1201551
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -0.6197    0.4967   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.5717    0.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1895    1.0265    0.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1744    1.0693   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.9593    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    0.4855    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.6602   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    2.5516    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.7618   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.4875    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.9453    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -1.3187   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    0.4360   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -0.7525   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -1.2035   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.7596    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    0.9985    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    2.1587   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    0.6630   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -1.4691   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -1.2808    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.6101    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.8052    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    1.3271    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    0.8048   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.9163   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    3.0341    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    2.9282   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.5162    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.0354    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.5976    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.4460   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -0.7099    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -1.3210   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -2.3468    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    1.1297   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -1.4202   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -0.4364   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -2.1074   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -1.4843    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -2.7146    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -1.9285    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  1  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1201551

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
6
23
4
20
16
19
9
7
8
22
13
5
24
18
1
14
21
17
11
12
3
10
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
29 0.15
3 0.28
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 14 15 16 hydrophobe
6 2 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0012558F00000006

>  <PUBCHEM_MMFF94_ENERGY>
30.4465

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342179951473492073
11046707 91 18272369750143383091
11578080 2 18058707166220190737
11769659 78 18272930540050157305
11806522 49 18335704923350251368
12892183 10 13398640454268288327
13583140 156 15267053688557091882
13675066 3 12463581685394513737
13705890 14 18115026415188926417
14123255 352 9727638288964758107
14123260 362 12324239438856542327
14251717 144 18333732442038858450
14251764 38 12325116922076859334
14576447 43 18340484568488169862
14943859 89 11097856293637678913
15880784 105 17131546232180838019
17834072 33 18272373087886931492
17844478 74 14405189426103706968
1798214 20 18410285922016941255
18186145 218 16370731439010966625
18915474 69 18410293635540782574
193927 3 18271820033153408647
19422 9 18271814501229996720
200 152 18333732390520330432
20112054 13 11167943558538318819
20281475 54 18340771438080785520
20645477 70 17967258602478445738
20671657 53 18338802320467503845
20871999 31 18187917344957629541
21713013 43 17531525503298179699
221490 88 18044666522786106259
22485316 2 18411699863610084472
22646028 28 18341895177508418643
22926399 65 14056713552555120709
23402539 116 18187929430784486760
23402655 69 17968658198791286028
23526113 38 17459478916765605169
23557571 272 17987238820277913584
23559900 14 18335698385893530104
2871803 45 18260261945267860810
305870 269 9871477499690529433
3286 77 17988920072493758584
351380 3 18201438112390691975
46194498 28 17024030556884381391
465052 167 18129383868617172279
5104073 3 18342177743786618600
57096353 35 18261969500090468348
602551 16 16630242597262426782
76465 3 18131062775316493519

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.36
1.98
1.14
1.09
0.41
-0.11
-5.93
-1.61
-0.19
0.07
-1.05
-0.09
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
637.211

>  <PUBCHEM_SHAPE_VOLUME>
193.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
