64962518
  -OEChem-04192422233D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.2955    1.9218   -1.9860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    1.6781    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -3.0886   -1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -0.2662    0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -1.1436   -1.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.1786   -0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4281   -1.7323   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9774    0.8068   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    1.5736    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    0.5379    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.0520   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -2.4152    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    0.3080    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.5790    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.6420    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -3.9194    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    1.3110   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -0.1602    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    1.8458   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.3746    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    1.3776    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -0.7546    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -2.1184   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.2685   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.5207   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    2.1552    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.3430   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -2.0402    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.2189    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    3.2806   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.1644    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    2.0737   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    1.2168    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    0.0590    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.0521    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -4.3384    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -4.3941    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -4.2009    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.9217    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    2.6283   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    0.0138    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    1.7948    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962518

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
49
23
29
28
42
19
2
30
31
48
34
10
26
8
25
37
38
17
11
21
46
16
4
51
15
36
32
47
40
39
35
13
3
12
45
20
9
44
14
41
18
50
6
43
27
7
5
22
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
11 0.57
13 0.12
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
27 0.37
3 -0.57
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
5 -0.73
6 0.36
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 9 14 15 hydrophobe
6 13 17 18 19 20 21 rings
6 4 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03DF3FD600000001

> <PUBCHEM_MMFF94_ENERGY>
81.6252

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16376318964035225562
10871710 139 17109615601071413172
11543360 7 14117798041843806800
121448 382 18266158695137302879
12403814 3 17968649548722097868
12788726 201 17907843347671645562
12839892 36 18187637016489618387
12892183 10 17022895753194024144
13004483 165 17477756253162495706
13134695 92 17398369954500565439
13140716 1 18409452448984616291
13583140 156 17386827517966597276
14178342 30 17968392160633711233
14787075 74 18200595920869557449
15309172 13 18410570695370435609
16945 1 18115314517273859478
1813 80 16411274628973478862
18186145 218 18059863852499336204
19049666 15 17755302271442800861
19765921 60 18342730797924249739
19784866 34 17917989473083617328
204376 136 18272089421938992044
20600515 1 16805615776114667861
20645477 70 18126562319842547869
21033648 29 18336527379412934072
21524375 3 18340476846163215310
21731228 192 18410007762617677162
21756936 100 17680154264242768460
22182313 1 17913517841383134310
22224240 67 18339084886634862097
23227448 37 18045788050796432916
23419403 2 17766044645569021987
23557571 272 16879077326257843469
23558518 356 17908689971371422665
23559900 14 17605850109596615687
25 1 18202284692908927800
2748010 2 18117585996838970843
4340502 62 18341900671473022129
474 4 18131072623333891288
5845 1 12036556541843179634
621550 34 18261676961462866229
633830 44 18059303067019742309
7097593 13 17895182372851753184
7364860 26 17973443196286571819
81228 2 17761751254493682578
81539 233 18340485573636942157
84936 31 18057890151722829605
9862522 239 18337092549520873804

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
7.39
3.61
1.56
1.82
3.63
0.37
-7.44
-2.89
0.88
0.33
0.03
0.36
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.366

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$