2268
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.5121    1.8805   -0.3260 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -0.7047    1.8895 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.1866    0.1012 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -0.9394   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.7997   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.0759    1.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    1.6401    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.1938   -0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    1.6569   -1.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.1934    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    2.3993    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.4499    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.4505   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -1.3997    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -0.1351   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444   -1.9715    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.3397   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.7249   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -2.2001   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    2.2387    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    3.4669    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.9024    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.3454   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -2.9083    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -1.7837   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -1.2470   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.3276   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -1.1632   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -2.4988   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.7587   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.4370   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2268

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.48
10 0.09
11 0.53
12 0.54
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.15
3 1.47
4 -0.55
5 -0.55
6 -0.57
7 -0.3
8 -0.06
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 acceptor
6 10 13 14 15 16 17 rings
6 7 8 9 10 12 13 rings

>  <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>
000008DC0000003F

>  <PUBCHEM_MMFF94_ENERGY>
53.3009

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18190180092004577363
11578080 2 18059840771097642705
11725454 13 14188179817236609907
12553582 1 18410579500032326043
12633257 1 14261345886109280718
16752209 62 18268418062762224807
16945 1 18187931745376467369
18186145 218 16805326569653109050
200 152 18186806838134597306
20291156 8 18411980260607850815
21452121 199 18270666671035673937
21634736 98 18334019371677016492
21731516 1 18342174496690952795
22112679 90 17988655128661423697
22802520 49 17821731675616109265
23402539 116 17823140021668569882
23419403 2 17541603579480786160
23557571 272 18201420493880553393
23559900 14 17916013557037623034
23598288 3 18267884812618879985
23598291 2 18271258217039503621
238 59 17897149437434406283
2838139 119 13696740094706335422
3323516 105 17676780862813319587
465052 167 18270410498487004231
90525 40 18268997492146510287

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.01
6.91
2.43
1.57
0.03
0.73
0.28
-4.16
-1.04
-0.8
-0.32
-0.92
-0.46
-1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
736.014

>  <PUBCHEM_SHAPE_VOLUME>
221.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
