5366077
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.7072   -1.8583    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    1.2773   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -0.2428   -0.6733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0694    1.4099    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.6743    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.0500   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    1.9579   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.0313   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.6213    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.8827   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -2.3513   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.2739   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.3292    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    0.2587    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.3200   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    1.0027    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.4656    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.4879    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    1.3204    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    3.0071   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    1.4707   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    1.9384   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    3.1105   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.9162   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    1.8560    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -1.2229    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -2.1719   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -3.0392   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.8587   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.1316   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -0.7812    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    0.7238   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    1.0218    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.5215    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 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 26  1  0  0  0  0
 10 12  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 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5366077

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
19
7
6
14
16
4
11
13
3
8
18
12
15
5
9
2
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.49
11 0.14
12 -0.14
13 -0.29
14 0.14
26 0.15
3 0.2
30 0.15
31 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_CONFORMER_ID>
0051E13D00000013

>  <PUBCHEM_MMFF94_ENERGY>
36.423

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18115030701582073055
10980938 120 18339367465138332677
11086676 242 18186512202819026537
11680611 10 17606389961010392040
12346645 6 18338236071499125429
12382932 28 18337382867750532849
12423570 1 10771230177028268144
12524768 44 18412254038992916254
12725867 57 18340494382556896156
13134695 92 18059570226975606165
13380536 53 18337941338385360528
13571099 52 17130417098078861841
13922767 16 18411132520453511697
14344429 50 17676207987158717951
14648413 74 18116448117993675783
14817 1 14001073621330371712
15501101 241 18272084968094608526
15775835 57 17845930848464281473
15848700 24 18339640032168450199
161256 15 18269553849367291246
16945 1 18129923616655587028
20388701 513 18262223418309217577
20511035 2 18122338244865369578
20559304 39 18341057392956526401
20588541 1 18413107255974258714
20871998 22 18338237042172212310
21501502 16 18045220694042710447
21524375 3 17249498730057652037
22802520 49 17836924503776313174
22892500 29 17489295408557324921
230 275 17703236229511784593
23419403 2 17983839113207874724
23559900 14 17261305896657232438
241688 4 17976547113258306520
2748010 2 18121486969214292444
430814 3 16667399699433196532
528886 8 18192724546932662756
7364860 26 18339367456306168860

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.87
2.26
1.18
6.43
0.06
0.07
0.49
0.94
-1.22
-0.58
-0.73
-0.27
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
566.159

>  <PUBCHEM_SHAPE_VOLUME>
165

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
