6437247
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
    3.6528   -1.1790   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.7328   -0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6272   -0.5266    0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8531    0.7908   -0.5169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8135    0.1973   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.3960    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    0.9038    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    1.6925    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -2.1989   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.3458   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.4920    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -0.0559    0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9953   -1.1200    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.1024   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    2.3601   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.2915    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.2254   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.3851   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    0.9878   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -0.1523    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -1.2698   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    1.2506    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    2.7696    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -2.8772   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -2.5452   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -2.3266   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    0.0457   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.2491    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.3990    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -1.9914    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -1.5438    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    1.3429   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.7996   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4290   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.1835   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.2445   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.6616    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437247

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.29
11 -0.28
12 0.42
13 0.14
2 0.14
22 0.15
23 0.15
27 0.15
3 0.14
34 0.4
4 0.14
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 15 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062397F00000040

>  <PUBCHEM_MMFF94_ENERGY>
62.4411

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17917154875433959750
11715629 250 18339641277909620764
12173636 292 18273495701758696989
12382932 28 11530487709361092193
12491281 212 18340218456952303212
12808571 1 18341338824624634178
12932764 1 17385719175611344922
13024252 1 14490192691949147495
13538477 17 18342170119834655918
13581323 91 17775000185009373934
13693222 7 18338229483309508532
14787075 74 17682691970737254963
15207287 21 14057273255381443187
15775835 57 18334299807197860092
16945 1 16056875802144431155
17357990 137 18269275660204092576
18186145 218 18186242810133562234
19868273 293 17989485225290447476
20645476 183 18341324522457800791
20653085 51 18409451370899864714
207724 885 18341892935862550758
21028194 46 17846497002289219182
22802520 49 17131839823396946846
23236772 104 18189896598562172323
23402539 116 17774709888227723445
23419403 2 15730931434067669131
23557571 272 17272563091342391658
3286 77 17313096454198229498
369184 2 17603581907307900035
63268167 104 18334858337819870088
6992083 37 18341609266252400062
74978 22 18413670231829099486
81228 2 17414125208997705191
9981440 41 17689988360428678232

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.25
1.94
1.33
2.87
0.34
0.16
1.09
-0.36
0.47
-0.22
-0.34
-0.23
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.341

>  <PUBCHEM_SHAPE_VOLUME>
177.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
