15530
  -OEChem-05032422263D

 14 14  0     0  0  0  0  0  0999 V2000
    1.7485   -3.0514   -0.0002 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    3.0514   -0.0001 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.0002   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.0001   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -2.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    2.1460   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    0.9223   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15530

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 -0.15
11 0.48
12 0.15
13 0.15
14 0.45
2 -0.08
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00003CAA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.2005

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234971976668903
13380535 76 18051970625900656148
13380536 305 18338804523537696484
14325111 11 18266741475097076289
14817 1 11754602491679692796
161256 15 18195808470916654214
16945 1 18410575089000244229
19021347 4 17834111222914193976
193761 8 17762336916640405356
20511035 2 17825959388076931674
20588541 1 18334299759784304082
20645476 183 17681848628286704620
20645477 70 18408314502475132599
20871998 184 16542440280472686140
20871998 22 18053383193273433566
21040471 1 17978510067794549860
21524375 3 17901657490594521105
2334 1 17978229692244752640
23530152 11 18122628520008478190
23552423 10 18340766035112264271
241688 4 17905892478761481352
2748010 2 18047761678056413374
7364860 26 18411419513988398464
81228 2 17401763025818855016

> <PUBCHEM_SHAPE_MULTIPOLES>
239.4
4.11
3.69
0.66
4.46
0
0
0
0
-3.99
0
-0.1
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.533

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$