39230
  -OEChem-05052403463D

 31 32  0     0  0  0  0  0  0999 V2000
    3.1225    0.9101   -2.6579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.9981    1.2174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    1.8629   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -2.3289    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -1.7554   -1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    1.3456    1.0016 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3600   -0.6658    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    0.4808    0.4917 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7184   -0.1084   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    1.5189   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.8149    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    0.2436   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.4421    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.0900    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.9515   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.4504   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.4415   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.5737    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.4748   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -0.3424    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -0.8667    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -3.6847    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -0.4820   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    3.4366    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.8382    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.9821    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -0.8845   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -0.6371    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -3.7325   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -4.2586    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -4.1115   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
39230

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
23
14
11
18
2
5
10
6
12
24
16
9
3
8
22
13
17
4
7
21
19
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.08
11 0.13
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.63
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.17
4 -0.43
5 -0.57
6 -0.52
7 -0.52
8 0.91
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 15 17 18 19 20 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000993E00000001

> <PUBCHEM_MMFF94_ENERGY>
81.4216

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17203323408093997896
12236239 1 18113907026753477132
12346177 29 18201708570506853965
12363563 72 18127682936364869718
12403259 327 17845924152910804722
12553582 1 18334568040943104888
12633257 1 17775277249376334624
12788726 201 18270133339414447208
13004483 165 16627116780389047951
13140716 1 18270678778585313761
13551218 46 18267864978048437474
13726171 33 17910993366807096044
13911987 19 15069778205329146274
14022347 108 18200052684257258284
16752209 62 18337097965664726453
17349148 13 18272652385352068789
17804303 29 18272934920568912584
17977361 122 18409441471111348603
1813 80 17532660027657387598
18186145 218 11963927296316543628
19049666 15 16771839745118813908
20281475 54 18261670488514205710
20291156 8 18335700602090931674
20600515 1 18202284697225449112
20645477 70 16588031203954006844
21713013 43 15791737403400702242
23366157 5 18049441736251459029
23559900 14 17917724499893718388
23728640 28 18342174466737380379
238 59 15430579749773623554
2838139 119 13684638710716360139
338550 245 18262805034285387878
4340502 62 14548736214382362325
465052 167 18114198431768286689
5104073 3 18272093833223859801
5385378 56 17909557156146010105
559249 180 17970904462660950704
58807428 26 18055085267807169505
5924683 9 17488442204798526847
602551 16 18271806792138052104

> <PUBCHEM_SHAPE_MULTIPOLES>
422.16
9.7
2.9
1.59
3.69
2.15
0.8
3.74
-2.22
-2.17
-0.12
1.6
-0.16
-2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.012

> <PUBCHEM_SHAPE_VOLUME>
237.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$