787437
  -OEChem-04252411063D

 36 38  0     1  0  0  0  0  0999 V2000
    2.9512    2.2578   -0.7273 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    3.1908    0.4623 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -1.2058   -0.4980 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.1728    1.1351    0.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.2228    1.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.0558   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -1.9261   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.2117   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.4890   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4993   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -1.4283   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -0.2520    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.6167   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    1.9265   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    0.9259   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.1559    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.6595   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.3412    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -0.4040    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935    1.4114   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    0.8795    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -1.7867   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -3.1082   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    0.7778    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    0.5926   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -2.4327   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.4588    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -2.4902   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -1.2049   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -2.1537    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    1.0828   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -0.8178    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    2.4097   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    0.4023    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5791    2.0432    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    1.4648    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  3  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
787437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
5
17
16
15
8
6
18
1
3
7
11
9
13
10
14
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.24
10 -0.12
11 0.41
12 0.06
13 -0.14
14 0.51
15 0.2
16 -0.15
17 -0.15
18 0.49
19 -0.15
2 -0.38
20 -0.15
21 -0.15
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
36 0.15
4 -0.9
5 -0.56
6 0.27
7 0.14
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_CONFORMER_ID>
000C03ED00000002

> <PUBCHEM_MMFF94_ENERGY>
61.9979

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16950289519943859395
10688039 33 18040998406231156381
10759866 29 18260840344472172084
11370993 144 18040155102460925099
11552529 35 18047195425674841491
12107183 9 18192710047101946771
12403260 363 18271235132175850295
12422481 6 18197775505602679112
12507557 5 18413110589253872561
12633257 1 18408606950861098027
12644460 14 18261109707856820490
12670546 177 11167949047738735739
12788726 201 18201447947887035392
12892183 10 18115593780484902379
13140716 1 18341325677687542979
13583140 156 17749094617628410039
13675066 3 18040150708361319151
14178342 30 17693916893809305224
14341114 176 18187370917447873313
14790565 3 18048600610336161124
15042514 8 17760638175924373410
15081414 286 18201167593632817300
15188451 53 16371295553728648899
15196674 1 18411416215416644055
15238133 3 18189628141842261253
15475509 8 17987262009233632516
15475509 84 18128811954993294512
1601671 61 18272654566974090644
1813 80 16153710920504866815
18785283 64 17532660237689136548
19078846 21 18271804665712703948
19784866 9 18342177747849450555
20739085 24 18408891715640124716
21267235 1 18335703794206732962
21421861 104 18262795169130540266
22182313 1 17912358728430823526
23184049 59 18411418410086864607
3459 110 18192170389225956155
3472631 163 14764348185710511163
34934 24 18341607179209589004
350125 39 18340763746622559248
3680242 22 18339089189759640889
474 4 18343869918152113231
5104073 3 18411134757773030771
602551 16 15791738532961335411
6669772 16 10738732728006515054
7064713 232 17773886298347916897
7832392 63 18198898304901752156
8509985 295 18411697690594041953

> <PUBCHEM_SHAPE_MULTIPOLES>
424.93
10.95
2.83
1.13
5.4
1.08
-0.13
0.51
-4.13
-1.95
-0.01
0.47
-0.33
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.721

> <PUBCHEM_SHAPE_VOLUME>
240.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$