7015704
  -OEChem-06042102473D

 40 39  0     1  0  0  0  0  0999 V2000
   -1.1614   -0.0018    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    3.4212    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    2.5073   -0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    0.9039   -2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.3569   -2.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.0245    0.3294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -2.7807    1.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379   -1.4728   -1.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.0438   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    1.1219    0.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0407   -0.1848    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -0.2031   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -1.6411    0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2648   -1.3993    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.4525    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -1.4602   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    2.3888    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.1675   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -0.2908   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    1.0560   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.9486    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.1252    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.2143    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.0951   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -0.1332   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    0.6871   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -1.8829   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -0.3721   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -1.2660    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -2.2870    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.3508   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.5223    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -0.0365   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.7322    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -3.6048    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -3.0068    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -0.6618   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -2.2930   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    4.2462    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.8060   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 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
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7015704

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.36
13 0.33
15 0.57
16 0.27
17 0.66
18 0.06
19 0.66
2 -0.65
28 0.37
3 -0.57
35 0.36
36 0.36
37 0.36
38 0.36
39 0.5
4 -0.65
40 0.5
5 -0.57
6 -0.73
7 -0.99
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 2 3 17 anion
3 4 5 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
006B0D1800000001

> <PUBCHEM_MMFF94_ENERGY>
14.1229

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.014

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17346590902553052688
10803635 8 17748826311306668114
12553582 1 18408611340359892522
12596602 18 14836117742125698038
12788726 201 18195240023304711616
13083527 12 12894489153159323627
13134695 92 18129100189684097280
13994607 96 12540991659034178134
14251740 79 18114184082082038190
14251757 17 17967808383861768372
14713325 29 16660655028936302243
15210252 30 15589584185010204477
16752209 62 18187638047413183240
17357779 13 18411698777447400484
18915476 22 17908698780323245832
20671657 53 18271533103499394096
21069387 34 17987795349117739431
21756936 100 12324246057633202182
22182937 141 10881987002998967342
22224240 67 8718824297680214749
22802520 49 17972871742550800041
23114952 82 17754744049826619685
23175994 123 18410858784448783725
23198884 109 15068346717950599610
23402539 116 18339084783297047148
23526113 38 18265602354985647104
23559900 14 18334576880566315232
3027735 51 18268431218126129530
5283173 99 18113327614296132916
6049 1 17826233183768246491
621550 5 17171267266934652057

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
9.43
2.8
1.79
15.48
1.68
-0.36
-6.87
-5.35
0.02
0.79
-2.01
-0.3
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.789

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
