44154170
 OpenBabel05082101323D

 41 42  0  0  1  0  0  0  0  0999 V2000
   -0.6597    1.9286    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.4998   -1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.5063    0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7686    1.9455    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -0.1218   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.4429    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -1.5829   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -1.8151    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -0.8851    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.6054   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    2.7558    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -3.1447   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    1.2545   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    0.1447   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.0100   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    0.2566    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -2.0531   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.7863    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -1.9412    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.0959    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    0.3858   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.1284   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.6209    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.1953    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.9092   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -2.2104   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -1.0806    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    2.1187   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    2.7560   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    3.6035   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    3.7303    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    2.2751    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    2.9615    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -3.9549    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -3.2502    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.2720   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.1144   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.1487    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -2.9523   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.6985    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -2.7530    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  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  6  1  0  0  0  0
  3 20  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  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  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44154170

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
12 0.14
13 0.63
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
27 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
41 0.15
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 4 10 11 hydrophobe
6 14 15 16 17 18 19 rings
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
02A1BD3A00000039

>  <PUBCHEM_MMFF94_ENERGY>
70.6509

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 15459882404378926135
11067466 332 18192717966889862340
11578080 2 18259983777638106117
11582403 64 15596289380363220733
11640471 11 13038611887023395639
12202030 40 18260823817421809285
12363563 72 17967805067909593827
12400797 245 18342451594864166278
12506688 2 18411421713022229674
12553582 1 18411145731214180366
12633257 1 17916598535345919499
12714826 92 18041846082181856207
13140716 1 18198060283562409458
13533116 47 18268720587959794187
14115302 16 18045223734737118692
14251705 54 18410291410906193082
14251757 17 17904156539508045591
14787075 74 18334013934770555434
14863182 85 17686348972091376935
15375462 189 18340782514780349222
15422964 175 18411976932213872706
16945 1 18270677687684784437
1813 80 17895205402017858253
18981168 100 12103292671659793765
19591789 44 18052809540968022128
20291156 8 18336834091300412586
20600515 1 18196098733185586188
20645477 70 18045486758940487919
21452121 199 18186517726447590932
21665056 4 17183903571667519812
21731516 1 18335993007743664327
22445834 79 18128544953881602139
2255824 54 18048887578011112052
238078 22 18266474109262097566
27216 239 10519112967969384486
2748010 2 18268694048749534942
31174 14 18339922731099927283
3797600 57 16412111726805168363
458136 41 18050015681320631968
5262128 65 16588029047268345701
7097593 13 18201730578008865065
81228 2 17766564547302307004
8509985 295 17915205493316638913
8809292 202 17909540658711914870

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.28
3.35
1.47
1.77
0.09
0.07
-5.72
-1.85
-2.19
0.05
0.36
0.47
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
797.157

>  <PUBCHEM_SHAPE_VOLUME>
212.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
