7016103
  -OEChem-06042102473D

 43 42  0     1  0  0  0  0  0999 V2000
   -0.1929   -1.3618    1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    2.2785   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    3.0141    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.1713   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -3.2959   -0.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351    1.5359    0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    0.0561    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    0.6942    0.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6656   -0.5737   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -1.8863   -0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4525   -1.6734   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845   -0.2054   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.1360    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -0.0547   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    0.5050   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923   -1.2371    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    2.0991    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    1.4127   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    0.7903    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.7441    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.8377    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -1.3500   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.5194   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.0625    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.2577   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    0.3911    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.1958   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -0.0613   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -0.4814    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -0.6271   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.3921   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    0.1229   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    0.8021   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -0.5096    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.0222    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -1.6977   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    1.9873    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    1.8427   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -3.4009   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -3.8301   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5119    2.5132    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657    1.0279   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    3.2019   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7016103

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
96
73
11
88
61
22
69
87
72
4
100
75
91
89
92
31
78
93
58
106
17
110
23
84
109
29
19
112
111
5
56
20
94
79
6
103
80
108
14
81
50
41
45
55
63
105
42
64
51
65
8
12
43
37
3
86
70
13
38
44
90
101
54
60
83
67
35
53
85
32
33
48
36
62
102
7
99
46
59
82
95
18
24
104
9
47
98
107
71
16
2
49
30
39
26
66
77
40
10
27
74
28
21
97
34
68
52
25
57
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.33
13 0.57
17 0.66
18 0.27
2 -0.65
28 0.37
3 -0.57
39 0.36
4 -0.73
40 0.36
41 0.36
42 0.36
43 0.5
5 -0.99
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 17 anion
3 9 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006B0EA700000001

> <PUBCHEM_MMFF94_ENERGY>
16.3194

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095519600473685641
10447042 23 10303810943583639385
11458722 120 18335137562054187730
116883 192 18272377434420390788
12596602 18 13840272455492750597
13177829 73 18271806770447119641
15099037 51 18412825776396560799
15295992 7 18187369873718112257
1601671 61 18337106765683002539
17834072 8 18131635560307172751
18186145 218 18115293596440648831
19078846 21 18188475969694309154
20653085 51 18265614462556470395
21069387 34 16271659948232727734
212847 35 18334296456933257124
21285901 2 18197507229376967774
21401589 2 12975595792650700454
21503847 285 18334572456116984681
21524375 3 18334853927120572215
22079108 93 10881696732045480382
23402539 116 18060128830495892623
23558518 356 18046342204440488883
23559900 14 17917426566844383402
3084891 8 18124316008575268366
347723 3 18339641144554534338
3797600 57 10953731223216686566
543358 83 18337958990965035540
633830 44 18261104218614517335
7164475 11 17910100644964257647
74978 22 18268712895087498818
7832392 63 18265047114419173388
9882013 296 9655585101584095494
9981440 41 17474377458278127168

> <PUBCHEM_SHAPE_MULTIPOLES>
337.88
10.29
2.92
1.03
9.84
0.2
-0.06
3.47
0.87
0.05
0.18
-0.65
0
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.738

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
