8207
 OpenBabel05082101303D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.2319    2.0399    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -0.6087    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.8167    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.4330    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.8756    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.5899    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -1.4797   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.0691   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.1696   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.2649   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -0.2954   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251    0.0314   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696    0.9912   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.1735   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.2782   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.5652    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.1360    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -1.1531    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.1278    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.3983    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -2.8271    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.0643    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -0.3692    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.3071    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -2.2797   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.4040   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.3736   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.0243   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.0633   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.6667   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    2.0729   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    1.6112   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -1.1213   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -0.5043    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    0.2898   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.2387    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    1.2610   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    0.8790   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -1.5527   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -1.9859   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -0.9233   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    2.8456   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8207

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
23
5
19
39
41
13
40
3
15
29
60
44
47
58
26
22
17
4
42
16
35
55
59
43
56
8
50
20
9
45
32
10
31
38
30
46
7
49
18
33
12
11
34
48
24
25
53
2
27
6
21
52
57
37
51
14
54
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
13 0.28
42 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000200F00000017

>  <PUBCHEM_MMFF94_ENERGY>
4.3487

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 16559032675808990508
10613725 11 18130788923526879564
10670039 82 18337104558476644213
10681291 71 17022902350047057898
10730089 88 18059861636101155925
11045977 3 10953455232512201724
12670545 2 16343704326582218788
128238 76 14057872489303009809
13083527 12 10519689103630848867
13549 16 18131349721685835338
14123260 362 16805602598553285426
1420 369 12391517515767268317
14251752 14 18340768152895131438
15003188 33 18272380737229311356
17834072 14 13973964298436894602
17834072 8 17846776291322651037
1798214 20 17060623304494378022
18785283 64 17460017497169775403
19107657 9 18041264526730769505
192875 21 14045742650881008164
200 152 14333412263354782969
20621476 78 15769497521549839516
20621476 91 9222934938249612805
20645477 70 16200153261207466476
20671657 53 16200149927959430507
23402655 69 18113622326477671868
23557571 272 17971477544273535234
23590187 138 14635164476934871614
23596394 208 16988278789503627344
251288 83 10087638221752125058
2637199 183 17967812730099477721
3086196 2 10159710113667921459
32948 21 18202001014708777408
339767 52 15913323585734346990
347723 3 14836127650540851131
57210444 14 18412545422533395507
57483677 103 18114170909681267485
59682541 52 17489013869520108429
9882013 296 7853573513200396102

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
11.23
1.73
1.61
1.45
0.04
0.45
3.48
-5.75
-1.05
-0.15
0.77
-0.21
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.674

>  <PUBCHEM_SHAPE_VOLUME>
181.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
