65034
  -OEChem-05082405363D

 46 48  0     1  0  0  0  0  0999 V2000
   -0.2980   -1.5814   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.1890    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.8467   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -1.3060    2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    0.3001   -0.8276 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.7534    0.5954    0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4001   -1.1654   -0.8102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2619    0.1790    0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6166   -0.2909    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -1.4636    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -1.7523   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -1.3058    0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4888    0.9987   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    1.0865   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -1.2837    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    3.1424   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.9186    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    4.2990    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -0.0291    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -1.4794   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.3143    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -1.1359   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.2390   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    1.6573    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -1.5399   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    0.3295    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.6293    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.2520    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -1.4843    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.4261    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -1.4703   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -2.8487   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -1.9179    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.7404   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    0.7769   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    2.0815   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    3.5068   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.6650   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    5.0487    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    3.9467    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    4.7744    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    0.4123    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -2.1893   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069    1.0138    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -1.5686   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111    0.0283   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65034

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
12 0.28
13 0.27
14 0.66
15 0.63
16 0.28
17 0.09
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.81
6 0.27
7 0.27
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 cation
6 17 19 20 21 22 23 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000FE0A00000004

> <PUBCHEM_MMFF94_ENERGY>
60.219

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18264489481914917289
11370993 70 16845287241844329623
11578080 2 17344605081357932762
11646440 116 18410579457847537833
116883 192 18340492153674513324
12293681 4 18334301959335028859
12422481 6 17766030232349497329
12553582 1 18411144657561799641
12788726 201 18337115579209673280
13134695 92 18338227275601217181
13140716 1 18335135453563245738
13675066 3 15502373439177075578
14081887 123 18198894825625327801
14178342 30 17975681802355830090
15210252 30 18113620100962478828
15848700 24 18413384349894163628
1601671 61 18412547647457609324
16752209 62 18041551434556182088
16945 1 18411426133034434498
17349148 13 18187082815115364570
17357779 13 18337097995745036309
18186145 218 17313105263044596226
20600515 1 18040716991240835126
21285901 2 18200882768523152263
21641784 216 18115604676764686020
221357 26 18335973234494988293
229495 10 17273957087228679734
23402539 116 18341323427230512787
23419403 2 17900783254681607292
23558518 356 18047756987925791376
23559900 14 15985107409729801626
25147074 1 18042694906012957052
296302 2 18114467854676510646
3286 77 17131834240261559866
34797466 226 16271927172338982683
34934 24 18263925608817561006
350125 39 18338519630378668468
532947 4 17910116051138840888
6438718 38 18128831741796570969
7164475 11 18337953364367707452
7226269 152 18114451319152531176
81228 2 18262808354195037040

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
8.7
3.02
1.4
2.47
4.5
-0.14
-2.58
1.55
0.82
-0.09
-0.03
-0.32
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.339

> <PUBCHEM_SHAPE_VOLUME>
247.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$