4961965
  -OEChem-06192423193D

 28 28  0     1  0  0  0  0  0999 V2000
   -4.6650   -1.2342    0.3777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -0.5745   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    0.5881    0.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.8027   -0.8042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2409    0.1541   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    2.2990   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.1483    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.1759   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.9049    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.1187   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.7738   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.3072    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.2949    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.0323    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.3455   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.4757   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    2.7004   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.9197   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.0866    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    2.2042    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    0.5776    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.7618   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.9425    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -2.8169   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    0.8828    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.8371    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    0.6791    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.4981    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4961965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
34
25
62
63
33
27
67
13
11
55
50
37
40
44
29
52
38
2
30
14
59
24
60
69
31
19
42
8
36
58
23
51
28
47
57
39
53
68
18
66
3
49
4
48
16
12
6
45
64
56
9
35
65
22
46
26
32
15
5
21
54
17
7
41
20
10
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.57
11 -0.15
12 -0.15
13 0.35
14 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
3 -0.66
4 0.44
5 -0.14
7 0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 5 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
004BB6AD00000001

> <PUBCHEM_MMFF94_ENERGY>
40.7879

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18334298634476368835
10922049 32 9367342661017124061
11132069 177 18058995247003521958
12251169 10 17203890768799146403
12382932 28 17561366192608662503
13296908 3 18187361008699852053
13549 16 12540687111456164810
13705890 14 18040995176182932683
13764800 53 13326853348744200079
14252887 29 18335424577359329986
14350558 41 18336272318120206715
15375462 189 17989203789221805883
15422964 175 18334300833710958919
15501101 241 18342452660216489408
16945 1 18271800267729509348
17834072 14 18260821588265126509
17844478 74 18339073796739036132
18186145 218 15140966170819418965
200 152 17773574079752246780
20361792 2 18041007219234392013
20645477 70 17896601868022271675
20671657 53 17894911832307850901
20871998 22 18335424538672793774
21119208 17 13190336876906282211
21296965 67 18187363225029843645
21501925 9 18408887360337454171
21524375 3 9655578495755641005
22445834 79 18059859411244630722
231179 274 10015592691908261467
23402539 116 17895185576401327592
23557571 272 16370998641763718149
26918003 58 18412541003132886835
2748010 2 18054494817293826046
276578 36 13758358851707075900
298252 57 11818992989158059169
3082319 5 13551193285848690307
31174 14 18341886407675940792
4990 188 10809340040299640737
549884 4 7781511499593764854
633830 44 9583524209137716083
6442390 28 11671772802063169941
76465 3 17895746293230647170
81228 2 17897443887212049220

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
6.88
1.79
1.19
4.56
0.38
-0.09
-4.04
-1.61
-0.5
0.37
0.29
0.28
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.835

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
