101023
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.6489    0.3212   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.4128    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.2925   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.0728   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.8971    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261    1.5952    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.0563   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.7262   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.4671    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -1.3095   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.0810   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -0.4513   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -1.0413    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.4290    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.9615    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.2934    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.8155   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.8953   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -0.8278    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.8409    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -0.9673    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.4658    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    1.6460    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    1.7116    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -1.6024   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -2.2019   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    2.0624   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -1.3099   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705    0.4230   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.2493   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.9379    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.2172    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -0.2145    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -2.4063    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    1.8455    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -0.3865    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101023

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
20
11
36
30
25
23
10
28
41
1
40
47
48
42
14
17
44
27
22
32
12
43
16
45
46
37
35
13
18
3
31
7
26
33
19
4
9
49
34
24
21
5
38
15
8
29
39

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
26 0.15
27 0.15
3 0.28
34 0.15
35 0.15
36 0.15
4 0.14
7 -0.14
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 5 6 hydrophobe
3 8 12 13 hydrophobe
6 7 10 11 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00018A9F00000014

>  <PUBCHEM_MMFF94_ENERGY>
51.3001

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11743845755215176683
10465860 250 18343861104409671569
11046707 91 18113898282247275367
11128504 68 16515412875944249614
11401426 45 12319455472306491951
11543360 7 16805327716609765694
12032990 46 18342178873020086220
12236239 1 17312827065602250957
124424 183 18202280303895229101
12616999 72 17458349633004599570
128620 24 12757150186024853519
13167823 11 18040152898810548754
13296908 3 18343015622859497404
13675066 3 17561079207109588334
13760787 5 16370723720943965294
14252887 29 17704073971847389222
15209289 33 18040999553034390451
15375462 189 18187075127018410051
15653759 3 18412261765987020465
15788980 27 17418092113584454533
17804303 29 18409733988823159941
17834072 33 17894639175199569252
17834072 8 18341613689725895229
1813 80 17168151100272752478
18186145 218 18334570257046113460
19422 9 18187367661767717455
1986462 14 18261109669017485575
200 152 13406792251189147519
20281475 54 17894909658864618494
20645477 70 17775850107782345558
22094290 60 16732979812815789893
22646028 1 18040150712540209218
2297311 6 18340783571347676605
23175994 123 17418098715255312601
23402539 116 17917987261998262733
23559900 14 18412542136972701680
26918003 58 18272647931122855402
2838139 119 14907349525620904961
296302 2 12967125034035788170
3286 77 18337387257375985589
42 15 18409448081007728487
4990 188 18408327661822202982
5104073 3 18341613754435150913
5924683 9 17702370922720152855
633830 44 18410288137903386164
77779 3 18409731780788080517

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.02
1.44
1.07
1.82
0.05
-0.06
-2.17
0.36
-0.44
0.3
0.82
-0.04
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.165

>  <PUBCHEM_SHAPE_VOLUME>
185.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
