3081016
  -OEChem-03242323383D

 31 34  0     0  0  0  0  0  0999 V2000
   -2.9832    2.4102    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    2.8599    0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -3.0127    0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -2.9968   -0.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -0.7700    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.4780    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -1.9620   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.9932    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    0.4666    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.7903   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -2.0088   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.5629    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -2.4548    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.0553    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    1.3469    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.6450    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.8039   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    1.6024    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.3821   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337    2.9832   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.9620   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -3.9802   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.1085    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    2.6307    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.7452   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.5256    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    0.3517   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    3.4411    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    3.3128   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    3.8525   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    2.2626   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081016

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 -0.15
12 0.08
13 0.54
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.28
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.57
4 -0.55
7 0.12
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_CONFORMER_ID>
002F033800000001

> <PUBCHEM_MMFF94_ENERGY>
87.3917

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198601360196660200
10411042 1 17978511167391112842
10493431 412 18270411503197979233
10608611 8 18341331184336880392
10616163 171 18411704322229275358
10688039 33 18042689592964676243
10693767 8 17337576857374137383
10967382 1 18050851018015114840
1100329 8 18048592616869052490
11370993 70 18265327309474842652
12173636 292 18410853282690519452
12403259 226 18126846229664678002
12500047 106 18410289181865626212
12553582 1 17907300210222661654
12730499 353 17974571287223120157
13027679 85 17907579482023359967
13140716 1 18411981351756436546
13583140 156 17022615355990295521
138480 1 16825589186105420011
14178342 30 18336812178851652120
14223421 5 18268992162471904024
14790565 3 16535400112015983161
15196674 1 18411139108922800656
15309172 13 18267595597630872297
15442244 35 18409728431383814474
16752209 62 18339631321774378530
16945 1 18267589009272255258
17357779 13 18124861602666015143
19591789 44 18339085882734822035
20510252 161 18270966872343822666
20739085 24 17615148988934022419
20905425 154 18269842076322806646
21029758 11 18052252083834855615
21029758 27 17976268155106440811
21267235 1 18194693785385907062
21501502 16 18409448102962690858
21524375 3 18044379318275296361
22182313 1 18266195941246394951
23227448 37 18411700971706281445
2334 1 18411702122773197786
23402539 116 18127968822246872886
23557571 272 18200326531999207654
23558518 356 18261114105729472634
23559900 14 18200595792474167062
238 59 17250299849022319557
2748010 2 18339091388645440599
3091708 16 8984107865907059713
335352 9 18194683666442594326
350125 39 18410300223941291881
352729 6 18341334370801661418
474 4 17980199682491607481
5104073 3 18412544345139410362
633830 44 17698728008547537541
7097593 13 17971174955739186522
7364860 26 17763182436381028910
81228 2 18191024710287521441
8272917 22 17764870187268268117
84936 182 17767675066657320305
9709674 26 18343868788348958846

> <PUBCHEM_SHAPE_MULTIPOLES>
389
6.36
3.72
0.66
3.65
0.45
0.04
-2.51
0.48
-3.43
0.25
-0.13
-0.14
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.924

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$