44266030
  -OEChem-04262404163D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.3506    0.2645   -0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -2.5005   -0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    2.1822   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.2737   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    0.2777   -0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    2.0486    0.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.4102   -0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -1.4473    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.5304   -0.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8971   -1.1452    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -1.3109    0.5707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6139   -0.0957   -0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1204    1.1038    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.1487   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    0.9546    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.6075    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0157    0.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0827   -0.2651    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -1.8742   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.2912   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -0.4549    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.0822    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.3945    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.3181   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    1.4281    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684    0.8733    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.2018    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.8475    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -2.5645   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -2.0696   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.0848    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -0.5015    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    2.9334    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -2.8185   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.1242   -1.2988 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>
44266030

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02A3722E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.1658

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18119814857047627579
10608611 8 18410852204901952937
10616163 171 18266745855584020639
1100329 8 16608851233608636371
11405975 8 18334010562530170618
11471102 20 18412822482367465908
116883 192 18196657298241012100
12500047 106 18411414021083916537
13296908 3 18410575093316635354
13583140 156 17631720681726411835
13675066 3 18201995547157257592
13760787 19 18261115183713256428
14790565 3 18122066670211178676
14965852 173 18410574032965875091
15196674 1 18411136948317010394
15219456 202 18409730668365215983
15375358 24 18341890758024065839
15442244 35 18341334388055494169
1601671 61 18410858776407884540
16945 1 18200872984851499384
17834072 14 18341328920525034266
1813 80 17240206529747285973
18186145 218 17749104474367188566
200 152 17988073517513107167
20281475 54 18408322211155042478
20645477 56 18408887339400863289
20645477 70 18202000988886376014
21267235 1 18412553106160997970
21421861 104 17824818945453173034
21501502 16 18335140942230145623
221490 88 18337678606561786954
23402539 116 17530954809128047876
23559900 14 18339358544650020998
26918003 58 18412257307742376170
296302 2 18335704965878041592
335352 9 18267021656840082479
34934 24 18340761559645617442
4214541 1 18410573981315452273
4921388 177 16660655089065896739
5104073 3 18410291423595494824
543358 83 18338802200018223290
633830 44 17458347441895824722
77779 3 18408324401604220143
81228 2 17981624670903835000
8809292 202 18334577923420234075
9709674 26 18336269045286971331

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.99
2.24
0.84
1.09
0.14
0.04
-0.06
0
0.66
-0.07
-0.05
0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.439

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$