10767
  -OEChem-05052418133D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.3831    0.0501   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    2.1762   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.5287    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.5751   -0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6634   -0.6168   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.3607    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    1.5422   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    2.0757    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -2.1686    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -2.5419    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.9682   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.3006   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.8718    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.8706   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    0.2444    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.4980   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.9404    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.1634   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.2206   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.1297    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    0.6734    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    2.5311   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    1.1283   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.7186   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.3780    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    2.8531    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    2.5608    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -2.5394   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -3.0325    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.5138    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -3.1912    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -3.1690   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -2.0701    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.7919    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -1.3181   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    0.6780    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.4190   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -1.4285    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10767

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.27
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
3 -0.81
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.28
5 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 8 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00002A0F00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6946

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17986950937093465674
10618630 7 18337112392301462255
11132069 177 18408324358649252977
11471102 22 18060700628208544062
12346177 29 18336259068219815343
12363563 72 18187931754056358515
12382932 28 18343022151373298272
12500047 106 18116986694134416572
12633257 1 18266451019496471186
12932764 1 17749105544009444968
13140716 1 18341328899371886146
13214271 11 18202278087481276716
13296908 3 18343018878808646302
14178342 30 18411698759987878562
14289901 80 17631999936410680688
15885798 251 18264496255437136827
16945 1 18127134297300240877
18186145 218 18337951169681591092
19107657 162 18413668019815661182
19141452 34 18340488975842462391
200 152 17845638339916930885
20281475 54 18335706022766946630
20361792 2 17022907856226955604
20645477 70 17973997651005723583
20871999 31 18259705592605525270
21065199 12 18202562882483271810
21501502 16 18263373623351611868
221490 88 18343586210066721830
22721475 48 18264495146665544259
23419403 2 17980171383126056973
23559900 14 18340477963029097560
23598291 2 17822023016127288244
2748010 2 18342735204734827358
5104073 3 18271517625107121002
81228 2 18187931728497148731
8809292 202 18339364050597277166
9709674 26 18202003179351280374

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.73
2.53
1.09
4.62
0.66
0.19
2.5
-1.26
-2.75
-0.33
-0.3
-0.27
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.609

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$