53518650
  -OEChem-04262420463D

 37 39  0     1  0  0  0  0  0999 V2000
    1.7660    2.3943   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    1.7472    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.5271   -0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    0.8861    0.8835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3948    1.7035    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    2.5785   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.8990   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -0.4869    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    1.6050   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.4062    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -1.5705    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.6661   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    0.0119    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -2.8333    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.9288   -1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -1.5108    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -3.0124   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.2010    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.4948   -1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    0.7694    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.3527    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    1.0982    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    3.4769   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    2.0098   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    3.0704   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    3.7752    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.4428    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.1571   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.5419    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -3.6769    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -2.0682   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -2.3454   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -3.9955   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -1.7825    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.2668   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.2738   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -1.4708   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53518650

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.24
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.3
17 -0.15
18 -0.15
19 0.26
2 -0.66
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.44
7 0.3
8 -0.14
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0330A13A00000001

> <PUBCHEM_MMFF94_ENERGY>
45.6693

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18336827481129004993
12553582 1 18050569843760344859
12592029 89 17905884782718663657
13538477 17 18041853817518085520
14817 1 12733462715696352339
15309172 13 18051700944862163473
15375462 175 17906754513179229136
15852999 172 17630591332918547934
15881359 60 18059855043574016735
16752209 62 18337387145896733387
16945 1 18189627042167401977
20645476 183 17751946638884100364
20645477 70 16901020683435423495
20691752 17 15732933000434002953
21731516 1 18267870656053146914
2255824 54 16971389427559624991
23419403 2 16899259029114629976
23559900 14 18056479444905483838
23728640 28 18193823852191402058
257057 1 18123725785331480595
3060560 45 17978210674425504333
34934 24 18051990395872503193
465052 167 17897755096874831681
5845 1 10330970031782607707
81228 2 18341880918565045419
8272917 22 17186452776824699067
90525 40 17900832547757220240

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
4.24
3.67
1.6
2.31
0.38
0.19
0.31
-0.34
-2.96
0.62
0.58
0.49
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.583

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$