637775
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.6988    2.1858   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.5163   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.4233   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -0.9232    0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.2236   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.3468   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    1.1448   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.2271   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.1705   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    1.4035   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.9685   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.6165   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.2714    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    2.6297    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -3.1808    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    0.1304    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    2.4335   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.8169   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759    1.6270   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -1.2846    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    0.4249   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    1.8161    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    3.0205    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    3.4342    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -3.2477    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -2.6587    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -4.1935    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -0.7083    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637775

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 -0.14
14 0.28
15 0.28
16 0.71
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.45
28 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0009BB4F00000001

>  <PUBCHEM_MMFF94_ENERGY>
62.5734

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408602539919317421
10980938 120 18411701010608926149
11471102 20 18411700976022373612
12532896 13 18124593347772539148
13140716 1 18338790243029861266
14178342 30 18190737733679360819
14252887 29 18113909268815803817
15442244 35 18123473769947039673
16945 1 18339348691809914718
204376 136 18195244644457692520
20559304 39 18339924809969567510
20645477 70 18343302548524253559
20871998 22 17982172219115420262
21452121 103 18271799155570642648
21524375 3 18200594834010904660
221490 88 18335711511561454299
2255824 54 18410298016586616766
22854114 111 18413108385424050581
22943178 12 18114180809670204805
23419403 2 17753301233241685630
23557571 272 17240479179093691709
23558518 356 17405974640906555168
23559900 14 18114182999533923975
2748010 2 18193286410428078734
3060560 45 18060143094077372294
3071541 37 18334584546570943572
31174 14 18337386045942000718
33824 294 18408886260820837499
5104073 3 18409735037196230961
57672749 33 18339347562418392290
58807428 26 18194660761513730872
7364860 26 18341894065433629430
81539 233 18334856164207456068
9709674 26 18334303067510768707
9999458 23 18408606989399473620

>  <PUBCHEM_SHAPE_MULTIPOLES>
299.93
7.81
2.86
0.78
11.68
1.17
0.13
-1.43
1.09
-3.78
0.84
-0.33
-0.02
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.079

>  <PUBCHEM_SHAPE_VOLUME>
172.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
