63257422
  -OEChem-04252413373D

 35 36  0     0  0  0  0  0  0999 V2000
    4.5240   -1.8430   -1.1747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.2533   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -2.0401   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -0.0948    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.9954    1.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -0.8958    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.0127    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    0.2555   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -1.0641   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.0098    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.9045    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.3981   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.9765   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -1.7618    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.0685    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -0.6105    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    2.5385   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -0.9179   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    0.1047    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    3.4981   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    0.6314    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -2.8060    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    1.2783   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.7958   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -2.5473    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    1.8596    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.5015    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    2.9229   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    2.4725    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    0.1499    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    4.4964   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    3.5679   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    3.1429   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    2.7282    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.9965    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63257422

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
18
8
12
6
22
10
24
13
11
5
19
7
14
23
4
16
20
2
17
15
21
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
18 0.19
19 -0.15
2 -0.36
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
30 0.15
34 0.4
35 0.4
4 -0.55
5 -0.9
6 0.09
7 0.12
8 0.08
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 6 8 11 12 14 16 rings
6 7 10 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03C53B4E00000001

> <PUBCHEM_MMFF94_ENERGY>
76.9453

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335419067106504931
10498660 4 18186791457471809461
11552529 35 17487618765290151575
11595378 159 17895734271659390072
12236239 1 16008745818462186730
12403259 226 18413668002356139158
13402501 40 18341891861899291173
14251757 17 18270681940177037714
15653759 3 18334574663413566259
15961568 22 18042125526325637604
17357779 13 18339065060654561829
18186145 218 17632860853836199378
18222031 100 18262235659509401559
19049666 15 18267580221848282414
20510252 161 18336261254485029337
20600515 1 17459469033966267639
20645477 56 18200302329700278016
20645477 70 17846783983952483158
21033648 29 18200861941952739072
21486144 27 17559945692194062264
221357 26 18272649004743431580
22182313 1 18201146668973936432
22182937 141 18198062465411538409
2297311 6 18261125066269812231
23402539 116 18409442605573565103
23557571 272 18333730229919873420
23559900 14 18334011670774306982
23845131 108 17615697228905004097
2838139 119 16271370674323434761
3524813 1 18343012307055282241
5104073 3 18413107234441270954
5281201 14 18342461426508341996
6049 1 18413102862143515736
6287921 2 18052256498723729832
6438718 38 15912212975463029712

> <PUBCHEM_SHAPE_MULTIPOLES>
382.62
9.15
2.81
1.15
2.88
2.39
0.12
-2.93
0.88
-1.4
-0.76
0.49
0.28
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.052

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$