35960
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.1022   -2.5500    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    1.6658   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -1.0464   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.7565    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.2151    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.9118   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.4544   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.6095    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.5172   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    1.3880    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -3.4290   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    2.2676    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.7974   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -1.2233    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    2.5830   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    2.4454    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.9830    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -3.3539   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -3.2035   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -4.4530   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    2.9629    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    1.5030    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    2.8264    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919    1.3755   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.2433   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
35960

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.18
11 0.28
12 0.28
13 -0.3
14 0.15
15 0.15
16 0.15
17 0.45
2 -0.36
24 0.15
25 0.15
3 -0.53
4 0.03
5 0.08
6 0.08
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00008C7800000003

>  <PUBCHEM_MMFF94_ENERGY>
56.0594

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265894644731836828
12716758 59 18340484568962942992
13140716 1 18265046947068215634
13380535 21 18338244747391033481
13380535 76 18335415717015793441
14817 1 11509075205778155762
15669948 3 18191020312858103972
16945 1 18194396916897786776
193761 8 18265894661991073947
20510252 161 18270963565034823712
20524608 308 18340490083721816110
20645477 70 17975967666963788189
20871998 184 18123478429807123374
21040471 1 18408599279727708344
21501502 16 18337103462879564755
21524375 3 18334288747583037816
2334 1 18409162212400773832
23402539 116 18198050576672414271
23419403 2 17037036421851283466
23559900 14 18342460344973512596
257057 1 17403165397255607310
2748010 2 18408324354422851062
3071541 12 17907300944577608236
3071541 250 17331410770089413566
54173680 148 18048316944498309274
6333449 129 18409726296315647836
7364860 26 17980480066160957214
81228 2 18047183339388281400

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.12
3.28
0.71
2.62
2.93
0
-3.2
-0.03
-1.42
0.19
-0.06
0.03
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.826

>  <PUBCHEM_SHAPE_VOLUME>
145.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
