70966989
  -OEChem-04182400443D

 41 41  0     1  0  0  0  0  0999 V2000
   -5.4319    0.8767    0.1847 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9742    0.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.2010   -0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2011   -1.2784   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6572   -0.8346   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    1.0708    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -0.7334    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -1.3739    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -2.5409   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -1.8974    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -1.1622    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    0.1939   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    2.9188    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.6949   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -0.6637    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    0.6924   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    0.2637    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    0.1027   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.5784    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -1.6355   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.0930   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    1.6147    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.7242    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.5873    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -2.1874    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.2904   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -3.2244   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -3.1028   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -2.7164   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.1050    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -2.2726    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -1.8857    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.5333   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    3.5807    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    3.5389    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    2.3873    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    3.2958   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    3.3663   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    2.0102   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -1.0073    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    1.4097   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70966989

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
11 -0.15
12 -0.15
13 0.27
14 0.27
15 -0.15
16 -0.15
17 0.18
2 -0.81
32 0.15
33 0.15
4 0.14
40 0.15
41 0.15
6 0.27
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 cation
1 9 hydrophobe
4 3 4 5 8 hydrophobe
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
043ADECD00000001

> <PUBCHEM_MMFF94_ENERGY>
41.1161

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18115582643824796410
10608611 8 18334577953864845685
11405975 8 18408609171353727179
12403259 415 17821721707513863517
12403260 363 18411695478997023479
124424 183 18186802431049966451
12507557 5 18411700963364331643
12507560 18 17968944071809239938
12507560 40 18261116330548788907
12616971 3 18060136544847928519
12633257 1 18336842896267901187
13134695 92 18272080579076122240
13140716 1 18412261774345041419
13294875 104 17915736686108072664
13922767 16 18412545392378375546
14178342 30 17835510901569852248
14466204 15 18194960734218532257
14866123 147 16461914694185558986
15219456 202 18334580182789186041
15238133 3 18192725444401596405
15295992 7 18335709334144534193
15653759 3 17894351072708603299
16945 1 18271816678683671839
17804303 29 18041285382823238663
18175812 5 18260272962381201663
18186145 218 18059027179800271293
18785283 64 18335431191561434309
192875 21 18059859432772117833
20671657 1 18340486789308034676
20681677 76 18262238949285305011
21029758 27 18335422314549764398
21041028 32 18342175505861217352
21501502 16 18197775703013308942
21524375 3 17694787719829721420
23175994 123 18338239237132719542
23184049 59 18342452621677880282
23402539 116 18113896018968614559
23558518 356 18192987351486720550
23559900 14 17894916247502550231
2748010 2 18335138738817081517
3286 77 18407761426065715527
350125 39 18196936788721480814
351380 180 18408882911020412835
474 4 18202281411759317331
495365 180 18341890805653730461
5104073 3 18410864291393475475
6049 1 18040148530739073093
69474 34 18270665512259277898
7364860 26 18340485660000537720
7495541 125 18113347400767028915
81228 2 17763758593991764722
9971528 1 17845940615399371118

> <PUBCHEM_SHAPE_MULTIPOLES>
346.74
8.56
2.86
1.15
5.34
1.62
-0.01
0.15
-1.69
-3.72
-0.06
-0.06
0.2
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.472

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$