135398631
 OpenBabel05082101323D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -3.4902   -1.8091   -0.6428 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    0.5934    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    3.4348    1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    3.4002   -1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.4803   -1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -1.7973    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.0043   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650   -2.6692   -0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380   -1.9192   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.0895    1.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -2.0957    1.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.9989   -0.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.4900   -1.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    1.6923   -1.9069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    2.2735    0.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0885    2.1593   -0.4902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3543    1.0206    1.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2718    1.5197    0.2131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2102    0.7854   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.0518    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -1.3396    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.2937    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.5920   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.7536   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.5022    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    1.4923   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    1.2039    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    2.2806    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    1.3416   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    0.6455   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    3.4237    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    3.7976   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.6369    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.5933   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.4941   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    2.6139   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.4805    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -3.9326   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 23  2  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 34  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  6  0  0  0
 16 18  1  0  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 28  1  1  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
135398631

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.51
10 0.05
11 -0.57
12 -0.58
13 -0.49
14 -0.85
15 0.28
16 0.28
17 0.54
18 0.28
19 0.28
2 -0.56
20 -0.03
21 0.04
22 0.14
23 0.72
24 0.56
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.37
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.57
9 -0.7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 13 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 21 cation
4 1 6 7 9 anion
5 10 11 20 21 22 rings
5 2 15 16 17 18 rings
6 12 13 20 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
-1

>  <PUBCHEM_CONFORMER_ID>
081204E70000003E

>  <PUBCHEM_MMFF94_ENERGY>
36.4411

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.426

>  <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18334297543786842934
11725454 13 14707763064589036924
12054548 360 18341048622311450695
12400797 292 18261108556536670100
12553582 1 18340482374319232675
12788726 201 18196927765390733513
12892183 10 11239705405455016205
14863182 85 17116336920225685495
15210252 30 17677039261257933237
15664445 248 18192137416361396533
16752209 62 17980177713834017565
17349148 13 18187081754975633746
17492 54 18044379558825185204
192875 21 17604139346982122920
20291156 8 18341893021730241847
20645476 183 17903070041251133341
20775438 99 17333619057991441583
21634736 98 18334014960872268878
23379529 103 18273222967167872654
23419403 2 16375822350020944465
23557571 272 18127668475373514656
23559900 14 17842822336478738642
90525 40 17833831569040585681

>  <PUBCHEM_SHAPE_MULTIPOLES>
425.9
7.34
3.67
1.6
0.05
0.93
-0.17
-5.05
3.96
1.49
0.21
-0.21
0.15
-1.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
903.214

>  <PUBCHEM_SHAPE_VOLUME>
241

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
