62362
 OpenBabel05082101303D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.8546    1.4759   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    2.8959    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.5708   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -0.3040    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.9472    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.0103    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    1.6121    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    0.8847   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -1.0165   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.4148   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -1.9792   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.1160   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.6456   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.3764   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    0.4139    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -2.1070    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -0.3165    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.5770    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    3.9291   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -3.2838   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.4045    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1955    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    1.5694    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -2.0443   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -1.0270   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -1.6274   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -1.8053   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    1.3988    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -3.0886   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.0972    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -2.1455    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    3.8285   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    4.8917    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    3.9046   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -3.9735   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -3.6847    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 20  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62362

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
66
18
58
86
16
88
62
59
87
4
29
43
44
13
49
89
11
71
51
19
33
65
10
48
38
75
53
68
85
64
9
50
81
77
63
22
90
84
54
83
82
27
26
52
47
20
15
73
5
61
78
6
30
60
35
21
80
74
3
23
7
56
28
17
42
40
45
55
39
14
36
79
24
2
37
31
76
67
41
8
72
32
25
57
12
46
34
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 -0.15
11 -0.29
12 0.09
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.14
5 0.28
6 -0.15
7 0.08
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
6 12 14 15 16 17 18 rings
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0000F39A00000042

>  <PUBCHEM_MMFF94_ENERGY>
88.6464

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333736810427007971
11578080 2 17822558452784748340
11582403 64 16907469885698650308
11796584 16 17749659809855888603
12346177 29 18116146667024091581
12363563 72 18339084886260354283
12500047 106 17906451030948381816
12553582 1 18268448978074263807
12633257 1 16630233809780704114
12788726 201 18263380143201547185
12824470 246 18113610175313623682
12892183 10 18270949156052346906
13083527 12 18337944718340642744
13583140 156 17773298068427493610
13828863 39 16126665266998097466
14022347 108 18053134910120036663
14178342 30 18192708947664359930
1420 369 18409449215117082283
14848178 5 18262788687840826155
15042514 8 18339648832988904289
15099037 8 18260555502035034924
15342168 16 14333116507759564986
15342816 4 18268443506111498551
15842332 3 17970654946420176596
15885798 251 18411140255610464627
1813 80 17894632539169330046
18186145 218 13045935828903012183
18222031 100 17916593171232239383
19049666 15 17270891524399001756
20361792 2 16950851289166083788
20369508 70 18123189271492681351
20626108 58 17968927712426417507
20645477 70 16732989776887001026
20671657 53 17095235938709904647
21065199 12 18129653102815458122
21069387 34 17530683220897066147
21304303 282 17760054369393907669
21452121 199 18336262461059746065
2255824 54 17762906863169612989
22646028 28 18260269641923166866
23184049 29 18412266116504314536
23366157 5 17832430066042353809
23503958 8 18265048033895713434
23557571 272 17917160407272780469
23559900 14 18059029280166159436
238 59 14923945660845497714
3004659 81 18187085091617116047
463206 1 18261953067651810163
49207404 50 16917073247751274862
5161694 15 12468640499929291690
621550 5 15981494388656245996
633830 44 11170176692846531923
7615 1 18042422269425359860
81228 2 18128278730355313401
90316 7 18341341019828053025
9841814 1 18126016102928652635

>  <PUBCHEM_SHAPE_MULTIPOLES>
393.98
8.63
3.42
1.4
0.48
1.91
0.36
-8.34
-2.33
3.42
-0.17
-1.4
0.12
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
841.29

>  <PUBCHEM_SHAPE_VOLUME>
217.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
