8042
 OpenBabel05082101303D

 53 52  0  0  0  0  0  0  0  0999 V2000
    3.6985   -0.6604   -0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -1.3260    1.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.4917   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    2.2623    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.4929    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.2904   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.7605   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    3.0329    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -0.6943   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    3.0314    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -1.5192    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.6331   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -2.9651   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.8172    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -3.7795    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -0.5097    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -1.4694   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -2.9228   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -0.9659   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    0.4671   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.9384   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    3.2895    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    1.7956    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    2.5317    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.0733    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.7709   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    1.2553   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.8005   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788    1.2916   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    2.5930    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    4.0724    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6626   -1.1218   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -0.7586   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    3.5436   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.6182    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079   -1.4989    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -1.0936    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    1.0791   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    1.7771   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -3.4312   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -2.9868   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.3867    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    0.5943    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -3.3592    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -3.8027    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -4.8106    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.3778    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -3.0379   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -3.5684   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -3.2857    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.0078   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546   -1.5535   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.0833   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  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
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  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>
8042

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
82
2
41
53
89
78
34
79
65
59
86
40
75
19
27
77
13
49
33
88
39
44
92
111
109
71
68
32
113
95
61
80
31
110
100
72
38
112
57
97
103
46
56
87
70
102
67
9
6
36
106
74
22
14
116
115
101
96
94
17
55
48
76
12
69
24
117
26
73
15
16
21
18
29
108
114
93
81
98
51
104
42
91
62
64
50
20
85
45
28
63
107
52
43
35
7
11
66
90
99
83
3
58
37
10
5
54
8
23
47
4
25
30
60
105

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
16 0.66
17 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
3 17 18 19 hydrophobe

>  <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>
00001F6A00000052

>  <PUBCHEM_MMFF94_ENERGY>
10.8727

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18411986832098166220
11186622 123 18115859866778564243
11197282 1 18411984684662081719
11315621 136 18262242243208781596
11796584 16 18261379049509293497
13255334 9 18335977683690872337
1361 87 18409452509541458919
13911882 115 18272643584895845376
14251740 57 18130781282949137876
14251764 30 17630052559979575718
1768 210 10809630376189814147
193927 3 18272087175655544845
20621476 21 17774727446491814854
20621476 51 17700396247165515287
21196832 93 18410867568448552550
23379529 103 18411703192415233331
23424784 1240 18265618856487219435
23559900 14 18411410731134355629
2838139 119 7997678784313160904
3089732 80 18412829087990594791
312425 54 17702943617421313689
316301 35 18269547252835633914
325973 47 18411419544291416919
5365585 94 18189618418484949403
6433294 58 18193833979950554387
7970288 3 18268147548605617126
88748 71 18411140259921528821

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.97
4.75
1.33
2.6
1.53
0.07
12.99
-3.84
2.18
0.84
-1.15
0.65
2.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
696.827

>  <PUBCHEM_SHAPE_VOLUME>
240.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
