472202
  -OEChem-04182403173D

 35 37  0     1  0  0  0  0  0999 V2000
    2.3449   -0.2440   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    1.9930    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -1.3040   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.2950    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    0.1554   -0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.8011   -0.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.4437    0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -1.5613    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.5663    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8649   -0.2598    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6365    1.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.1992   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5091   -0.9604   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.2604   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    0.7660   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.4019   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.8073   -0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0913   -0.5613   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -1.8943    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.6339   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.1948    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.1873    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.5676    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.0247   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.8524    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.6832    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    1.9742   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.5017   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    2.5352    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -2.0213    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -0.4199   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   -0.9737   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -1.5410   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -2.7153    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    2.1909    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
472202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
15
42
37
34
21
16
41
11
10
1
29
33
8
39
19
22
28
6
26
12
9
40
27
13
7
32
38
35
24
14
20
3
17
23
5
36
4
31
30
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 7 donor
3 5 6 16 cation
3 7 8 19 cation
5 1 9 10 11 12 rings
5 5 6 14 15 16 rings
7 7 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0007348A00000002

> <PUBCHEM_MMFF94_ENERGY>
38.0835

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410569570025525046
10498660 4 17967525779239931268
11132069 177 18187354441842705321
11552529 35 16986308550292029599
11615757 297 16271926051357786595
12236239 1 16660640739722474450
12507557 5 15339112442431427371
12507560 40 18202280342038309969
12553582 1 17821444664531951677
13296908 3 18410571829077888042
13538477 17 17530960285021348626
13675066 3 16200424746090188250
14289901 80 17632005455332912129
15219456 202 18272646887509073520
15375462 189 17385721396178119441
15415430 112 17894915148027962563
15536298 74 18262798591755400636
16752209 62 17749656407856200381
16945 1 18040990726887120389
17804303 29 18409450279972903292
18175812 5 18343299283969183260
18186145 218 18340758265474364161
19862831 5 16950004729452823158
200 152 17060334111065751879
20281475 54 18040991834661505195
20645477 70 17632292359459606150
20681677 155 18040439862586476712
21267235 1 18186529821297133499
23175994 123 17703793578954439344
23402539 116 18260260815802030790
23532345 42 18187354484570890689
23557571 272 18335979882598025088
23559900 14 18407757045404789004
3286 77 17988925587126017906
474 4 15937268848922400012
5104073 3 18410853274111297248
6049 1 18342452656032350576
7495541 125 18342175583766065004
77492 1 16660355970178722234
9709674 26 18266174113980120507

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.95
1.77
1.18
2.36
0.06
0.13
-2.28
-1.05
-0.9
0.12
0.89
0.06
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.713

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$