43518590
  -OEChem-05032419453D

 27 29  0     0  0  0  0  0  0999 V2000
    2.6385   -2.4009    1.5247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    1.1083   -0.5720 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.9729   -0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.7702    0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.9176   -0.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.7890   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    2.0689    0.4424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -0.1160    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.6956   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    0.0219   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.3101   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    1.3424    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    1.2037    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.9024    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.9780    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.8370   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -0.4989    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.3163   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.6482   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.7752    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.7319    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    2.9217    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.3662   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.0074    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    2.2064   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    2.8241    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    1.6210    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
24
19
18
12
16
17
5
23
14
10
15
7
2
26
20
6
13
25
22
3
11
8
21
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 0.1
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 3 5 6 9 10 rings
6 11 15 16 17 18 19 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02980A7E00000001

> <PUBCHEM_MMFF94_ENERGY>
66.5508

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410568470766994539
10498660 4 18131073714376890672
10616163 171 18342458161895912303
11578080 2 18047433869094709692
12107183 9 17760644772228970178
12173636 292 18200590277177308173
12236239 1 18335420157785072146
12403814 3 18114464470748859037
12553582 1 18057592377646729271
12788726 201 18341889736402630907
13167823 11 18409448068218019034
13583140 156 17968109594487640921
13631057 29 18191587664499486779
13760787 19 18411419492513607562
14386348 63 16272211898584811484
14790565 3 17914064088415191265
15196674 1 18411702067139108948
15442244 35 18119245065453760394
15669948 3 18272927224214195999
16752209 62 18130776872154972479
17492 89 18410575041877969251
18186145 218 17095243600910461778
19050596 39 18335419045678634666
200 152 18335699485336287094
20300324 65 18272091629588982037
20511986 3 18336529565028359540
20645477 56 18201444645014648681
20645477 70 17095793352920246418
20715895 44 17760641469858970877
20871999 31 18273210915726119933
21065198 48 18408601444206531274
21267235 1 18339933700330564591
2255824 54 18113339674585256106
23402539 116 18343581854484567732
23402655 69 18408887326162527116
23557571 272 17775011205811020564
23559900 14 17845375445016546670
23598291 2 18263358110098498194
2838139 119 17244689084716038085
300161 21 18410851040702091048
34797466 226 17417540228116075892
34934 24 18409450254293114664
4214541 1 18342177756402513740
4340502 62 17241343373927235249
474 4 17894917368884679348
5104073 3 18408885113985195730
57096353 35 18409448128363229846
573450 72 18340760477176702434
603831 33 18411129272994408518
633830 44 18187094966136969022
67856867 119 18409720764924856456
7097593 13 18048867512013803642
77492 1 18335417950182555058
9709674 26 18341339932895618822
9981440 41 17326053352971983864

> <PUBCHEM_SHAPE_MULTIPOLES>
359.81
10.03
2.21
1.01
2.53
0.57
-0.1
-2.1
0.99
-0.57
-0.29
0.15
0.2
-2.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.384

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$