22810415
  -OEChem-04192407553D

 35 37  0     1  0  0  0  0  0999 V2000
    2.3422   -0.2526   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    2.0040    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -1.3219   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.2952    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.1562   -0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.7995   -0.9569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -1.4423    0.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -1.5621    0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.5639    0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8689   -0.2443    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.6475    1.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219    0.1959   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5076   -0.9647   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.2600   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    0.7648   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.4014   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    0.8051   -0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0901   -0.5646   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -1.8934    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -1.6324    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.1751    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    0.2105    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.5853    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    1.0149   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -1.8482    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -0.6813    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    1.9736   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    1.4976   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.5429    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -2.0185    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -0.4242   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.9787   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -2.0584   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -2.7128    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482    2.1915    0.8716 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>
22810415

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
7
23
11
6
26
9
19
8
15
5
13
14
3
21
1
24
22
16
17
4
25
10
18
12

> <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>
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>
2

> <PUBCHEM_CONFORMER_ID>
015C0F2F00000002

> <PUBCHEM_MMFF94_ENERGY>
38.031

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410569570036074542
10498660 4 17967525779239931268
11132069 177 18187354446137679113
11552529 35 16986309649803657359
11615757 297 16343702170413716139
12236239 1 16660359264756306810
12507557 5 15338830967454716715
12507560 40 18202280342038309969
12553582 1 17821444664531951677
13296908 3 18409726308931160578
13538477 17 17530960285021348634
13675066 3 16200424746095469498
14289901 80 17631723980350926729
15219456 202 18272646887514335280
15375462 189 17385438821673963241
15415430 112 17894915143738263531
15536298 74 18262798591765950132
16752209 62 17749374932868946749
16945 1 18040990726892388645
17804303 29 18409450279972903292
18175812 5 18343017808992472604
18186145 218 18341039740461624305
19862831 5 16877947135409620462
200 152 17132110230121707407
20281475 54 18040992934152001483
20645477 70 17704068478520829926
21267235 1 18186529821297133499
23175994 123 17703793578954439344
23402539 116 18260542290752354702
23532345 42 18187354484570890689
23557571 272 18336260258057839712
23559900 14 18407757045404789004
3286 77 17988925587120743146
474 4 15937268844627432716
5104073 3 18411133649581661376
6049 1 18342171181055639920
7495541 125 18342175583766065004
77492 1 16660357069690350002
9709674 26 18266174109685153211

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.95
1.78
1.18
2.34
0.06
0.12
-2.3
-1.04
-0.88
0.12
0.88
0.05
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.744

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$