4906
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -0.1302   -2.6402    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0911   -0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -0.3285   -0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -1.4855   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    0.0986   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.5597   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -1.5755    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -1.9032    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.0176   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.2331    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    2.4786    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.9887   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.5202    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    2.2886    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -0.7015   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483    0.5529   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -2.1411   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -0.1482    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -0.5292   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    0.1585   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    1.6748   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.8588   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.8368    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -2.0931    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.1572    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.4765   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    2.4773    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    2.1877    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    3.5080    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -1.9630   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    2.4927    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136    3.1827    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    1.9242    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    2.5990   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -1.4514   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    0.7772   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4906

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.14
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
2 -0.9
20 0.36
26 0.37
3 -0.55
30 0.15
31 0.15
35 0.15
36 0.15
4 0.33
5 0.27
7 0.57
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 cation
1 2 donor
1 3 donor
6 9 10 12 13 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000132A0000000B

>  <PUBCHEM_MMFF94_ENERGY>
41.4076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413108368091375980
14123255 52 18409730703041413596
14787075 74 18191588760169652379
15196674 1 18413109484809155724
15342168 16 18041288741392530884
15536298 74 18343304773164520148
15669948 3 18202274806205468591
15775835 57 18410580560878373676
15848702 105 18338800129986385568
17959699 21 18188481364342531781
18186145 218 18336265656668135502
19050596 39 18337389327518651827
20449540 30 18340769230816261453
20559304 39 18266737983256983834
20671657 1 18408038499139050914
21524375 3 18408324397831739238
21652331 79 18411421713033181861
2255824 54 18189898621745580634
22854114 111 18334295336236813168
22959321 54 18410294743953522708
23402539 116 18343860039584700158
23557571 272 17059475448482843434
23559900 14 18057321686905254062
351380 180 18343302595985346676
474 4 18040722514774779196
5104073 3 18334298626456095345
526903 126 18268994361363511768
537710 114 18341894078271279433
57096353 35 18342168977716149551
58051976 378 18271524204379910846
6333272 397 18335703896541941600
7097593 13 17757827827781580635
7364860 26 18339362951270577662
9981440 41 18264483069818914906

>  <PUBCHEM_SHAPE_MULTIPOLES>
313.44
8.11
2.75
0.86
0.73
0.23
0.09
3.26
-1.1
1.65
0.63
0.35
-0.05
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.938

>  <PUBCHEM_SHAPE_VOLUME>
185

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
