60961
 OpenBabel05082101303D

 32 34  0  0  1  0  0  0  0  0999 V2000
    1.8336    1.2498   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -0.7483    2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -2.0786    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    1.6265   -2.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    0.8698    0.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    1.8012    0.5813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.3116   -0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.4990   -0.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.2888   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.7106    1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.7342    1.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1961   -1.0703    0.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8060    0.2575   -0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1003    0.3508   -1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -0.0729    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.9773    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.5240    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -0.2378   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.9509   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.4180    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    1.3689    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -1.4036   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    0.4714    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.2477   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.4110   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -0.4654    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -2.2017   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    2.8782    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.2943   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.9641   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.2301   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -0.2840   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  1  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  6  0  0  0
 13 14  1  0  0  0  0
 13 23  1  1  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60961

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.4
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000EE210000000C

>  <PUBCHEM_MMFF94_ENERGY>
51.0444

>  <PUBCHEM_FEATURE_SELFOVERLAP>
76.742

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18130515222488668453
11543360 7 16878216554719060239
11578080 2 17899940960055591532
11640471 11 18040725791639445972
12202030 40 16343712023195345852
12553582 1 18272933860207394851
13134695 92 15937230215607085146
13538477 17 18409158926719384331
13571099 52 14562806702883763392
14115302 16 18409439276314482114
15375462 175 18202566167996304323
16752209 62 18272082743792244129
16945 1 18272925021096134553
1813 80 17534611622031663178
19049666 15 16629685015912272896
19765921 60 17677898018419889960
19786989 88 16370719374363059352
19862831 5 18333450949660719671
20559304 39 18340476794739750074
20645476 183 18187366579636756759
20871999 31 17916604092812060820
21197605 99 13218756435414306474
21486144 27 15574720179182301969
2255824 54 17676765392721180930
232386 152 18270943705232309642
23557571 272 17632573834220311952
23559900 14 18060692888735616056
23598291 2 18116160960854568108
2748010 2 17914039057133824883
3082319 5 18335428949836373796
31174 14 14836117775598459672
3286 77 15123514713499441269
474 4 17386013926569617580
5262128 65 17844550965693231500
7364860 26 18058998605520391360
77492 1 18259982647860480049
81228 2 17917711275646930409
9981440 41 17614573957570562456

>  <PUBCHEM_SHAPE_MULTIPOLES>
342.63
6.75
1.96
1.61
2.2
0.13
-0.11
0.63
-2.89
0.49
0.04
-2.24
-0.21
-1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
746.959

>  <PUBCHEM_SHAPE_VOLUME>
181.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
