339   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.5073    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11402337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.1
11 0.11
12 0.01
13 -0.15
14 0.54
15 -0.14
16 0.71
17 -0.14
18 0.14
2 -0.65
27 0.15
28 0.15
3 -0.57
32 0.5
4 -0.47
5 -0.47
6 0.37
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
5 4 5 10 11 12 rings
6 10 12 13 14 15 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00ADFC6100000001

> <PUBCHEM_MMFF94_ENERGY>
68.6033

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.761

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16825589800760964750
10608611 8 18410012143563791061
10616163 171 18409731798179030699
10967382 1 18266741285669972973
10980938 120 18337956683976714841
1100329 8 18264486174463415803
11680986 33 18336274431476140667
12173636 292 18266739280005122933
12390115 104 18126307438739669328
12553582 1 17690849955867587751
12644460 14 18263938630842216769
13140716 1 18410290337079960392
13380535 21 18409175380886547897
13380535 76 18408882932257807529
138480 1 17906453221186523943
13897977 150 18409446964522109333
14178342 30 18338782485838870560
14614273 12 18188197801805597117
14648413 74 18336830779954084259
14790565 3 18337402607827433316
15042514 8 17832708254762493274
15196674 1 18410857680747917420
15309172 13 18266187295023794529
15442244 35 18051694334997055121
15475509 35 16734405785266652793
15475509 8 16909214827820750189
16945 1 18410573950965980961
18186145 218 18129116643909146696
193761 8 18410573976830821235
19591789 44 18339083816459855202
20510252 161 18054795253992466545
20645477 70 18192144898520934357
20739085 24 17761803679144819697
21501502 16 18411130308360906759
21524375 3 18262233425572194952
2334 1 18194684993039005101
23366157 5 18041282067208589490
23402539 116 17839175564908423055
23419403 2 17462545227267518446
23463225 33 18335697196440322328
23558518 356 18118404175176152850
23559900 14 18272094907651556884
238 59 17684326656875966333
25 1 18408604729830262413
2748010 2 18265618860507795413
305870 269 18409165532342032272
3071541 12 18339365141160280709
3091708 16 9191000752391496906
335352 9 18338517413526918564
350125 39 18266184013885213913
352729 6 18049725414492755094
43471831 8 18263639726766866818
53812653 166 18412823577484217992
54173680 148 17617097349049885850
6138700 20 18267029363050946838
7364860 26 18267585715032118374
81228 2 17330549259710631064
8272917 22 18197220252674108053
9709674 26 18410859837132879351

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
5.73
3.57
0.64
1.55
1.73
0
-3.53
0.02
-0.89
-0.02
-0.08
0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.725

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$