16757880
  -OEChem-05082402273D

 42 45  0     1  0  0  0  0  0999 V2000
    1.7396   -1.6578    1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    2.6323    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -2.6915   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    2.2070    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    3.5174   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -2.7570   -0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -1.8619   -0.0854 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9620    1.6584    0.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.8760   -0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.4067   -0.3789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4700   -1.1345    0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1760   -2.3688   -1.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7369   -2.7205   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.3275    0.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8114   -1.1073   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    0.1182    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    1.3237   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -1.5573   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    1.0974    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -1.2126    2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -0.5565   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.6821    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -1.0677   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    3.6605   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.6204   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -2.2351   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -3.3547    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -2.5076   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -3.7759   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.7100    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.1443   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.2700   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.4207    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -0.1375    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -1.7681    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -1.3648   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153   -0.3321   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -1.9408   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    1.4980    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    2.5566    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    5.7447   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    4.9428    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16757880

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
10
3
9
16
13
4
17
5
12
14
11
6
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.04
11 0.74
12 -0.04
13 0.46
14 0.14
15 0.11
16 -0.12
17 0.28
18 0.54
19 0.54
2 -0.43
20 0.28
21 -0.12
22 0.11
23 0.14
24 0.78
25 0.1
26 0.1
27 0.36
3 -0.57
39 0.4
4 -0.57
40 0.4
41 0.37
42 0.37
5 -0.57
6 -0.68
7 -0.84
8 -0.9
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 8 cation
1 8 donor
1 9 donor
5 7 11 14 15 16 rings
6 15 16 18 19 21 22 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
42

> <PUBCHEM_CONFORMER_ID>
00FFB47800000001

> <PUBCHEM_MMFF94_ENERGY>
88.07

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16471231977557665760
107951 10 17174344890417865164
10967382 1 18272086140879519907
11578080 2 17096342034454162719
12553582 1 18191868916490728363
12716301 132 17185017377094501250
133893 2 18113905999955600109
13583140 156 17749097886362409371
14022347 108 18048049479720768675
14181834 199 18260822735021381621
14955137 171 17906209224109866385
15475509 35 12390409286157586341
16945 1 18267884932545531274
17980427 23 18197188508006035120
19591789 44 16541312640993104257
19765921 60 17613146790532736250
20600515 1 18266438958637895739
20739085 24 17622758343753347977
21033648 29 17482828970675067321
21285901 2 17481436975662893911
21524375 3 17902229241152287716
22149856 69 17988648519862452267
2334 1 18054500572302595675
23366157 5 18260830444355717939
23402539 116 18126561219714378046
23419403 2 17187498192869143033
23559900 14 18343580763573482319
2748010 2 17910391680627423883
394222 165 17829311828788902288
4409770 3 17471281860646591518
46194498 28 18192119734544743199
484985 159 14817735208434736483
5939293 188 18409444760945352172
6992083 37 17983033153851943049
7364860 26 18342457088069159400
81228 2 17760935043272673400
90316 7 17974265665148331386
9981440 41 17833266802289865144

> <PUBCHEM_SHAPE_MULTIPOLES>
444.64
5.71
4.87
1.43
5.37
6.45
-0.45
-2.24
-0.08
-3.37
2.13
-1.37
-0.26
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.34

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$