57345715
  -OEChem-05072412323D

 70 73  0     1  0  0  0  0  0999 V2000
   -7.8289   -2.0963   -0.0319 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.0203   -0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    4.7412   -1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.8011   -1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    3.4272    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.0548   -0.3278 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.7844   -1.0276    0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -5.1615    0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    1.0372    1.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2379    0.2844    0.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4313    2.4854    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -1.0982    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    0.3015    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    4.0215    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    3.8368   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    1.7503   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    3.1364   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066   -2.3848   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    3.7076   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    5.5244    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -0.5314   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    1.1205   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    3.8965   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -2.3079   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    1.8786   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    3.2629   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -0.3101   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -2.2418    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572   -2.3024   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442   -2.1706    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.2312   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924   -2.1653   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -2.4179    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -3.2524   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -2.9536    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -4.6046   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -4.3193    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.1175    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.1528    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    2.8673    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.5126    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -1.7580    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.5235   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.6993    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.8477    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    0.2016    3.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    3.5769    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -2.9229    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -3.0217   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    4.1958   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    2.6298   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    4.0430   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    6.0780   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    5.7481    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    5.9317    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -1.1340   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -0.4790   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.5037   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    4.9767   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    1.4115   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    3.8507   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -2.2428    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -2.3736   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -0.4982    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -2.1185    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -2.2314   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -2.9321   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -2.3324    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -5.2988   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -4.7864    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 27  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  7 64  1  0  0  0  0
  8 36  2  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 59  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  2  0  0  0  0
 29 63  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57345715

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
61
16
62
26
9
38
47
7
28
35
43
22
59
42
31
81
44
13
53
37
87
36
57
5
65
2
17
11
40
32
33
41
46
55
27
75
21
79
51
76
20
68
8
80
74
64
39
90
69
12
77
15
60
29
92
24
78
19
30
67
73
52
82
84
50
25
23
71
93
6
3
94
10
63
48
58
54
91
86
72
85
4
18
83
89
45
56
14
88
70
49
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.28
11 0.3
12 0.27
14 0.3
15 0.54
16 0.08
17 0.09
18 0.41
2 -0.36
21 0.27
22 0.09
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 0.54
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.19
33 0.12
34 -0.15
35 -0.15
36 0.16
37 0.16
4 -0.57
5 -0.66
59 0.15
6 -0.81
60 0.15
61 0.15
62 0.15
63 0.15
64 0.37
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.55
70 0.15
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
1 8 acceptor
3 14 19 20 hydrophobe
6 16 17 22 23 25 26 rings
6 24 28 29 30 31 32 rings
6 8 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036B06B300000001

> <PUBCHEM_MMFF94_ENERGY>
132.3597

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17689130341489210746
10675989 125 18265616657205247530
11720765 8 18340759447007147665
11991303 11 17686067097761926943
12107183 9 18269567052729866219
12608794 3 17838628751068550889
13692114 37 17979919307327595073
13757389 114 17763186834770580906
13911987 19 17828499286103148196
14400156 413 18263349439134684309
14415360 78 17402877320999098621
14675020 138 17983286316794629064
14866123 147 17834107550638430855
15264996 151 18337677511967683905
15274700 232 17619634579247738319
15484559 13 17838629103687833988
17909252 39 18409162250886941113
19301679 30 18410285883320538098
19311894 1 17976253534895210434
19319366 153 17982169221132892894
20511986 3 17200800174942388709
21703447 108 18341894108720769704
22033318 11 17983893097306135547
22223350 30 18127682739076209352
3383291 50 17257088165435525010
345986 75 18060706099786240275
3882209 13 18261941973877437146
4058900 60 17833001811481999708
4461854 278 17548711681799980057
70251023 43 18335420145306735938

> <PUBCHEM_SHAPE_MULTIPOLES>
716.64
12.57
8.62
1.55
15.14
4.19
-0.51
-19.42
0.36
-5.55
-0.43
0.54
-0.22
-2.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1537.749

> <PUBCHEM_SHAPE_VOLUME>
395.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$