46232175
  -OEChem-05052420423D

 32 35  0     0  0  0  0  0  0999 V2000
   -0.9499    0.9646   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -2.6711   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -1.1625   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.2885   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.2499    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.0263   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    0.9048   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.5529   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    2.1963   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.1384   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.3746    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -0.2140    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -1.4280    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    1.1379    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -1.2473    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -0.0304    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.0093    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    1.2467    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    1.3698    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130   -1.0032   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    0.2282    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    3.0611   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    3.1748   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.3900    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -2.3537    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    2.1166   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -2.1361    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    0.1131    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    2.1471    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    2.3533    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -1.9240   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    0.3003    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46232175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 -0.15
11 -0.15
12 0.05
13 -0.14
14 -0.15
15 -0.15
16 0.34
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
4 0.09
7 0.08
8 0.47
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02C1726F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.879

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395618833663070
10906281 52 18338256898159300080
10967382 1 18410573981595144006
11471102 20 18410572881371281860
11578080 2 13769936773662218548
12011746 2 18412552007297768726
12107183 9 17691408508096005209
12236239 1 17918274251201063881
12403259 415 18335410279487502773
12788726 201 17917445223877122280
12838862 33 18338780287686124016
13140716 1 18337950207123678754
13402501 40 18407759226879001029
13533116 47 17489591130552596086
13862211 1 18410289194745207890
14251764 18 18334571361348346784
14341114 176 18408891741425687713
14790565 3 18410298003617792884
15099037 51 18410575093448250886
15196674 1 18410573993741392225
15788980 27 18260551125742727297
1601671 61 18410855421499855880
17349148 13 17917715707683667233
1813 80 17095521803328087980
18681886 176 18343294907339493016
19591789 44 18410008827600683518
19784866 9 18411698755634986443
200 152 18130786763664725377
20028762 73 18201995555690079831
20645477 70 18412265004376654478
21033648 29 17603850222536919549
21267235 1 18411427201900931918
21279426 13 18265895752680418644
21421861 104 17752764628137714234
21452121 103 18270952548939477808
21682296 61 18199477571141201038
21709351 56 18409722976606329597
221357 26 18411132537575767965
23402539 116 18273490182593755461
23557571 272 13686308958492885939
23558518 356 17755861171020619986
23559900 14 18340764926757695840
3004659 81 18261114054790920430
335352 9 18410575067514956110
34797466 226 16343705469006933568
34934 24 18339919428961036616
350125 39 18410012134894871629
351380 180 18410574002347151089
3545911 37 18409730652008247073
3680242 22 18263361408796931906
38695281 34 18202001014899234191
4073 2 17968383449706896563
4214541 1 18410573981479229377
4463277 17 18410293614556543420
465052 167 18333734615413902498
495365 180 17346026883706571736
5104073 3 18410575097869891033
59755656 215 18334009454892701973
6138700 20 18337675209511947378
9709674 26 18263367061031791843
9981440 41 17330266685297042552
9999458 23 17967813877351468494

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
12.44
2.18
0.6
7.48
0.05
0
-0.48
0.05
-0.85
-0.01
-0.02
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.037

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$