104556
  -OEChem-10091910273D

 36 36  0     0  0  0  0  0  0999 V2000
   -4.9816    0.6298    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    3.9801    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -4.6219    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -0.1447   -0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    1.2810   -0.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -1.1296   -0.2351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.1307    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -1.2694    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.1502    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -0.2893    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.5531    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -2.2520    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.8191   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.7267   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -3.5636   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    1.9719   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    1.2098    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -1.3508    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -2.1678   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    0.1999   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.1636    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.2931    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -1.2519   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    2.6351    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    3.3888   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834   -2.3058    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -2.1242   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    0.8023   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    1.8140    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    2.7113   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.9807    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -3.5687   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -3.8140    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    1.3386   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    4.0749   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -4.4589   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104556

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
13
14
16
28
18
25
23
17
29
6
24
21
12
15
20
2
30
26
11
3
10
22
9
27
19
7
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.27
11 0.27
12 0.27
13 0.28
14 0.28
15 0.28
2 -0.68
3 -0.68
34 0.4
35 0.4
36 0.4
4 -0.81
5 -0.81
6 -0.81
7 0.54
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
1 6 cation
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001986C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.731

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410292553224796405
10411042 1 17906171755047895051
11357001 24 17254836897833417376
11833330 49 17471288453294530442
12500047 106 17907858758083037648
12532896 13 18124599944415239436
13955234 65 18410580569974613411
14178000 15 18196087738195622689
14178000 22 18050559948082043024
14508225 48 17618491095664391430
14817 1 16829821219002916135
15042514 8 17256249774480828154
15906896 17 17623285387405498302
17539 30 17186708421303069775
19021347 4 18050287273392510448
20524608 308 17690565607847906388
20645477 70 18335692820417423335
20671657 1 18411987940346921245
20671657 53 18052538773033466015
20711985 344 17182774368736031243
20871998 22 18123183498624105795
212916 134 17983841548196577320
21426921 1 17257373475697101260
21499 59 18265888245547466749
21524375 3 17899968623744285569
2255824 54 18413387618559682111
23402539 116 16972221177798816573
23419403 2 17388786778861894068
23526113 38 18042976371861975179
23530152 11 18194120939278670518
2748010 2 18119545463607880222
3071541 12 18411423886339251137
3071541 250 18193564354635710415
3091708 16 9185653840219734210
458136 41 18338247054168409609
54173680 148 17041479986330811718
58779409 8 17977111484872465364
6025842 7 18411131455528417447
68521 5 17474671646120513494
7364860 26 18410856538286428325
77188 2 18050567339614673374
81228 2 17473825022140219744
81539 233 18334572494819247549

> <PUBCHEM_SHAPE_MULTIPOLES>
276.14
5.42
5.39
0.64
8.15
3.2
0
-3.18
-0.11
-8.13
-0.11
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.735

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$