7126249
  -OEChem-05062410253D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.2815    0.4293    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -0.6780   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -2.5913   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    2.9278    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -2.2458    0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.2440    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.0498   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -0.5823    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    1.2237   -0.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -0.7827   -0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3468   -1.1859   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    0.5497    0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5571   -0.6817    0.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4840    1.7647   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.0799    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    1.4872   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.6394   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -1.5211    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.7287   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.7126    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -1.4506    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    1.8900   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.7057   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -0.3646   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -2.8756   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    3.0085    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.5206   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    2.1869   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    0.7035   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  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
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7126249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
5
13
12
6
11
4
2
10
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.39
17 0.5
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.06
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <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 5 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
006CBCE900000001

> <PUBCHEM_MMFF94_ENERGY>
46.624

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334296435838124890
11206711 2 18202273710998948021
12173636 292 18270674277760352341
12491281 212 18335145254171829392
12932764 1 18202845452360144896
14144814 61 18409730664165116402
15442244 35 18120369865643207890
15775835 57 18410865342964233809
16945 1 18339635741348350363
21501502 16 18335978653926089712
22094290 62 18046626698615275769
2334 1 18337952285845671321
23402539 116 18201717405465448535
23402655 69 18409162191058098789
23559900 14 17917997170793496776
23598291 2 18264200331699942234
25 1 18113338621985647242
2748010 2 18193843643268221993
353137 74 18410853308560666627
4028521 119 18261104214266841877
57096353 35 18411134779068265542
63268167 104 18334011683537597314
7832392 63 18265053531148013688
8030462 33 18411132558559623667
90525 40 18343021056104026815

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.12
2.41
0.93
3.3
0.28
0
1.72
-1.48
-0.83
-0.01
-0.35
-0.09
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.724

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$