69094653
  -OEChem-04242420573D

 40 42  0     1  0  0  0  0  0999 V2000
    0.1011    0.4360   -1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.2329    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    1.0896    0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    1.2635   -0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0110    2.4150    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.0743    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    3.7699    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.8158   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    0.8662   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.5462   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.8337    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.2711   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -0.1117    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    2.1054    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -1.7779   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -2.0653    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -1.5401   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -2.5374    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -1.2419    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    2.1623    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -2.6533   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -2.5037    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    1.4435   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    2.4464    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    2.2442    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    1.4869    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    3.8271    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    4.5643    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    3.9721   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.0369   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -0.4864    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    3.0077    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339   -2.1452   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -2.6554    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.6987   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -3.4960    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -1.1514    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118    3.1039    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -3.6329   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -3.3670    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69094653

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
24
2
39
17
37
27
38
18
34
6
30
15
28
12
20
14
35
4
23
16
7
32
36
29
11
3
33
5
31
13
21
19
22
25
10
9
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
13 0.31
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.73
20 0.16
21 -0.15
22 -0.15
26 0.37
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.44
40 0.15
6 -0.14
8 0.54
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 7 hydrophobe
6 12 13 17 19 21 22 rings
6 3 9 12 13 14 20 rings
6 6 10 11 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
041E4CFD00000001

> <PUBCHEM_MMFF94_ENERGY>
64.1331

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17832698354667814156
10616163 171 18411985775330534751
11405975 8 18341617005636151425
11552529 35 18059294387159524551
11578080 2 17968077742483049981
12107183 9 18196660592338464921
12553582 1 18265605482117197974
12633257 1 18201167555041136025
13140716 1 18341892974253700817
13167823 11 18410015450566958379
13533116 47 18337674225916658523
13583140 156 18340475776838276173
14223421 5 18338509862832305412
14289901 80 18268148832542460353
14341114 176 18343027670300856600
14420673 8 18124322605603415086
14787075 74 17618500321349491125
15375462 189 18042405734032923914
15537594 2 17968950664895444218
16110190 28 18267295448880566410
17349148 13 18131344185974307061
17492 89 18339080500909217675
17804303 29 18411422769600041245
1813 80 17385724711676503405
20281475 54 18261110742827939742
20291156 8 18335419066953322586
20442098 301 18341606049026743054
20600515 1 17986118413824302288
20681677 274 18411979182497479281
21033648 29 16557896806824254322
21065198 57 18412265034246545425
21421861 104 18337670944076257224
221490 88 18409173246451299810
22950370 63 18266183838281989838
235170 7 13695877969471852890
23559900 14 18341607131216148296
23566358 27 18335988670090718908
25222932 49 17478892040327024455
2838139 119 13468748494664692299
312423 11 18410581711887462949
314173 41 18339929208337981582
4409770 3 17611457537315494028
463206 1 18115305545325380722
5104073 3 18343306980851375585
5486654 36 18336270045987646426
6823239 73 18059310764170758702
7097593 13 18410853265526883344
9709674 26 18335986483582970315

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
9.67
3.74
1.06
0.18
1.25
0.11
-4.8
-1.26
-1.34
-0.51
-0.46
-0.2
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.683

> <PUBCHEM_SHAPE_VOLUME>
236.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$