11128
  -OEChem-04242414223D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.0792    0.6200   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.1030   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.8730   -0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    0.6436    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -2.9922   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    2.8073   -0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    2.2153   -0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -1.2306    0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3207    0.2801    0.0077 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7317   -1.6380   -0.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1343    1.0365    0.6099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3656   -0.7586    0.2047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2635    2.5429    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.3250    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.5791    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.7421   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.0957   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -1.5735    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    0.5317   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.5960   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.8513    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.9726    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    2.9561    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    3.0588    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832   -1.5840   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.4137    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -3.0527    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -1.6485    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.0573    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -0.2149    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -1.8057   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.6080   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197   -0.1619   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    2.6761   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
3
4
7
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.48
17 0.36
2 -0.56
25 0.4
26 0.4
27 0.4
3 -0.68
34 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00002B7800000001

> <PUBCHEM_MMFF94_ENERGY>
57.697

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.043

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338792317214260877
10967382 1 18339639061257758724
11471102 20 18412539899500195951
11471102 22 18263094343266414779
12696612 119 18411427197743030209
13140716 1 17978507868976730794
13294875 104 16813447386890784597
13380535 76 18197209467726137762
14250199 8 18411417358231457093
14251717 144 18341044207322538247
14648413 74 18335421249023711793
15309172 13 18339928228636993307
15775835 57 18059575840518792113
16945 1 18337677519676455186
17844478 74 18261688020855525203
17990270 104 18409727335444123217
18186145 218 18059864947647437754
193761 8 17907295808039354306
200 152 17917700310864169207
20559304 39 18410293657010480604
20645477 70 18336258055077233215
21501502 16 18338231549267580873
21524375 3 18127971021396338906
2334 1 18411419479818603202
23526114 1 18340765931853811518
2748010 2 18339638932682975054
3071541 158 18408890620365532956
5084963 1 18131346453447812251
63268167 104 18273215291759860986
7364860 26 18342456001685325408
7832392 63 18197213642545255625
81228 2 17690288109984239576
8809292 202 18046913679671351666

> <PUBCHEM_SHAPE_MULTIPOLES>
309.66
5.36
2.85
0.93
1.89
0.6
-0.21
-0.55
0
-1.45
0.52
0.36
0.05
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.664

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$