86418
 OpenBabel05082101313D

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.2038   -1.1016   -1.1726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -2.0149    0.8328 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3198   -1.5382   -1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    1.0233    0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.2285   -0.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.5846    0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -1.4245    0.0644 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6229   -0.9820   -0.9663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    2.2808   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    0.5507    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    2.3346   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    0.5393    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.1577    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.5469    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.5951   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.1683    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -0.5892   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    2.3169   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    3.1120    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.3179    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.3426    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    3.2971   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    2.1914   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -0.6821    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    1.1399    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.9399   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    0.4635    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
86418

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
16
31
52
40
60
14
50
29
33
54
47
46
3
56
61
59
32
51
55
15
49
2
10
53
48
45
39
30
44
34
37
13
57
65
63
25
12
7
43
38
23
66
28
4
18
5
62
9
8
64
19
24
22
6
41
21
26
35
42
36
27
11
20
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.51
11 0.25
12 0.55
13 -0.14
14 -0.15
15 0.16
16 -0.15
17 0.49
2 -0.52
24 0.4
25 0.15
26 0.15
27 0.15
3 -0.52
4 -0.79
5 -0.7
6 -0.45
7 1.04
8 -0.62
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 6 donor
1 8 acceptor
4 4 5 6 12 cation
5 4 5 9 11 12 rings
6 8 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001519200000010

>  <PUBCHEM_MMFF94_ENERGY>
50.2841

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18260277326289208716
12202030 40 18059845164843209385
12553582 1 18114460149821647731
13296908 3 18130499777917926400
14251764 30 17896902004579669491
15375462 189 15410890765090461810
17357779 13 18197755865075950471
17844478 74 18202561778507988392
18186145 218 18270679766976255744
19141452 34 18131069381308854855
192875 21 16009020692475083652
19422 9 14117503360069325680
200 152 16226043401081786338
20300324 65 18040444261113120260
20645477 70 16987985103855694612
20693207 138 18202005426067257020
20871999 31 18259983756341863517
21061003 4 17632573863994796081
21713013 43 18342181033763059220
221490 88 18202565064732846258
22620623 9 18337942425075617637
23402539 116 17967816024882602078
23557571 272 18337942446181565584
23559900 14 18266168445129445226
2871803 45 18411692197125323983
3268164 11 17967531251123205540
4921388 177 18337395928677644397
57096353 35 17240483602566978258
6049 1 18272926111949749776
633830 44 15865213269213466538
7615 1 16733812100253083624
77492 1 16733259050120021888
81228 2 18261669286319456481
83771 10 18201442505772606811

>  <PUBCHEM_SHAPE_MULTIPOLES>
315.08
8.46
2.04
1.34
4.71
0.32
0.05
-4.86
-1.88
-2.59
-0.52
0.41
0.11
1.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.954

>  <PUBCHEM_SHAPE_VOLUME>
182.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
