275196
 OpenBabel05082101313D

 53 57  0  0  1  0  0  0  0  0999 V2000
   -1.3788   -2.2810   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.3059   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    0.7421   -1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    2.0757    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034    0.2847   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -2.3613   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    2.8601    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.1825    1.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.7838    0.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3218   -1.2965   -0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7403   -0.7410    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -1.0227    2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    0.0503    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.1865    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -0.0797   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.5437   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -3.1967    2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.3622   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.0211    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.4239   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.1853    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.7638   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    1.1972   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.5870   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.1805   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.8767    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    1.7903   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.6338   -3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -0.1692    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438    3.6352   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.6933   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.1718   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.3976    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -0.3944    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.6900    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.7752    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -4.1028    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -3.4981    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.8626    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    1.6229    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    1.4788   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    3.1921    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    2.7030   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    1.4919   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.2581   -2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -1.3256   -3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -0.3658   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864   -0.4440    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    0.6306    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.0479    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    4.3700   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    2.9982   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    4.1675   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 32  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
275196

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.42
11 -0.14
12 0.27
13 -0.14
14 0.14
15 -0.14
16 0.08
17 0.27
18 0.09
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.63
23 -0.15
24 0.08
25 -0.15
26 0.08
27 0.56
28 0.28
29 0.28
3 -0.36
30 0.28
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.57
7 -0.36
8 -0.81
9 0.41

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
5 1 10 15 18 22 rings
5 3 4 20 21 27 rings
6 11 13 16 19 20 21 rings
6 15 18 23 24 25 26 rings
6 8 9 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000432FC00000003

>  <PUBCHEM_MMFF94_ENERGY>
131.0425

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.175

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17846505846127983243
10498660 4 18340193146594126509
10863032 1 18272084989801644606
10948715 1 18408602526480157330
11640471 11 17749094591694861270
12788726 201 18263915712843964603
13224815 77 17894909586155915149
13583140 156 17385995166437428573
13782708 43 17130706269679789070
13965767 371 17751067016750095932
14251757 17 17846226518213005388
14787075 74 17896038905125816051
16945 1 17841402003056347602
21033650 10 18339100258243628060
21756936 100 18040720290224507712
21857420 4 14682385408565203652
23114952 82 17703799093660792694
23419403 2 16608361001625762459
23559900 14 17842551847279239271
392239 28 17823148972164150489
4098825 35 18343029895695055902
4340502 62 17022908917832717041
46194498 28 17774158058045215420
469060 322 17969237757973961697
474 4 17894916217437792340
57527295 17 15912759480155342353
58260988 393 17967538961112065921
59755656 520 17748827440682386266
6442390 28 18334020492415671779
7097593 13 17467334635657729139
7808743 9 18412257337607063721
9981440 41 18337105782911238114

>  <PUBCHEM_SHAPE_MULTIPOLES>
571.32
9.39
3.18
2.11
0.13
0.55
0
6.94
1.51
2.46
-0.35
-1.63
-1.04
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1276.415

>  <PUBCHEM_SHAPE_VOLUME>
305

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
