16693
  -OEChem-05082423113D

 17 17  0     0  0  0  0  0  0999 V2000
    0.8526   -2.4646   -0.2535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    0.0818   -0.0284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -0.2544    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.2360    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.9871   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    1.4113    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.3354    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.0350   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.3634    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    0.1403    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.1728   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    2.3721    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.9880   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    2.2870    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    2.0617   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.4800   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    0.5725   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16693

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.18
3 -0.57
4 0.09
5 0.18
6 -0.15
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000413500000001

> <PUBCHEM_MMFF94_ENERGY>
28.3885

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334015003737318453
12932764 1 17489580135161823273
13380535 76 18409727361541429275
14325111 11 18410012143484442381
14993402 34 18335988661173697853
15310529 11 17240756315499441405
15775835 57 18114749342590870916
161256 15 18198066867504609687
16945 1 18342457045372687505
19026448 4 16081083788434533457
193761 8 17907861699913355185
20645476 183 17897174717511300766
20645477 70 18268987588854194423
21040471 1 18413388743756444626
21501502 16 18125727785921398313
23235685 24 18410290332858540469
23402539 116 18272365425591546236
23402655 69 18197480858979883773
23463225 33 18335415734137666386
23552423 10 18193281797232366983
241688 4 17544199276940408922
2748010 2 17979913036331573929
369184 2 16805318907378802761
5084963 1 18201726106837126688
528862 383 18263075539725850531
528886 8 18411980303626024035
53812653 8 18410300219694122180
7364860 26 18057884636927292438

> <PUBCHEM_SHAPE_MULTIPOLES>
224.25
4.67
1.91
0.77
1.96
1.02
-0.02
-1.02
-0.2
-0.58
-0.18
-0.38
-0.06
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.148

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$