56932095
  -OEChem-05092417203D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.9862   -2.7266   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    2.6091   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.5601   -0.6266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    1.3361   -0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -0.7601   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    0.5860   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -0.7263    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    0.6647    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -1.5000   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    1.3824   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -1.3979    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    1.3900    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.1826   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    2.2582    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -0.6733    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    0.7189    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -2.4142   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.5306   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -2.8097    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    2.2749    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.5501   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    0.9743   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -2.4834    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.4767    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -0.5612   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398   -0.6478    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    3.2101    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.8555    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062   -1.1954    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    1.2826    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -3.0112   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9795   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -3.7102    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.2490    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    2.5034    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.8347    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932095

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.47
11 -0.15
12 -0.15
13 0.51
14 0.51
15 -0.15
16 -0.15
17 -0.29
18 -0.29
19 -0.3
2 -0.57
20 -0.3
21 0.4
22 0.4
23 0.15
24 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.87
5 0.11
6 0.11
7 0.09
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 6 7 8 9 10 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0364B6FF00000001

> <PUBCHEM_MMFF94_ENERGY>
60.3764

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339366369589551269
1100329 8 17909556055801029776
11578080 2 17386550368163892260
11680986 33 18335149716584684683
12403259 226 18264205811887911836
12403260 363 18342171116804898279
12592029 89 18338802341947544000
12633257 1 18198635332327895041
12644460 14 18409456890339061360
12839892 36 18194388116857911784
13140716 1 18338526248627905225
14022349 108 18411986870641614664
14178342 30 18049439545885995278
15196674 1 18411141342453442157
15475509 35 17313109613862136539
15536298 74 18341900705094340501
16945 1 18122918529654723349
17804303 29 18265340516525365839
19784866 170 18264774435778376756
20600515 1 17766560154094043220
20739085 24 18192177965342589273
21267235 1 18337405837863833651
21421861 104 18261385655347843136
21452121 103 18411417310807689641
21501502 16 18343016730966419183
21859007 373 17605818241113807829
22182313 1 18041547075280843885
2297311 6 18052827940756157246
2334 1 18338808904731197725
23366157 5 18186806902490353164
23402539 116 18268702810620495119
23419403 2 18115007620454283342
23559900 14 18341611460943927306
25147074 1 18131061680258316159
2748010 2 18337402590741528933
335352 9 18193279594415194037
350125 39 18338242548320682053
43471831 8 18193269930754523878
4409770 3 17105365477818542212
5104073 3 18339094735147612643
58807428 26 18195235849055481280
59554788 62 18042673073776489125
59755656 215 18409731789900560124
69474 34 18339354146513553474
7364860 26 18413674617001180124
9709674 26 18335707190729305195
9981440 41 17976819019095575968

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
8.7
3.56
0.78
0.21
0.15
0.07
0.39
2.56
-4.5
0.35
-0.3
0.06
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.606

> <PUBCHEM_SHAPE_VOLUME>
215.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$