41072701
  -OEChem-04252403563D

 62 65  0     1  0  0  0  0  0999 V2000
   -5.2962   -0.2315    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    2.4085    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -2.2425   -0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -2.8836   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    2.4183    0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    1.7261   -1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.3345   -0.1673 N   0  3  1  0  0  0  0  0  0  0  0  0
   -2.2312   -1.2921   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -1.3174    0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5827   -2.5643    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -2.5275    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -2.5936    1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.1908   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.6790   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.3450   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    0.6695   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -1.5727   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.0732    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -1.1519   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    1.8333   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    0.2029    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    2.8575    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.0391   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    0.6516    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -0.1292   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    1.9732   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    4.2895    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -1.5922    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -0.2533    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2543    1.1516    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    2.5970    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    3.0878    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.5176    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -2.1541   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -0.3783   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -0.4091    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -2.5125    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -3.4417    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -3.4550    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -2.4815    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.7490    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -3.5075    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -0.5075   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -2.1599   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -3.0894   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    1.6915    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490   -0.1176   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -0.9892    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -3.4597   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    4.4385    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    4.8540    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    4.7134   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -2.2920    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    0.0840    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    1.1642    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778    2.0197   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2882    1.2612   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.3379   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    1.6503   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    2.3644    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    4.0288    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    3.2430    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 49  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
41072701

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.5
13 0.65
14 -0.14
15 0.66
17 0.08
18 0.14
2 -0.28
20 -0.09
22 -0.04
23 -0.15
24 -0.15
25 0.28
26 0.81
27 0.18
28 -0.15
29 -0.15
3 -0.57
31 0.28
33 0.45
4 -0.53
45 0.15
46 0.15
49 0.45
5 -0.43
53 0.15
54 0.15
6 -0.57
7 -0.96
8 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
1 7 cation
1 7 donor
5 2 16 18 20 22 rings
6 14 16 17 18 19 21 rings
6 19 21 23 24 28 29 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0272B83D00000001

> <PUBCHEM_MMFF94_ENERGY>
68.2941

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 17619078230832273125
10906281 52 18336281118561125894
1100329 8 18337958861688950104
11135609 12 18114460145410836716
11456790 92 18260831471380384251
11578080 2 17058344094130650032
12107698 1 18341888593661079759
12156800 1 18126256697984777897
13140716 1 18050564346555620814
13402501 40 18407755928312566678
14040221 97 18116708711578911564
14068700 675 18272649073521138577
14466204 15 18338798914062475186
14790565 3 17254844594642704572
14866123 147 18191023409034042514
15042514 8 18338514115561805500
15238133 3 18261962928584887694
15351339 4 17970053462210008419
15420108 30 17693384343719451105
16087824 20 18410293575390511636
16112460 7 18410868663290952481
17627616 140 17752760226134157731
20028762 73 18272369737649267967
20511986 3 17632004338578650887
20642791 13 18340207392805228095
20715895 44 18272375252777327995
21033648 29 17702927202626007554
21236236 1 18411417267636132628
23559900 14 18338513152871771081
24893992 56 18113619007153910411
25223398 141 17313936421084404997
335352 9 18408603677737199127
338550 245 18334866000268594165
350125 39 18411980286673475940
392239 28 18195534692262882032
4144715 1 18117004483894829267
469060 322 17386295277049889799
5104073 3 18268696248474469426
56638632 10 16697488857836308960
6004065 56 18268702982308728863
7226269 152 18114178640337622039

> <PUBCHEM_SHAPE_MULTIPOLES>
618.35
14.02
4.33
1.16
7.32
2.82
-0.05
-3.66
-2.45
0.82
-0.81
0.41
-0.3
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1332.411

> <PUBCHEM_SHAPE_VOLUME>
342.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$