70484934
  -OEChem-04262407263D

 24 25  0     1  0  0  0  0  0999 V2000
    1.1998    0.8218    0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    0.9077    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    1.3592   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -0.0118   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    1.9965    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -1.2858   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.1503    0.6724 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0888    0.0788    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -1.9882   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.3008    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.7619    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -1.9614   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.0832    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -1.2773   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.8704   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    0.7955    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.2987    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -1.8138    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -3.0410   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.8242    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -3.0226   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -1.8448   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    1.3754   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.4781   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70484934

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.29
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 0.66
16 0.63
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.5
24 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.03
7 0.48
8 0.08
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043383C600000001

> <PUBCHEM_MMFF94_ENERGY>
44.9332

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18336831879370701352
10608611 8 18338511941928467673
10980938 120 18340204098676205283
11471102 20 18411975832422799887
11543360 7 15123215680606844777
12173636 292 18412821391609199399
12491281 212 18409732880326134187
12644460 14 18115028489769095570
13380535 21 18412269436556212915
13380535 76 18410854369206942907
13705890 14 14692563351337638836
14252887 29 10953734483228882168
14325111 11 18340764849891019219
14415576 193 18338798897088106831
14897335 6 18411697690446257946
15196674 1 18340765949323616595
15536298 74 18343302526949345758
15775835 57 18411419518341427014
16945 1 18197488734841939851
18186145 218 18265333911108205783
200 152 12679469685544048916
20233049 118 18342454859413948520
20523700 14 18413107285833074102
20645476 183 18336549412093385486
20645477 70 18341611452021988879
21501502 16 18411128139144258211
21524375 3 18335417984537051074
22854114 111 18261112928665716818
22926399 65 18342740753832670896
231179 274 17749381551212914380
23402539 116 18201431528406001388
23402655 69 18201146664620856029
23463225 33 18337948983005394667
23559900 14 18056758737273943334
25 1 18411697668897516522
2748010 2 18341898493344847751
449060 62 18412826858833729955
474 4 17822295716517448188
4990 188 17561088003107684756
5104073 3 18410854313772931851
537710 114 18341894086871620689
57096353 35 18272358785640412069
58051976 378 18412543223514836813
633830 44 18198624333343813991
7364860 26 18270963428107611782
76465 3 10015582770481151005

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
7.38
1.95
0.77
1.26
0.51
-0.1
-3.66
-0.56
0.07
-0.14
-0.36
-0.12
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.68

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$