23274734
  -OEChem-04162402363D

 26 27  0     1  0  0  0  0  0999 V2000
    2.7245   -2.2156   -0.0162 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.5791   -1.5173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    0.6502    0.8166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.3427    2.0289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.2870    0.7774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -2.1645   -2.0910 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    2.4503   -0.9800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -1.0650    0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9103   -0.2215   -0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9108    1.0208    0.8824 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6079   -0.2679    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -0.9015   -0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0497    0.5466   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    1.1726    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.5427    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.4338   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.3370   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -2.1196    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.8771    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.6688    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.2147    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.0156   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -0.2473   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.0299   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.0368   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    3.3019    0.1633 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 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23274734

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
7
14
13
9
12
6
16
3
8
10
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.14
12 0.29
13 0.58
14 -0.28
15 0.58
16 0.29
17 -0.01
2 -0.29
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
016324EE00000001

> <PUBCHEM_MMFF94_ENERGY>
88.659

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18268981003809317500
10948715 1 18122329199406002212
11578080 2 17415532541073575417
11680986 33 18265894644948088552
12423570 1 15811975379377729083
13024252 1 17458338667203824929
13299463 15 18057019510122418414
144361 1 18053930762948435237
14614273 12 18341888627720280568
14817 1 11575185541795923977
15852999 172 18125704700145167249
15881359 60 17914616055645859079
15906896 17 18337373968958103549
16945 1 18261972802550891096
18981168 100 18260549983091776020
20511035 2 18267302023873486044
20525323 117 18336252514121067360
21524375 3 17907281174843391733
22344851 12 16303465293334798545
22344851 262 18263070051211229388
22802520 49 18339079263979189716
23402539 116 18115857663428432520
23419403 2 14878289157566504153
23559900 14 18268423539578912850
2748010 2 18265901250444395828
528886 8 18122353633680287720
68250623 7 18263385632027047160
81228 2 18186525405996874489
9999458 23 16881063022260771069

> <PUBCHEM_SHAPE_MULTIPOLES>
362.94
4.26
2.72
1.84
2.16
0.05
0.25
-0.09
-0.63
-0.98
0.89
-0.73
0.28
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.15

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$