45926120
  -OEChem-05052414133D

 25 26  0     1  0  0  0  0  0999 V2000
   -3.7745   -2.1942   -0.1647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    1.9765   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    2.0879    0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -2.1134    0.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.0047   -0.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4174   -0.0667   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.9475    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    1.1914    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.4661   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.1899   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.1279   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    1.4445    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -0.8988   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.3765    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.1683   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.9165    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.5501    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    3.0618    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -0.2530   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.6177   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488   -2.1070   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    2.4281    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    0.5447    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -1.7146    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.2278    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45926120

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
8
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.27
11 -0.15
12 -0.15
13 0.18
14 -0.15
18 0.37
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.36
25 0.36
3 -0.55
4 -0.99
5 0.2
6 -0.14
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 3 5 6 8 9 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02BCC6E800000001

> <PUBCHEM_MMFF94_ENERGY>
29.2907

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18123753329104273903
11769659 78 18409729573201316055
11806522 49 18335982055925336022
12251169 10 18269844129253766673
13140716 1 18341898467669632553
14576447 43 17697026312719692495
14965852 173 18411702058522794163
15375462 189 18114185168540134906
15442244 35 18411703170903538521
15536298 74 18343303686790845744
16945 1 18197227948912396685
17804303 29 18200595774582154338
19422 9 18410299120187619695
20559304 39 18269273632794925224
20645477 70 18265043803548488751
20871998 184 18059008380623181846
21501502 16 18412552036893274957
21501925 9 18340479053829224490
21650355 55 18194954154697613954
22445834 79 18269560605603944931
232386 152 18338242574253607102
2334 1 18340491170032173829
23366157 5 18113901602299459604
23402539 116 18129369403214648941
23463225 33 18412267237379593364
23552423 10 18263933296334546709
23559900 14 18127128564236702310
2748010 2 18412825798050784413
43471831 8 18122620828128434280
5493415 88 18411695478464150146
5902787 121 18409446956011406474
7364860 26 18270680982299188288

> <PUBCHEM_SHAPE_MULTIPOLES>
274.15
6.09
2.47
0.7
0.98
0.01
0
-4.25
0.52
0.48
0.14
0.05
-0.06
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.335

> <PUBCHEM_SHAPE_VOLUME>
157.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$