3637933
  -OEChem-05201300293D

 36 37  0     1  0  0  0  0  0999 V2000
    0.7248    2.6822    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.8845    0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.6649   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -1.5753    0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0352   -1.0181    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.7646   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    0.4822    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.2424   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -3.0541   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    1.4785   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.8609    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    0.3317    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.8072   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.2552    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.2203   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.3108    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -0.9077   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.4786    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.1943   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.5425    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -0.8668   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -1.1439   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    0.6426    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    0.8723    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    2.3008   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    1.1809   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -3.2093   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -3.6352    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -3.4580   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    0.3691    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    1.2180   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -0.6679    2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    0.2103   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627    0.1042   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576   -1.3989   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -1.5063   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3637933

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.54
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.28
2 -0.36
3 -0.66
30 0.15
31 0.15
32 0.15
33 0.15
6 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 11 12 13 14 15 16 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
003782AD00000002

> <PUBCHEM_MMFF94_ENERGY>
49.1994

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334305262138362554
11045977 3 11527948984858240391
11578080 2 17487590005893765233
12236239 1 17632863048316431365
12596602 18 17203608224328366371
12616999 72 18187935009952279324
13296908 3 18337673001528998516
14115302 16 14129059244024474145
14251717 144 18410294730773319218
14252887 29 17918001568069874806
14863182 85 18411991260573438918
15207287 21 18113336452953199650
15375358 24 17967814972093394746
15375462 189 17989199360836093670
15635459 17 18261395520539938818
17834072 14 18260827068543110802
19433438 38 18113611270493185518
19862831 5 13695588858005833453
200 152 18341891896337929865
20201158 50 18187088347127979642
20279233 1 17967256407317465354
20645477 70 18260828232389525271
21285901 2 17821721719971432743
2255824 54 18197501929087143556
231179 274 10447931663471591398
23402539 116 17095229328734221829
23526113 38 18040714757662896609
23557571 272 17312813866540360716
23559900 14 17168426068806746644
2871803 45 18260548896633861450
33382 64 18268153244244279331
33824 294 18409448102899549794
4990 188 17676763258380500979
57005193 9 18412260674691092747
59682541 52 18266432401219542487
81228 2 17970918752044213084
9709674 26 18187369791892466434

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
8.62
2.2
1.07
4.92
0.62
0.16
3.8
-0.63
-2.17
-0.12
0.73
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.653

> <PUBCHEM_SHAPE_VOLUME>
189.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$