70784819
  -OEChem-05092411103D

 48 51  0     1  0  0  0  0  0999 V2000
   -0.9957   -2.0908    1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.5988   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.6817   -0.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -0.4336    0.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.7205    0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9246    0.5970    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.2596   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    1.6793   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -1.8201   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -1.3712    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631    0.9964    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326    2.7455   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.3459    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -3.1563   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -0.6613   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.1269   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.7094   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.5854    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.1096   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428   -0.5240    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    1.4868   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    0.2196    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    2.2304   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    1.5968    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.9962    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.1681   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.2729   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    2.2832   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    2.1574   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -1.9162   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.5708   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534    0.3776    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    3.6931   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227    2.9617    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -3.1839   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -3.9398   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -3.4274    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.9280   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377   -2.1319   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    1.5267    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3019    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    0.6768    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -1.5962    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    1.9995   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243   -0.2736    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    3.3023   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    2.1758    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70784819

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
22
17
9
7
30
12
20
23
11
24
21
19
18
4
25
1
6
10
27
26
3
14
28
8
31
15
29
32
16
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.71
11 -0.15
12 -0.3
13 -0.15
15 -0.24
16 -0.2
17 -0.15
18 -0.15
19 0.26
2 -0.66
20 0.05
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 0.05
33 0.15
34 0.15
35 0.15
39 0.15
4 0.05
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 0.48
6 -0.33
7 0.3
8 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 3 cation
1 4 cation
5 3 6 11 12 13 rings
5 4 15 16 17 18 rings
6 2 3 5 6 7 8 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0438173300000002

> <PUBCHEM_MMFF94_ENERGY>
55.7955

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260554419703393513
10411042 1 17834114530604521099
10493431 412 18335987472137598109
10595046 47 18336542845594720362
11101153 10 18122341551826826221
11595378 159 16950553347042563252
12107183 9 18190449460202282242
12403259 118 18338227280423471160
12403259 415 18343312478662903342
12403260 363 18262796414444157238
12596602 18 15574723520735865340
12633257 1 17240767323875076940
12670546 56 17822561794432158658
13103583 49 12324521978705476925
13402501 40 18410011022577606080
14251764 38 18263648531671571132
14251764 75 18125729981067165505
14950920 106 13479433642725392533
15196674 1 18410574011406785548
17349148 13 14057009308060934456
17980427 23 18187087294718548558
18608769 82 18341053008396265283
20715895 44 18340207393253997728
21236236 1 18410854403856526239
21304303 282 13769856410893004079
23227448 37 18411702088861989053
23402539 116 18260260884595652638
23559900 14 18199470965898367510
2838139 119 18342168956194106268
2916195 48 18408604738409517633
3472631 163 18337952294873488509
350125 39 18199750409043700043
3680242 22 18261957323921656736
4073 2 18114468946210237914
5104073 3 18187367597090410243
5283173 99 18412263952114682058
5718773 13 8213843869956801073
5969126 39 18199180879712682223
6700243 42 17551834659261932470
7808743 9 18409726253429096705
9981440 41 18334017211050426666

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
13.93
3.05
1.05
9.96
0.23
-0.04
-8.96
-1.38
-2.95
0.34
-0.1
0.15
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1079.437

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$