9796921
  -OEChem-05042417413D

 36 38  0     1  0  0  0  0  0999 V2000
    3.5846    1.3039    1.7936 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   -0.5019   -0.2805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.5347    0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    1.9067    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.8613   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.0678   -0.7126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4318   -0.0494   -1.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7560   -0.6102    1.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6950   -0.9695   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2269   -0.7557    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -1.2844   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -1.7486    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.8413   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    1.3416   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.0561    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.6202   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.1750    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -1.5011   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -0.6035   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    3.2387    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.7726   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -0.4590   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -0.4494    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -2.0079   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -1.6033    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.1423    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -1.9982   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -1.1536   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -1.8605    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -2.7138    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.7018    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -2.3212   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -2.1151   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    3.5572    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    3.9171   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    3.2631    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9796921

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
7
6
8
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
13 -0.14
14 0.66
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.18
2 -0.18
20 0.28
3 -0.56
31 0.15
32 0.15
33 0.15
4 -0.43
5 -0.57
6 0.28
7 0.06
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 5 acceptor
6 13 15 16 17 18 19 rings
8 3 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00957D3900000002

> <PUBCHEM_MMFF94_ENERGY>
63.0158

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408323281108769322
10863032 1 17775566412349708049
11132069 177 18337100254528341185
11315181 36 15357701881981694734
12236239 1 15647052659717329458
12403259 226 18272928294072424890
12403814 3 18272928306377175686
12969540 114 18119798111587579109
13083527 12 17544754985721991675
13214271 11 18413389826141074335
13224815 77 18335138704541758318
13764800 53 18191304879520476661
14142880 1 17970913262827855549
14181834 199 17972316493241547741
14289901 80 17489585679664266603
15309172 13 17989487420198493054
15342168 16 17700965793998798920
16752209 62 17385996248141257523
16945 1 18198908196142966791
17357779 13 18336816563512107933
17844478 74 18342179933971947286
18186145 218 17418368100215556890
18222031 100 18262795297473364447
18981168 100 17416384490522321450
19049666 15 18124315995822267518
19422 9 16128654180168711022
19868273 325 18334298656257186551
19930381 70 17557689545757799729
200 152 15213020461927509674
20510252 161 18041282080008952522
20600515 1 17896056453908545750
21524375 3 17255116749339305533
22802520 49 18128531557778541440
23402539 116 18186801374693720630
23419403 2 14893179302312382398
23557571 272 18334579022842307950
23559900 14 17967807198841321018
2748010 2 18269822160538524876
3286 77 17989204871622084290
474 4 16700310140174111368
5902787 121 17459198541316099427
6049 1 18271521997162268356
6287921 2 18059859536231393860
7364860 26 18050015685826303517
77492 1 15769771355790461154
81228 2 18043257851028138093
90525 40 14620797067725201158

> <PUBCHEM_SHAPE_MULTIPOLES>
397.72
7.49
2.28
1.53
5.39
1.81
0.03
-2.61
1.05
-0.3
-0.28
-0.16
0.3
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.197

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$