39468
  -OEChem-04262415103D

 46 47  0     1  0  0  0  0  0999 V2000
    0.2566    1.4509    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    3.0190    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -1.5767   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.1559   -0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -1.4128   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.1884    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.0105    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.7959    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -2.2994    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.1312   -0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8165   -2.6591    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.1164   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -2.3671   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.1315    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.0199    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.2804    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    2.0063   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.4544   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.0124   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.4044   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    2.2705   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -1.5406   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -0.9175    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.4325    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.0438    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.1830    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.9741    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.3308   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.5805   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.4027    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -3.0888   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.9475   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -3.3268   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -2.5753   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -0.6542    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.5133   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -2.0724    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -2.1082    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -3.0380    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -1.4796    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.3821   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    3.0094   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    0.9326   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    3.3972   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    3.1469   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    3.8745    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  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 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39468

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
23
52
18
58
11
49
44
14
3
24
43
53
38
32
22
41
57
31
40
25
19
13
54
28
34
48
45
29
30
16
36
17
42
12
39
37
50
15
4
56
33
51
8
46
20
9
59
21
26
6
10
35
7
2
5
27
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.28
11 0.06
12 0.09
16 0.08
17 0.28
18 0.42
19 -0.15
2 -0.68
20 -0.15
21 -0.15
28 0.36
3 -0.57
4 -0.9
43 0.15
44 0.15
45 0.15
46 0.4
5 0.27
6 0.14
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00009A2C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1099

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265055923518319300
10693767 8 18055332881673877015
10764073 3 17540019067413596993
11458722 379 18262237716239287875
12422481 6 18198650807759850499
12553582 1 18195827192900370712
12596599 1 18127982910171867050
12633257 1 18269565956853874320
13140716 1 18410865377640184841
13533116 47 18271809089961353689
14251757 17 18410571760395471362
14790565 3 17546447778325485281
14866123 147 17407688311314121312
14931854 50 18260548892318139958
15196674 1 18409729552042880204
15352361 1 18411700955054043102
15536298 74 18411415145906496817
15635459 17 18341338876533825134
17492 89 18411699915134329135
19591789 44 17903917756110545665
20403669 9 18411704287442464094
20645477 70 18341331205474106894
21285901 2 17970614402218617629
221490 88 18410860992505091960
23557571 272 18342170043021337994
23559900 14 18339353158434172736
314173 41 18339084783397306516
335352 9 18337670815638850845
350125 39 18263645078982069073
4280585 95 18263933125453655510
463206 1 18053943128223188303
5104073 3 18413108376702306417
5309563 4 17543641184622055243
6433294 58 18340769359438180222
6823239 73 18341890775984364906
9709674 26 18337672022123584632

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
9.46
3.68
0.96
4.44
0.54
-0.07
-4.28
-1.58
-0.24
0.26
0.57
-0.28
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.015

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$