51574
  -OEChem-10091909213D

 32 33  0     1  0  0  0  0  0999 V2000
    4.9569   -1.4467   -1.6828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    3.1553    0.9118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.9065    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.7976   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    1.5013    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -1.4258   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -2.8618    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.5319    0.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.5918    0.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7997    0.2917    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.3649    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -0.4864   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -1.8446    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.0803    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    1.1716    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -0.8883   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    1.0417   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -0.4477   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.6123    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    0.8027   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906    2.5024   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    0.6552    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.0606    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -0.5401    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    1.8057    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -1.8515   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    0.7977   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605    0.4149   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.1464   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    2.7247   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125    2.7659   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    3.1423   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51574

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
19
15
18
13
9
16
3
20
10
21
14
6
17
4
11
7
1
8
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.57
12 0.66
13 0.78
14 0.12
15 -0.15
16 -0.15
17 0.28
18 0.18
19 0.18
2 -0.18
20 -0.15
25 0.15
26 0.15
29 0.15
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 -0.57
8 -0.24
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 3 8 9 10 13 rings
6 14 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000C97600000005

> <PUBCHEM_MMFF94_ENERGY>
48.3705

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408599266800731813
10608611 8 18268997655893389808
12403259 415 18335990838748321521
12596602 18 13695881289608179765
12730499 353 18262239924501220659
13464514 151 18262515875854537427
13544592 145 18410578370761512036
14848178 96 18409724054253386289
15238133 3 16443337668214045684
15375358 24 18338229491962740264
16945 1 18340778052341393234
18186145 218 18341061782312830850
193927 3 12319161988991891717
19862831 5 18060415798730486907
200 152 17060340708061600478
20645477 56 18265058109477312152
20645477 70 18060427927950317718
21033648 144 18200881806651229852
21033648 29 18260831531151690712
22182313 1 18264497345714985482
22393880 68 18411412908450419695
23402539 116 18411410731186531748
23402655 69 18272652346323043852
23493267 7 17313112950887986667
23557571 272 18115592689288837616
23559900 14 18272653459310118274
25 1 18260823748955371111
2748010 2 18194698174615546034
2838139 119 18189878848027120317
3286 77 16271923796827049514
4028521 119 18411419526831147901
495365 180 17917421077739197808
56616090 163 18114187372216845591
633830 44 18411970365029568397
7471813 234 16773796970416163056
9709674 26 18271251637561114686
9981440 41 18188758548377395083

> <PUBCHEM_SHAPE_MULTIPOLES>
401.58
10.14
2.77
1.38
1.54
0.94
-0.1
4.51
5.03
-1.08
-0.18
0.6
-0.03
2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.672

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$