69909826
  -OEChem-05032420523D

 39 41  0     1  0  0  0  0  0999 V2000
    2.3946    0.6254    0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -2.3810   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -1.9576    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    2.7527    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    0.1887    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.6231    0.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    1.6771   -0.7019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -1.1999    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    0.3522   -1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.0677    1.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.3931    0.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2308   -1.0531   -0.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6774   -0.9620   -0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7184    0.3984    0.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0532   -0.3986    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    1.5372   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.5112   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.1916   -0.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597    1.4514   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    1.1507    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -1.9359    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.0914    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.4764   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -1.0857   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    0.4177    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    1.6282   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.3947   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    2.1583   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -2.7575   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -1.8371    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.2993    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    2.1879    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.9106    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -2.9567    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -0.2754   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.3011   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    3.4628   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.1212    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    1.6751    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 20  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69909826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
35
26
22
15
12
8
23
37
11
36
24
29
31
30
19
28
40
16
3
20
27
34
2
25
41
9
21
42
5
18
39
38
10
6
17
14
4
33
32
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.99
11 0.54
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.28
17 0.05
18 0.7
19 0.04
2 -0.68
20 0.27
21 0.44
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
34 0.06
35 0.36
36 0.36
37 0.4
38 0.36
39 0.36
4 -0.68
5 0.05
6 -0.53
7 -0.57
8 -0.7
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
042ABD4200000001

> <PUBCHEM_MMFF94_ENERGY>
50.2216

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131062753403950049
10498660 4 18187358843983697893
10608611 8 18408880720365714764
10616163 171 18339364179209198654
11132069 177 18260260867209879580
11405975 8 18408886217950253722
11552529 35 18129382777294565067
12403814 3 17022902359201449845
12633257 1 18339078186021721410
128620 24 17458349649524806612
13140716 1 18335989704893052755
13224815 77 18409448106935761910
13296908 3 18335138708610067179
13583140 156 16443337676592859797
13675066 3 17240485788473268667
14289901 80 17346594171065408047
15196674 1 18408322202660287243
15219456 202 18411982481185187374
15238133 3 17274268227507854088
15375358 24 18408599270942419663
15788980 27 16949995928785005288
16945 1 18187925032827639973
1813 80 17240491333555727045
18186145 218 18259985946437587222
19050596 39 18272932683048804064
200 152 17560510733722937255
20281475 54 18411697694661935115
20645477 56 18113053831135915685
20645477 70 18413387622881237630
23402539 116 18263634095980209374
23557571 272 18263094351946117262
23559900 14 18336257964830256874
296302 2 18411422829613486709
5104073 3 18408041822778730306
633830 44 18201444644544994671
9709674 26 18340769230457552662

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
9.15
2.26
1.09
0.98
0.09
0.01
-1.65
-0.6
1.47
0
-0.8
-0.11
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.73

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$