9904236
  -OEChem-03252322413D

 38 41  0     0  0  0  0  0  0999 V2000
    1.9852   -3.3146    0.2428 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -1.2422   -1.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.1378   -0.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -0.0082    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.2005    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    1.3141    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -0.1168    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.1363   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    1.2673   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.1602    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -1.4074    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.3749   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.3388   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.7174   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -0.9229   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.1459    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -2.5133    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    2.5720   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.6082    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    3.3319    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    3.5450    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -2.1754    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -1.2170    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    1.5252    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    2.1822   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -1.2946   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -1.9489   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    2.1961   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    1.2152   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    0.1392   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    0.0842   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.7413   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.9923    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.5091    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    2.7546   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -4.5557    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    4.0839    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    4.4665    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9904236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.03
11 -0.05
12 -0.14
13 0.2
14 -0.05
15 0.59
16 -0.15
17 -0.15
18 -0.15
19 -0.11
2 -0.57
20 -0.15
21 -0.15
3 -0.9
30 0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.28
5 0.14
6 0.14
7 0.02
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_CONFORMER_ID>
0097206C00000001

> <PUBCHEM_MMFF94_ENERGY>
66.4441

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17757873221412062541
10764073 3 16237516667368483953
11578080 2 17759214333672334256
12035758 1 16896238915903198627
12035759 4 17686634437082448790
12293681 160 18265064548145043430
12553582 1 18125163732050703059
12716301 132 17332797752653044040
12730499 353 18263925600554901467
12788726 201 17551517643341116845
13004483 165 17616511979283056467
13140716 1 18410017653996217849
13149001 5 18267040503436476990
13464514 151 18341337798091027253
14081887 123 17618197543582938626
14617773 55 17617386082410420530
14787075 74 18413389839442636364
15852999 172 17980194515265908224
16945 1 18189059711294253133
18981168 100 17532626011257759109
19930374 2 16901029483548268138
20567600 347 17909243008751172055
20600515 1 17629458814641312275
21524375 3 18052810639751545705
22112679 90 17765441945682051265
22182313 1 17404038400929593526
22907989 373 16894548961877305677
23388829 49 17613725812459858186
23419403 2 16472958738666808540
23526113 38 18198924667252778886
23557571 272 17766261094925370722
238 59 18198336458549197791
2748010 2 17116651380208467884
2803657 2 17979088088746001920
34934 24 18197499510856453990
352729 6 17692250063650866521
4409770 3 17186150410715168788
5262128 65 17916324795393851343
5845 1 15171330665799360181
6442390 28 18048042058449622467
6992083 37 16316121647202150402
70251023 43 18272368690036106271
7364860 26 18339629088670706147
7471813 234 18051674573767974455
81228 2 17035844435240907307
84936 182 18411133666919954085

> <PUBCHEM_SHAPE_MULTIPOLES>
425.17
4.93
4.66
1.38
5.31
0.29
-0.06
-0.17
-2.61
-3.63
2.05
-0.33
-0.09
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.705

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$