10245190
  -OEChem-06042102473D

 55 54  0     1  0  0  0  0  0999 V2000
    1.8922    0.5308    0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.6852   -1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -3.4228   -0.1333 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.5549    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -0.2866    0.2405 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.1530    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.5510   -0.6335 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9014   -0.9069    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    1.0985    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -0.0970   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -1.5537   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.2484    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    1.7371    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    0.8130   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.1401    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    0.2946    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    2.6582    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    1.5868   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310   -0.1844   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -2.2366    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3472   -0.7256    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4611   -1.1201   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -1.2742    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -2.1330   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.1973   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -0.2475    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -1.8846    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -1.0136    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    1.7114    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    1.5871    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.9755    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352    0.3343   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    0.5992   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -1.0756   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -2.3270   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -1.0471   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    2.0471    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.4053    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    0.9383   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    2.5924   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.0255   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    1.6583   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    2.9300    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    1.2877    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    1.0874    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -0.5343    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.9848    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    3.5234   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -0.9653   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426    0.6500   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559   -1.5963    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7229    0.0352    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7967   -0.2597   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3203   -1.5066   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1257   -1.8995   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
10245190

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
38
25
9
37
5
6
35
36
16
19
21
39
22
10
14
26
23
31
13
11
7
40
32
2
27
18
34
20
24
29
12
30
3
33
15
4
28
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
17 0.06
18 0.66
2 -0.57
20 0.91
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009C544600000001

> <PUBCHEM_MMFF94_ENERGY>
35.669

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18412542149799432187
11578080 2 16413764203162662666
11646440 116 18202286909412356601
12596602 18 17060345102509444777
12623949 98 17345204306906102430
12838863 1 18335975402741965843
13402501 40 18335423491418445259
13464513 79 18342175557400292297
13836976 161 18333736840259391141
13862211 1 18409167679820340840
14787075 74 18202841046214686192
14863182 85 18271258126882094726
15183329 4 13262674816428963201
20028762 73 18273496766795042270
20645477 70 18335701667955406281
21197605 99 18271526498024640359
21304304 249 18408039598460722770
22956985 138 17830166910224992210
3004659 81 18259982695912456121
439807 62 18260268564904285763
463206 1 18269835471190567487
474229 33 18410855417742887352
484989 97 18190754218217952675
58260988 393 16128380337206344587
59682541 35 18131060559292704376
59682541 52 15430028846908269785

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
17.13
2.77
1.14
34.67
0.48
-0.2
6.74
0.14
-0.74
0.12
-0.9
-0.14
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.52

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
