61510710
  -OEChem-04162418073D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.2643   -1.3906    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    2.2173    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.3205   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    1.3346   -1.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.5449   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -0.2451   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -2.5996   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.6346   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    0.0825   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    1.8421    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -3.9088   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    0.5101    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.0928    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    1.2901   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    2.1700    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -0.7115    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.1897   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    0.6478   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -1.2536    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -0.5739   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.1040    2.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.3937   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -1.9311   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -2.7903    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -2.2463    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.5927   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -0.5710   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    2.5748    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -3.7628   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -4.3230   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -4.6457   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    1.5450    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    3.1092    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    2.1415   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.2053    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -1.0068   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.9425   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    2.2209   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.0456    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -1.3750    3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.7023    3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61510710

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
12 0.09
13 0.54
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.1
19 -0.15
2 -0.57
20 -0.15
21 0.28
26 0.15
27 0.37
28 0.15
3 -0.55
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.4
38 0.4
4 -0.9
5 0.14
6 -0.14
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 12 16 17 18 19 20 rings
6 6 8 9 10 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
03AA943600000001

> <PUBCHEM_MMFF94_ENERGY>
82.5338

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411989052844015388
10764073 3 16750207850406376289
11370993 70 18409727400064064870
12236239 1 14996274851572654261
12553582 1 17548998662739997878
12788726 201 16845021091732476345
13911987 19 18197228150924020604
14251757 17 18335135341840847917
14844126 61 16464750335211760674
15183329 4 17417800696803634469
15375358 24 18334858350456546848
15635459 17 18411147934790735946
16988056 13 14650571559491599589
17134984 74 17985520451571720319
17138139 8 16914222321791282831
18186145 218 18187083914943555413
18222031 100 12895059739728530197
19930381 70 18341051800846121951
200 152 17632580461006618073
20279233 1 18336271218682464456
20600515 1 16950281844921814332
20645477 70 18131070411451711710
21285901 2 18041552542906054685
22182313 1 18041293097069766819
22393880 68 18342177777940933662
23402539 116 17821998839550871397
23557571 272 17895198822212551941
23558518 356 18264785254484666473
23559900 14 18408038494622407588
238 59 18342461426350391606
2871803 45 18272092677972524172
33824 294 18342176682998280454
3472631 163 16877663495373780364
495365 180 18342442756006002848
5262128 65 17983023253757627438
5283173 99 18334850589562134125
59682541 52 18127666281304505837
6438718 38 12543179773289484814
81228 2 18115320976720725365
9709674 26 18335708238453405390

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
9.12
3
1.49
2.25
2.66
0.9
-2.81
-3.05
-2.61
-0.33
1.25
0.43
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.443

> <PUBCHEM_SHAPE_VOLUME>
230

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$