92042786
  -OEChem-06042102523D

 33 33  0     1  0  0  0  0  0999 V2000
    3.8540   -0.5156   -0.0521 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.6705    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.8496   -1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -0.0118    1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623    2.9992    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -0.9135   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -0.3643   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -2.6076   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    0.9501   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.5594    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -1.6555   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    1.5712    0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7014    0.1476    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7434    1.7208    0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7535   -0.9211   -0.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1006    0.6169   -0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5572    0.6868    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -2.3227    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    2.3156    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    0.0124   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    1.6529    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.6957   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.5577    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.6473   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -2.4086    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -3.0742   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    1.7557   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    0.6491    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    3.6691    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.7865   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -3.5022    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    1.0935   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -0.7193    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92042786

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
15
35
25
17
13
30
28
16
9
4
18
12
32
37
5
14
26
10
34
3
7
31
33
20
23
2
24
19
21
27
8
22
38
36
6
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.28
18 0.28
2 -0.56
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.68
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
4 1 9 10 11 anion
6 2 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
057C762200000001

> <PUBCHEM_MMFF94_ENERGY>
10.9013

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412267203563869070
10989021 7 18196653119037165097
11132069 177 18272081669997555768
12553582 1 18336831978218571122
13024252 1 17530967964834421393
13296908 3 18343866606684783822
16945 1 18340776939986866337
18186145 218 17240767264009089974
20281475 54 18342745126272817554
20645476 183 17968938557266319197
20871998 184 18131355219280949751
20871999 31 18408316705154818261
21296965 67 18339640173749370347
22959321 105 18334856138854468164
23402539 116 18201149963118972069
23419403 2 17487029392982054137
23557571 272 18273225183396617324
23559900 14 18270397184251312822
2748010 2 18198325420177687808
4175511 318 17968937470470938005
9709674 26 18200316494523993766

> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
7.38
2.55
1.12
10.2
0.15
0.11
-3.05
0.11
-2
-0.22
-0.26
-0.06
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.434

> <PUBCHEM_SHAPE_VOLUME>
188.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
