69396969
  -OEChem-04242423583D

 31 33  0     0  0  0  0  0  0999 V2000
    4.5316   -2.1905   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    1.3615   -0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    2.5800    0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -1.9519   -0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.2527    0.9913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.5657   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.0169   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    1.3486    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.5536   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -0.7322   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.1234   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.8215    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.4795    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.2408   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.5077    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.1051   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -1.0452    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -0.3365    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -1.5444    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    0.5479   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    1.9438   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    3.3619    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.3255   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    1.4624    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -2.2514   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    1.4635    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.4617   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -0.0569    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238   -2.2382    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.6872    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -0.6224    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69396969

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
26
33
24
21
30
8
36
25
14
37
29
20
35
22
13
7
32
38
23
2
19
18
16
40
31
28
5
3
9
6
4
34
27
11
39
10
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.14
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.16
17 0.54
18 -0.15
19 0.16
2 0.05
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.37
4 -0.62
5 -0.8
6 -0.15
7 0.4
8 0.23
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 acceptor
1 5 donor
3 2 3 9 cation
5 2 3 6 8 9 rings
6 4 11 15 16 18 19 rings
6 6 8 10 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
0422E9E900000001

> <PUBCHEM_MMFF94_ENERGY>
47.3477

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18187364320235811631
11370993 144 17273705255842192714
11543360 7 16081376241273761054
11552529 35 17273961605281847526
11796584 16 17458617900286975467
12251169 10 18131638902303269575
12363563 72 18186806898005397251
12553582 1 18342186565332848575
12633257 1 18270694155085340915
12714826 92 18040716918363677877
12892183 10 17274823549372432314
13103583 49 18201453458129148563
13533116 47 18195814196693661443
13544653 18 18334574633533190660
14123255 352 11167940255682360835
14178342 30 18059871532143434931
14252887 29 18059860541279952710
14787075 74 18260548965706434888
14790565 3 17762338419985395972
15209289 33 18333456447493496675
15209294 21 16415474939395206702
15375462 189 18408044000353697715
15475509 84 17988937638831502265
15527383 91 18342744022244897425
17780758 139 18130787806840768290
1813 80 18187378613718220204
18785283 64 18192426592567922536
193927 3 17895202098908634226
19433438 48 18060697308183247111
19862831 5 13117995617526653935
200 152 14779548955022482278
20028762 73 17986952036738190591
20261772 1 18131064957023067854
20281475 54 18335708264402505485
20645477 70 18118669136262002189
20671657 53 16660650660622116556
20739085 24 18342745151916455972
221490 88 18407758136353044188
22393880 68 11819273394798377747
22950370 63 18340779177907310430
231179 274 11959733759015756510
23402655 69 11169900693747258503
23559900 14 17894340099072631932
23622692 88 18202014200891430857
27216 239 11743829292462859543
2838139 119 10807937024665877322
3286 77 18337114578745381217
3737641 26 18197507233672733206
458136 41 17904208370519569773
5104073 3 18199176288492135938
83771 10 18335141994370714517

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
9.34
2.32
1.17
2.17
0.74
0.09
-6.65
3.29
0.23
0
-0.87
-0.09
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.32

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$