796857
  -OEChem-12012212543D

 22 22  0     0  0  0  0  0  0999 V2000
    4.4518    0.4041   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -1.1033    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -0.2919    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    1.0065    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.3567   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.5367    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    1.2402    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.1231   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.1755   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    0.3956   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.0397   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    1.1501   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    1.8634    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.3756   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -1.5616    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.2557    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -1.9565   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    1.4258   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    1.1164   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    1.0223    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    2.1268   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    1.3571    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
796857

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.14
11 0.49
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.45
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000C28B900000001

> <PUBCHEM_MMFF94_ENERGY>
28.9872

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988927747225678934
10608611 8 18409163337888213017
11062470 55 18410575071778177034
11401426 45 18273490182989413600
11471102 20 18412823556003762396
12500047 106 18334289873291789127
12932764 1 17203316819566277273
13380535 76 18410294735152981370
13922767 16 18342734130850740744
14144814 61 18272091569633376987
14325111 11 18410573998421448923
14415576 193 18408888455348711356
14911166 2 18342466954347451860
14993402 34 17346878948766377060
15442244 35 17981328884895419633
18186145 218 18336549322194172295
190213 19 17704073992868349979
200 152 17988918973092659853
20201158 50 18409732850198091963
20279233 1 18187369822352766003
20606313 2 18412544301672947188
20645477 56 18187644674933141309
20645477 70 18271524178731809783
21119208 17 17775284958552538621
22485316 2 18334292050513121635
23402539 116 17894341189904322924
23402655 69 18343299241241264229
4990 188 18059867164040181214
5104073 3 18410011026877251491
77779 3 18410294705393613167

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.11
1.34
0.62
4.65
0.06
0
-1.25
-0.47
-0.14
0
0.04
-0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.488

> <PUBCHEM_SHAPE_VOLUME>
135.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$