108424
 OpenBabel05082101313D

 43 43  0  0  1  0  0  0  0  0999 V2000
    3.2776    1.5551   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    0.3933   -0.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1122   -1.1454   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.2333    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6231   -1.3928    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    1.0524    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.3219   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    0.7367   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -1.8071    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -1.8624   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    2.7280    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.1371   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.2061   -0.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5071    0.0852    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -1.3233    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.6909   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.8643    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.3926    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.3835   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    1.8141   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.2207    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.5713   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.2925   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    1.7870   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    0.6307    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.1735    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -2.7433    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -2.1082    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -2.4057   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -2.6438   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.1923   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    2.9135    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    3.1473   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    3.2808    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -1.1941   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    0.0257   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.4337   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.3843    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    0.8036    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    2.1530   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -2.0828    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -1.4381    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -1.5151    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108424

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
13 0.28
40 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A7880000002F

>  <PUBCHEM_MMFF94_ENERGY>
54.0522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410283710240801915
11132069 177 18201158758921791761
12251169 10 18334572417741600376
13024252 1 17968662734677475703
13538477 17 18333735744979472342
13581323 91 18341040857274180802
14144814 61 18334580144060718236
14614273 12 18266178327686169805
15076042 46 18409452474875375330
15669948 3 18270682085910442454
15775835 57 18260271832303564812
16752209 62 18343301448585227564
16945 1 18343872116848178327
17846911 113 18272931596622648641
18186145 218 18186522098613294846
192875 21 18339348691377761829
19422 9 18187081771459371778
20510252 161 18202570570158441441
20645476 183 17968391150562165486
21452121 199 16334661088284018071
21486144 27 15769777991630783198
21524375 3 18196935474524486425
23402539 116 18059561504086789485
23419403 2 15476703244614608719
23463225 33 18261108539399031434
23557571 272 17704069616196747415
23559900 14 18130232571218264196
23598291 2 18187656756428062868
23598294 1 18341336690131513130
2748010 2 17985564268220911751
353137 74 18339646629517830341
53655031 270 18335697205056799675
5706482 22 18269267959454415681
69090 78 18060693987893802983
7364860 26 17554048732219642247
77492 1 18187083957618629388
81228 2 18271541830878461217

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.12
2.27
1.21
3.37
0.59
-0.02
0.55
0.5
-1.02
0.25
0.74
-0.32
-1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
585.648

>  <PUBCHEM_SHAPE_VOLUME>
184.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
