28445139
  -OEChem-04162400233D

 34 36  0     0  0  0  0  0  0999 V2000
    4.5819    1.2289   -1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    0.9200    0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.4111    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    0.8754    0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.7166   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -1.4053   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    0.2805    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.7867    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.0551   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -2.0457   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -0.0577   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.6260    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.9410    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -1.3918   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -2.3833   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    0.5172   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -0.3664    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    0.3628    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    2.5871    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    2.1629    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -1.9021   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -2.1838    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.5485    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -2.8517   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    0.0620   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    1.9747    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.5041    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -1.6824   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -3.4177   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -0.4938    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    3.6320    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    2.8693    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    1.2298   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    0.7096    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28445139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
14
23
26
10
5
8
15
18
17
6
9
25
4
24
20
3
13
19
11
2
21
16
12
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.16
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
4 -0.62
5 0.1
6 0.51
8 -0.14
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
30

> <PUBCHEM_CONFORMER_ID>
01B209D300000001

> <PUBCHEM_MMFF94_ENERGY>
69.8981

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18200009799689296994
10411042 1 17908418405576074983
10498660 4 18201723924972914416
10670039 82 18409739443500393052
10912923 1 17967529103618633714
10937287 8 17624424069531523361
11056379 131 18341337794165552775
11405975 8 18339642213970106202
12107183 9 17831005837258635002
12173636 292 18270113505597741991
12236239 1 18186798093660206474
12390115 104 17916318147560320425
12403814 3 17749387036413847565
12596602 18 17458067071058044953
12616971 3 17676204671828983350
12788726 201 17827086404507564498
13675066 3 13045944624769245714
14341114 328 18186518800247190464
14739800 52 18194390320567103016
15806764 133 17561088050415654800
16988056 13 15670404809365707685
19050596 39 18113615685878029106
19377110 9 18186525427345013219
20511986 3 18114164337779911272
20645477 56 18343865494182655251
20715895 44 17684639936101938061
21033648 29 17203316819503065282
21033650 10 18267328494173617140
21065198 48 18261103063447838490
23402539 116 18410847793659336278
235170 7 16845578595145425300
23557571 272 18131356327319149798
23559900 14 18057324977045660982
23596394 208 17131844127233967238
245318 6 17099199820390226652
2916195 48 18058721533370169856
3268164 11 18059846286119824231
341906 21 18413105056940232856
3472631 163 18411983546263490485
34797466 226 17632302323361921340
3545911 37 18343023259316656950
38570 142 17314540148000250644
4214541 1 18412260614629765130
441001 317 18342174474962993160
474 4 17749111088711835130
5104073 3 18336266747405518179
5281201 14 16559039289784462592
542803 24 18040718077957381150
573450 72 18335129895363621250
633830 44 18040159500428827914
7064713 232 18337673001366046517
7808743 9 18412542093801385440
9981440 41 18408044004986892811

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
12.61
2.33
1.05
8.8
0.3
-0.09
4.5
0.28
-3.54
-0.03
1.64
0.11
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.773

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$