42841
  -OEChem-10171906163D

 21 23  0     0  0  0  0  0  0999 V2000
   -4.1770    1.9455    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -1.2351    0.0024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -0.3071    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.6489   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.4289   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.5501   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.9364   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.7500   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    1.3239   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.6160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.4811   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.0696   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    0.8056   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -0.5728   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.3256    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    0.0055   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    2.3958    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.6478    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -2.5548   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1011   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.1525    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42841

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 0.18
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.28
7 0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000A75900000001

> <PUBCHEM_MMFF94_ENERGY>
31.2901

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411691076112297587
10608611 8 18411416232602151601
10967382 1 18410575131923582406
11132069 177 18411416189683912832
11471102 20 18410571833610323222
12032990 46 18410578413283916778
12236239 1 18040154003292071578
12403259 226 18340198682670087193
12403259 415 18273209828767468200
12507560 40 18271520991997749824
13214271 11 18412823569263171853
13288520 33 18412547613003068206
13380535 76 18411138021795226703
13675066 3 18202560700750622546
13690532 89 18409729573549391194
13862211 1 18410851087957488686
14144814 61 18409728456472746528
14325111 11 18410575097585137921
15042514 8 18194686097352580515
15196674 1 18410573993979022400
15219456 202 18271812285000511439
15442244 35 18266457599022527338
15536298 74 18342457084270103224
16945 1 18266459806445657345
17802600 8 18411133662355766576
17804303 29 18411420618074789300
18186145 218 18335699412269089140
18522853 276 18341894108393826008
200 152 18060416923748135399
20510252 161 18343867719044377577
20645477 70 18058449811610502502
21267235 1 18410301332037917251
21501502 16 18409446985754086245
221490 88 18264776630490542106
23402539 116 18343576335050620221
23402655 69 18342453707988095301
23463225 33 18408040710698723844
23557571 272 18201727257650959415
23559900 14 18270961224831430998
2748010 2 18411139164208762453
335352 9 18266741277095765620
350125 39 18410577318215332649
3545911 37 18411983520846958281
4214541 1 18410856551218900385
474 4 17096656602723841292
4990 188 18202572761018751038
5104073 3 18410291410758215120
69090 78 18272086140657935031
7364860 26 18196653995279546006
77779 3 18410294713498270572
8809292 202 18188494695330142226
9709674 26 18411987965748083463
9981440 41 17180812273521204184

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
9.26
1.88
0.62
2.28
0.31
0
0.07
0.01
-1.21
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.621

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$