517827
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -3.8384    1.8006    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -0.4977   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    0.2299    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -0.5151   -0.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7022   -0.3074   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.0422    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.9754   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -1.4190   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.1513   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.2430    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.5243    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.9742    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.6185    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    0.8513    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.4329   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.2978   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.3174    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -0.6716   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.8469   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -2.4244   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    2.1710   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.1366    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    1.5849   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    1.5687    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.4202    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.8628    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -0.7522    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -1.2248   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -1.4303    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.5945    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -1.6786    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.9828    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  6  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
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
517827

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
14 0.45
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 0.14
32 0.06
4 0.06
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
3 3 11 12 hydrophobe
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0007E6C300000012

>  <PUBCHEM_MMFF94_ENERGY>
37.1011

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408599288338534222
10465860 228 18200319809842626168
10799339 124 18343581824129464282
11132069 177 17894625980685508646
12032990 46 18333448751101915030
12251169 10 18260835903733865907
12346645 44 18342454863434225662
12382932 28 18409169887644430003
124424 183 18131066013479261001
12932764 1 17346594226810234182
13214271 11 18410572898698857207
13675066 3 18202561787366896402
13705890 14 11097855198700528312
14144814 61 18411133666840508004
14325111 11 18412260662016784684
15309172 13 18410849988435194662
15775835 57 17775287157892188369
16945 1 18200026381961537382
17844478 74 17749100089300492804
18186145 218 18040148513981027958
19026448 4 15554162674960675174
19422 9 18260831535462027486
200 152 18269262629838130887
20279233 1 17385713703944491591
20281407 28 16877936148545543634
20281475 54 17967533480232460738
20871999 31 9151174221436718395
23402539 116 17703779315536802412
23557571 272 15338564950360664309
2748010 2 18122328096089667094
305870 269 18272934886399071839
4028521 119 13038641604466697563
5104073 3 18408880750604436512
633830 44 18411981356214960150

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.54
1.73
0.92
2.11
0.15
-0.04
1.21
1.8
-0.34
0.18
-0.48
-0.11
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.817

>  <PUBCHEM_SHAPE_VOLUME>
165.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
