38877
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.1073    0.0162    2.8012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    2.7399   -0.1112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -2.7410   -0.0829 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -0.0118   -2.2528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.0007    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.0006   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    0.0072    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -0.0052   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    1.2067   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -1.2092   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.0045   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    0.0079    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.2054   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -1.2105   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.0019    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -0.0030   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -0.0103   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    0.0132    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    2.1368   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -2.1429   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    0.0024    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.0041   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38877

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 15 rings
6 6 9 10 13 14 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>
000097DD00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2699

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 17176256863254494253
11725454 13 17462810449666383877
12138202 97 17458063789334044451
12236239 1 17703799101860213302
12423570 1 14818765098495203056
124424 183 17676481744485392536
12500047 106 16225766333015847522
12716301 132 16370720486923632569
13294875 104 17169520022245668905
13464514 151 17460581533628069941
13538477 17 17060343972405544131
13581323 91 15213308563753655281
14115302 16 17703780475093453215
14787075 74 16987417884688736202
14817 1 9027534576347287120
15219456 202 17894355483560752126
15309172 13 18336842969102977106
15375462 189 17489871527144453355
15852999 172 17095246882408199530
16945 1 18410573989509715486
18186145 218 18341899618678520406
18219364 16 18261962945600894830
19010151 120 18201710726675232486
19049666 15 17603868836523895961
200 152 18272649026096838343
20201158 50 18041288690048030106
20510252 161 16443356394202728301
20600515 1 15410614718667687675
20645477 70 18334573495235527734
21639500 275 18339363083908057684
22112679 90 16988295243153968985
23175994 123 18114196211111977812
232386 152 16487252192559924805
23402539 116 18202005404602989678
23493267 7 16950572081916436884
23526113 38 17748833985716322466
23557571 272 16805615749933154135
23559900 14 16805602526398859922
23598291 2 17988369174002123005
23728640 28 15236665038460818435
25 1 18113898221706218221
2748010 2 18050300455227436180
3060560 45 18265313136066597887
350125 39 17473277946935050540
474 4 17701247260533436976
528886 8 18411420626506286562
63268167 104 18343027713429857928
7364860 26 14691138461746361947
77492 1 17703517626915157630
81228 2 16894254799651650162
9981440 41 16768992323756838776

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
5.64
1.98
1.91
1.22
0
1.02
0.01
-2.69
-1.63
-0.23
1.84
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.95

> <PUBCHEM_SHAPE_VOLUME>
187.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$