70679359
  -OEChem-04192421363D

 34 35  0     1  0  0  0  0  0999 V2000
    4.3902    2.5127   -1.3264 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.7047   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    1.2493   -0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    2.1061    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.0642    0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -0.2780    0.8174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -0.3359    0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9997    1.1491    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    1.1932   -0.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4225   -0.1888   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.8502    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.6024    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -2.2323   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -1.0527   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -1.8381   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    0.2186   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.4213    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    1.2969    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -0.5434    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    1.5875    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    1.7163    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.3462    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -0.4563   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -0.2907   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -1.9759   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.5628    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.5361   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -2.8428   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -2.8780    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.3537   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.8653   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -2.6501   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.3567    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    1.9580   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679359

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
11
9
4
12
13
10
5
3
16
2
7
8
6
17
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.41
10 0.27
11 0.57
12 0.11
13 0.14
14 0.14
15 -0.29
16 -0.12
17 -0.15
18 0.71
2 -0.57
25 0.36
26 0.37
27 0.18
3 -0.65
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.9
6 -0.54
7 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 18 anion
5 5 7 8 9 10 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04367B3F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6309

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260260850583801013
10498660 4 18342178907696660568
11405975 8 18334856108747739714
11796584 16 13254792396078867773
12173636 292 18342729758489747895
12390115 104 17917163710719901009
12788726 201 17755573094637556130
13583140 156 17748830679055689497
13675066 3 13045929223190426930
14123260 362 18411987970222022041
1420 369 10087640411695212333
14252887 29 12540693687525803352
14415576 193 18412263943551276798
14848178 5 11743844616648111732
15196674 1 18411417336629909520
15239154 128 18408324397335788992
15239191 94 10663828481078046636
15342816 4 10231758920339496522
17834072 32 18409733962578836276
17959699 21 18408040714777608192
18186145 218 17385438826201142930
193927 3 11671773923086245533
200 152 11815891254224103403
20645477 56 18411420588278933115
20645477 70 14476957900460766520
20871999 31 18272081742975349271
21503847 285 17967534562875436236
22079108 93 17240208741998224321
22646028 28 10159701295841320440
23227448 37 18334575788905949189
23366157 5 18122345671075548463
23402539 116 18343010078214967326
23402655 69 18412827997448358792
23557571 272 18272658990663824535
23559900 14 18130788898274670694
23596394 208 16845024445848648846
268830 7 17894620474732594468
2838139 119 17170929506796896397
32948 21 18202285784299729554
3472631 163 18408042918269917989
4028521 119 18411132524458400017
42 15 9007064573409861618
474 4 17967813885741124768
5104073 3 18407755949998290138
543358 83 18408888434480419152
633830 44 18113335336531046042
76465 3 10880004536173350308
77779 3 18411136965460092770

> <PUBCHEM_SHAPE_MULTIPOLES>
346.71
10.96
2.36
1.04
1.41
0.54
-0.08
6.22
-2.27
-0.48
-0.47
0.28
0.27
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.801

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$