146149813
  -OEChem-06142410143D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.7004   -3.4519   -0.1655 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -3.5522    0.4808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.1076    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -1.6793    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -0.8798   -0.7494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.9118   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    1.3762   -0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    1.3014    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -0.3383    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.5710    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -0.1378   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.9570    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -0.7729    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.9243   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.9927    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.0496   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    2.0833   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.0291    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -0.6001   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.0991   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    3.5530   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.2017    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -2.3155   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -2.3681    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122   -0.4604   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.1238    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.6721    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.9319   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -0.5689   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    2.4434    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    2.5876    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -1.8424    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -0.3294    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    1.8179   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    1.2944   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    2.9300   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -1.0618   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    4.0400    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    3.9252   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    3.8567   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902   -1.2535    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -0.3363   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  3  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149813

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.09
11 0.09
12 0.3
13 0.2
14 0.32
15 0.57
16 -0.15
17 0.01
18 0.23
19 -0.2
2 -0.19
20 -0.15
21 0.18
22 -0.15
23 0.19
24 0.19
25 -0.18
3 -0.57
34 0.37
37 0.15
4 -0.21
41 0.15
42 0.18
5 -0.21
6 -0.73
7 0.05
8 -0.57
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 3 acceptor
1 6 donor
3 7 8 17 cation
5 7 8 16 17 18 rings
6 16 18 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
08B611B500000002

> <PUBCHEM_MMFF94_ENERGY>
28.6574

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18267587901239966567
10366900 7 17488730173960967712
10411042 1 18193278727085793383
10616163 171 18410291419385104575
10675989 125 17040349112726292452
10940486 97 18261116253113472660
11045977 3 18131060529296797008
11112241 14 16556465405735470408
11524674 6 17632571635112602150
11578080 2 13685192872897849753
117089 54 17899708039499845555
11756154 67 18194123138598442583
12104220 1 17775012250337315816
12422481 6 18196678335682009595
12633257 1 18200889451766571067
12645989 146 18127974315858730550
12838862 33 18266158587499369605
13140716 1 18339088198255035451
13402501 40 18343584027400565166
13631057 29 18409448098546495194
14420673 8 18411985753802703898
14617045 38 18410577240773604379
14765038 42 18128268795663110272
14866123 147 18410577297478968307
14931854 50 18338224973451371535
15042514 8 18336265751959236481
15196674 1 18411135883191455736
15230672 131 18119245057080525770
15880784 105 16056016039828335700
16110190 28 18341054115780175144
16120349 21 18340215167492801115
17492 89 18120374525862338363
17913733 40 17057787784540047296
1813 80 17314782104608557733
20511986 3 17749378218830203296
20775530 9 18338789134464361163
21267235 1 18410015472110594035
21403212 168 18129392527666659257
21792961 116 17632583700788734862
21796203 349 17901143915685394753
23559900 14 18342165683534970216
23569943 247 15050895145304309716
329604 57 18410016572233774886
335352 9 18410007733170123853
3882209 13 17118565587198958214
445580 160 18343589517196970790
508706 21 18340471340226164459
5486654 36 18411145770338124889
56633871 153 18124602139845712747
59567204 34 18410576193629700718
6371380 46 18271517590394681921
6823239 73 18342450482937063904
9709674 26 18341040930299524945
999808 66 18041011638929878475

> <PUBCHEM_SHAPE_MULTIPOLES>
469.17
14.92
3.69
0.88
30.83
0.7
-0.13
5.09
1.55
-6.39
-0.09
0.35
-0.27
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.265

> <PUBCHEM_SHAPE_VOLUME>
265

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
