62571
 OpenBabel05082101303D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -3.2788    0.6665    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -1.5531    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.7495   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.9063    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -1.5640    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -0.9811   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.4313   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -0.0898   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -2.2696    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.3958   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.8333    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    2.2925    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.6562    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    2.1866   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    2.2092    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920    1.9381   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    0.9983    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    0.7989   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9819   -2.8064   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -1.4651   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -1.2221    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    0.1332    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.5035    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.8188    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829   -2.0209   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923   -0.7205   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -2.1647   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -3.4857   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835   -0.4227    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361   -0.2511   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -2.5925    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.9409   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    1.5590    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.7159   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.1556    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.5184   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.3327    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565    2.0496    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250    3.0544    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    2.5016    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952    2.9536   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657    1.2161   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560    2.3359   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4591    1.7077   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7836    0.2746   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4124   -0.2697   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62571

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
17 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 19 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000F46B0000002D

>  <PUBCHEM_MMFF94_ENERGY>
4.7065

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18127401475481882400
10554248 39 18059577936964545222
10669705 176 18272373092213911558
11374522 81 11095888173427306125
12821665 9 18272928332938166423
13257819 37 16415756440236862655
13941219 33 8286192873330125471
14123256 34 9799693697164687712
14251732 14 15984811624259437215
14428016 204 18113623408730420268
14930077 153 17702372043331531879
20058555 10 18412549825238767128
20281389 69 18334864896087160426
20398071 356 8646774400134289712
20621476 21 11527653198829167693
21150785 3 17561078103324047029
21585482 111 18263083366259395396
22288116 15 17060334154247586023
22765269 38 18261108535257038567
270888 7 18412829088486148610
2748736 6 18412823560557504544
2838139 119 18267587914066111779
2916195 48 18410864273881614634
312425 54 16732701666929474530
393628 194 18411707581799061061
465052 167 11097855203602384842
5104073 3 13479432568746178671
5283384 27 18259979370890188645
5470011 282 12463567396692409336
6327066 14 18413107260211093526
9980921 7 18187922940804397940

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
24.01
3
1.34
21.47
0.19
-0.39
22.72
-5.86
1.98
0.1
-3.28
0.24
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
693.04

>  <PUBCHEM_SHAPE_VOLUME>
240.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
