24515
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.0570    0.5227    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    2.3552   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -1.6451   -0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -0.5459    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.2528   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014    0.2344    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   -0.9234   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.4485   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    1.2308   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.9308   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.1492    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -1.6381    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    0.4418    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.9518    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -1.4712    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -0.2828   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.2080   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -0.3434    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    1.1847    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    0.4530    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977   -1.5174   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -1.5207   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -0.0331   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.2339    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -2.7244   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.9760    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -1.5025    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.3948    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -2.6346   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24515

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
33
25
5
32
36
24
17
13
28
35
21
14
34
31
22
39
15
30
20
12
27
7
6
29
18
37
19
26
3
4
38
2
23
11
8
9
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
5 0.28
8 0.09
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
3 4 6 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00005FC300000021

>  <PUBCHEM_MMFF94_ENERGY>
62.8985

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408886260614914229
11132069 177 18271796917686647426
11471102 20 18409725183786846718
11543360 7 14707504606220804378
11806522 49 18270956963986230255
12032990 46 18407762521182168510
13296908 3 18334289834214960517
13705890 14 15936414429086300994
13862211 1 18409724046222296122
14251717 144 18411415146101785983
14252887 29 18412554192750670882
15375462 189 18273217503947463419
15501101 241 18411699898117684736
15757776 16 18335413565031599210
16945 1 18410567380108902428
17844478 74 18187082827920995940
19422 9 17989208144313336727
200 152 18130497613876836583
20201158 50 18259985980987359699
20279233 1 17749388183054070851
20645477 70 18337663136110874407
20871998 22 18269845215748747206
21501502 16 18192432974572267512
21501925 9 18409158905365594362
221490 88 18045784752271942923
22485316 2 18411696582634638063
23402539 116 18409158892322553726
23402655 69 18413102853553328013
23463225 33 18410293605454711086
23557571 272 16950551156366318621
25610 137 18407761421797297300
2748010 2 18123460580260443588
2871803 45 18261668194885787407
3286 77 17632566158865587138
57812782 119 17603583027935759059
581208 293 18411696612509537568

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.41
1.75
0.85
4.39
0.26
-0.13
-1.89
-0.73
-0.71
0.26
0.77
0.05
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.641

>  <PUBCHEM_SHAPE_VOLUME>
157

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
