53383964
  -OEChem-04262421393D

 69 72  0     1  0  0  0  0  0999 V2000
   -6.1652    2.4579    1.0922 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    1.1987    2.7146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    2.1356    1.3680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.7038   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.3835   -2.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -2.8848   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560    0.1703    0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -3.0034    1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -0.5732   -0.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -2.7110   -0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.8242   -0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4649    3.4187   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    2.2044    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.2637    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    0.7141   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    3.2214   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -1.6688    0.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4645    1.8206   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    3.6176   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.6952    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.6083   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.7593   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -2.3746   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -0.7094   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -2.7318    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -0.7939    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    0.5185   -2.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -1.6688    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -3.0143    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963   -1.2129    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.0919    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -1.8606   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -0.7539    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -1.8953   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189    0.3179    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3397   -0.8235   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    0.2832   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    1.5011    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    2.3438    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    2.2250    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.2191    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.0632    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    3.4901    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    3.9036   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -2.2473    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.7667   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    4.5925   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    2.8718   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5874   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    4.6178    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    5.5758    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    4.8764    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -3.3329   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -1.8112   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.0864   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.6378   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    0.5395   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -0.4488   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.3335   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -2.5019   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516   -2.5296    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -3.3035    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -3.8922   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331   -1.6469    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1595    0.5952    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.7247    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -2.7499   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0773   -0.8504   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572    1.1076   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 25  2  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 60  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 28  2  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383964

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
12
59
50
5
29
25
60
72
62
45
56
35
10
32
53
23
64
65
79
73
74
48
69
30
20
80
67
37
3
47
70
43
33
58
77
39
15
78
14
40
21
36
61
34
17
81
75
42
71
68
19
38
55
76
8
24
6
41
66
52
46
57
27
26
13
49
44
22
31
16
4
1
9
18
63
54
51
11
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.34
10 -0.73
11 0.2
15 -0.03
16 0.14
17 0.06
18 -0.29
2 -0.34
21 0.66
22 0.57
23 0.06
24 0.48
25 0.57
26 -0.04
27 0.28
28 -0.15
29 0.44
3 -0.34
30 -0.15
31 -0.01
32 -0.14
33 -0.15
34 -0.15
35 -0.14
36 -0.15
37 -0.15
38 1.16
4 -0.43
46 0.15
5 -0.57
6 -0.57
60 0.37
61 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.28
8 -0.57
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 12 19 20 hydrophobe
5 7 26 28 30 31 rings
6 11 12 13 15 16 18 rings
6 32 33 34 35 36 37 rings
6 9 11 14 15 17 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
032E931C00000002

> <PUBCHEM_MMFF94_ENERGY>
86.4573

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18413388752120136730
10906281 52 18261405468169850090
11136131 41 17978220888058922352
11479125 193 15408890830712364426
12107183 9 18410293622676953907
12422481 6 18040995172020042294
13140716 1 18409726297048591576
13560911 43 18334289865055107449
13782708 43 17676480640631350692
14068700 675 18342735230225465553
14295345 954 17917712400569476934
14466204 15 18411420600573374771
15183329 4 18407760347987206894
16112460 7 18336263547654667464
16993438 75 17752476565219891285
21814621 53 15068889850998731390
22223350 30 17314234551912894138
23559900 14 18339918346128189723
24771293 8 18272369780967978688
25223398 141 17313650569293049908
3178227 256 18187373120702864371
350125 39 18260823839239498462
3633792 109 18336532881866453039
392239 28 18409166584540571524
4058900 60 17467081069674010684
4112364 45 16199300070154164506
4144715 1 17897730005338577002
6086070 43 18269562808816828862
6328613 192 18261959660336087470
6371009 1 18342452669043859351

> <PUBCHEM_SHAPE_MULTIPOLES>
720.89
16.52
4.52
1.76
2.3
3.33
0.06
-4.33
-5.88
-0.37
-0.47
1.09
0.51
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1551.343

> <PUBCHEM_SHAPE_VOLUME>
398.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$