61281867
  -OEChem-04242423423D

 33 36  0     0  0  0  0  0  0999 V2000
   -0.4100   -2.6122    0.5257 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    2.2710   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    0.5764    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    0.6693    0.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.2935   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    1.2814   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    1.9599    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521    0.6557    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.3310   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -0.9914   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.2643    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -1.0501   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.6619   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    1.0140   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.6916   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    0.0463    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.6505    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -1.2970    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    1.9862    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    1.7524   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    2.8552    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502    1.9543    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -0.2233    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2510    0.6741   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.3949    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    0.1485   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -1.0886   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -2.9857    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.4756   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -2.7154    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -2.0557    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    2.4027   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.4762    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61281867

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
7
2
8
11
3
4
10
9
15
6
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.05
11 -0.11
12 0.33
13 0.05
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.56
2 -0.36
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
25 0.36
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.79
5 -0.57
6 0.06
7 -0.2
8 -0.2
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03A7164B00000001

> <PUBCHEM_MMFF94_ENERGY>
41.2669

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967255316854864105
100836 57 18410014338223202325
10354089 29 18186804668685411357
10411042 1 17617940232040325098
10493431 412 18334858329424809143
11089746 13 18059849584475573408
12107183 9 18335691694777770362
12236239 1 18131067104791136391
12390115 104 18338813294145796923
12788726 201 17489032561091479081
13167372 99 18270963427901734217
13785724 45 17691122630436009131
13955234 65 18116431432283926851
1420 369 8574712407917812833
14464042 87 17917997135627274017
14790565 3 18411703145487552433
15188451 53 15575010515568030193
15196674 1 18410291436501774143
15475509 35 16009587941453515970
15778101 99 18337112371037239132
16760501 71 18335145344841156013
17834072 32 18410575114854528551
17959699 21 18342174479289719529
20157964 124 18340487773156108847
20621476 66 18335424616678979044
20645477 56 18113894966189716303
21033650 10 14620528787473995875
21236236 1 18410574037662262719
212847 35 18272647926585230160
21421861 104 17822837703321060874
22079108 93 18186523202947637787
23272321 79 18411699890281662951
23402655 69 18272083924549600062
23559900 14 18413668003184762394
23845131 108 18040715853687283075
270888 7 18411980286314753665
2838139 119 18202277001007687453
2916195 48 18410009940582749577
293599 30 18410293609939627855
335352 9 18410293589050652998
3472631 163 18343865528442245181
351380 3 8070023359655214617
3545911 37 18410013238537390780
465052 167 10737293424177223801
474 4 18411700959253967443
5104073 3 18114453565557642466
543358 83 18411980252503349170
59682541 52 16916797210224221813
59755656 520 18333728022776564935
633830 44 18412257324690676215
8272917 22 18271244928585114198

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
14.01
2.58
0.71
13.07
0.41
0
-11.17
1.1
-0.4
0.37
0.38
0.03
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.914

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$