44101
  -OEChem-10171906223D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.9175   -2.9116   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -2.2849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    2.1921   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.9559    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    0.7475    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    0.9005    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -0.3881   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.6179    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.9868    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -0.6772   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.3126    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.7273    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.4178   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    2.6934    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    3.0108    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.5590    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.2601   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 15 rings
6 7 9 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000AC4500000001

> <PUBCHEM_MMFF94_ENERGY>
34.2325

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271796879084676367
10608611 8 18411416236907713856
10616163 171 18339927146332063118
10967382 1 18410574023985582822
11132069 177 18267017434940036280
11471102 20 18410571829373293772
11578080 2 16986579013051299347
12251169 10 18410575119038648050
12403259 226 18409725127910548021
12500047 106 18411414016377823904
13140716 1 18338515235804283184
13380535 76 18341612581729775759
14144814 61 18410292510348904880
14178342 30 18265600152031005576
14325111 11 18410856559692913856
14866123 147 16975062320377333746
15196674 1 18410856533885868517
15219456 202 18411700980306765204
15420108 30 15467773642412913224
15442244 35 18339079289875561626
15536298 74 18413670206006521936
16945 1 18338516451301113604
17492 89 18410855464476818571
17804303 29 18339084787375704302
18186145 218 17967810505316857340
19591789 44 18409449150771401651
200 152 18131623496450881157
20510252 161 18343586239783392025
20645477 70 18411980256402983150
21267235 1 18410582802825142658
21501502 16 18411136948169187412
221490 88 18408893940322622074
2334 1 18338799025937171076
23366157 5 18113619002246707820
23402539 116 18342449387904948023
23402655 69 18341610404018183789
23463225 33 18410012122167731580
23557571 272 18200886157231567740
23558518 356 18115871965421796962
23559900 14 18270677572321885154
2748010 2 18410857706501591748
335352 9 18194401091384342332
34934 24 18267297806073293374
350125 39 18410579453246452553
3545911 37 18411138077909181484
4214541 1 18410573967976947649
474 4 17241895487303972780
5104073 3 18410855434400699905
633830 44 17240491277373251928
69090 78 18411979187198459439
7364860 26 18413670227782025810
74978 22 18410575076315867370
77779 3 18410294700792892137
7832392 63 18410854365302138332
8809292 202 18262521518977769698
9709674 26 18412267250307174030

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
7.82
2.8
0.62
0.44
0.82
0
-0.28
0
0.46
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.026

> <PUBCHEM_SHAPE_VOLUME>
199.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$