53347963
  -OEChem-05132406393D

 74 77  0     0  0  0  0  0  0999 V2000
    1.3871   -0.8954   -0.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.5584    0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -0.6410   -2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3396    0.0687   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    1.0388    0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -2.5734   -0.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.5189    1.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    0.2241    0.8443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    0.9847    2.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    1.0042    2.6957 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.0173   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    3.1800    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    2.5101   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.2784    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    4.2565   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    3.5865   -2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -3.6578   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    4.7435   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -4.3455    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -4.7877   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -5.3110    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -5.6274   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.2589   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.6138    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -0.2812   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    1.4217    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.3359    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.5443    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.4207    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -0.0552   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    0.7772    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.1750   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673    0.6577    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    0.1815   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -0.9834   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878    0.4543   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543    1.7133   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    3.6630    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.8069    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.6674   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    2.9257   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    3.8575   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    5.1019    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    3.9630   -3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    3.1470   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -3.2610   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    5.4632   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    5.2740   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -4.9180   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -3.6505    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -4.4357   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -5.4024   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -4.8370    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -6.2145    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -6.6942   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -5.3593    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.8054    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -1.0873    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -1.3400    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    0.2699    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.1360   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802   -1.2776   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    0.3745   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.4737    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -0.7175    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -0.3225   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    1.1513    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9347    0.9531    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -1.3346   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.8132   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.1101   -3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3611    0.2999   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647    1.5195   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   -0.1821    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 26  2  0  0  0  0
  3 32  1  0  0  0  0
  3 35  1  0  0  0  0
  4 34  1  0  0  0  0
  4 36  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 67  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347963

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
29
32
15
11
27
30
12
37
51
47
49
39
18
50
42
23
46
52
9
10
35
21
14
5
26
53
2
13
36
41
25
38
31
20
6
45
44
8
16
34
19
17
28
7
43
33
24
4
3
40
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.23
11 0.3
14 0.36
17 0.3
2 -0.57
23 0.57
26 0.57
27 0.32
28 0.46
29 0.05
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 0.08
35 0.28
36 0.28
4 -0.36
5 -0.66
57 0.37
6 -0.73
66 0.15
67 0.15
68 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 14 24 25 hydrophobe
3 8 10 28 cation
5 17 19 20 21 22 rings
5 7 8 9 10 28 rings
6 11 12 13 15 16 18 rings
6 29 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
032E067B00000001

> <PUBCHEM_MMFF94_ENERGY>
129.9316

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 77 17904763272094246106
10622 236 17985545542448831427
10673678 19 18263649618140008861
10985338 1 18187074105475713306
11017883 126 18339070515337004335
11069576 57 18343305825394337502
11135609 149 17974836290266839090
11505856 67 16817167502910869156
13540713 5 17773050669774421585
14092694 8 18117251792685469389
14114206 34 16957910016325205378
15183329 4 17346883356447756497
15320294 125 17416670351056923743
15484559 13 18272376429398147748
15705408 1 18051724082499548484
16989713 51 17047689478898855966
17138139 8 17559946800232424982
18365409 1 18058440079958511854
19315092 285 17630600116480824698
19319366 153 18272366507501389486
20721686 124 18261109690751350210
21033648 144 17969222398543377564
21033648 29 16153989157208669833
23522609 53 17773901756726616753
24941158 1 18260544489838966198
25222932 49 16700868622855128719
25223398 141 17904201782144628936
3004659 81 17774721957423682023
3103668 31 17403187387731191074
34797466 226 18113054944423969313
3534868 343 18340776961346412113
4093350 32 18260828211637875845
46194498 28 18187645786654438005
474144 1 17988639666879716591
504843 32 17975422631033537024
5223283 242 17828197702115677869
59025328 239 18193826047251602826
6058803 2 17843706377475319329
6677587 24 17899663977376796565
9831354 38 17987821656193907390

> <PUBCHEM_SHAPE_MULTIPOLES>
687.5
15.64
6.85
2.44
36.79
8.05
-0.19
-6.31
-5.43
-17.89
-2.71
1.63
-0.88
-2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1451.386

> <PUBCHEM_SHAPE_VOLUME>
385.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$