750202
  -OEChem-04242419163D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.5315   -0.8628   -2.4571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -2.0831    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    2.2030   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    1.7420   -0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.0341    0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.9189   -0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.5381    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -1.5507   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    0.5964   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.2219    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -0.8720    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.4314   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.2430    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.2130   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.0238    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -0.5632    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.4600   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.2314    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -0.0177   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.2109    1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    0.3179    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.1191   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -1.8513   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -2.4805   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    1.2820    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.0612   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    0.1301   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -2.1586    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -1.4800    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.5583    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.9243   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -2.0990    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106   -0.3093    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.0717   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    0.4723    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1533    0.6625    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
750202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
11 0.62
12 0.69
13 0.03
14 0.62
15 -0.18
16 0.03
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
4 7 8 9 10 hydrophobe
6 16 17 18 19 20 21 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000B727A00000001

> <PUBCHEM_MMFF94_ENERGY>
93.1549

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18130782404120121159
10369192 42 17028272545622142396
10906281 52 18338529646295488072
11471102 20 18408041822799847912
11796584 16 16443059465743685922
12236239 1 17989771086172611235
12553582 1 18409729526225863554
12670546 56 16702018638977153243
13140716 1 18336265764142837154
13224815 77 18342172293130182282
13533116 47 15913054157792832943
13675066 3 18131072632102914163
13760787 5 18408039615371287134
14289901 80 16558741364798353490
14294032 229 16772962390353122161
14386348 63 17748829626488027625
15196674 1 18336549424983172241
15653759 3 17022903471334183059
15788980 27 18407757027887335471
15848702 151 18060146392358911087
16945 1 18408601448686179866
17349148 13 18411130338087938011
1813 80 18340215102403491012
18186145 218 18113615715837285498
18785283 64 17533233087252018221
19141452 34 17847059969522964239
200 152 18343861113247499929
20511986 3 17917132962278856233
20645477 70 18408322202723460934
21033648 29 17531512261349439125
21267235 1 18337964414859779954
22094290 60 15357696388196127583
23175994 123 18113343003153054069
23184049 59 18410860970597719331
23402539 116 18341887502765883654
23557571 272 14620523319357785275
23559900 14 16081359705423181994
26918003 58 17894631452368310163
2748010 2 18118692255833852274
34797466 226 15625944312643684136
34934 24 18337950212019902568
474 4 18339643442166572866
5104073 3 18337393841576617051
602551 16 15985095349144747103
633830 44 18411422825376814678
7495541 125 16950571003462738732
77492 1 17989487441968358123
9971528 1 18131070411926555778
9981440 41 16978124983983112673

> <PUBCHEM_SHAPE_MULTIPOLES>
406.47
10.19
1.76
1.42
1.23
0.45
0.3
-0.42
-0.72
-1.63
0.28
1.23
-0.5
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.42

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$