596375
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0333    0.0136    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    2.1635    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.6460   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.8872   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    0.6591   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -1.7251    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    0.8848    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -0.1945    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -1.4994    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.2087    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.1017   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.9207   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.0164   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.8217    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.5219   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -2.7464    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.3448    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.4061    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    2.1369    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.9160   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.8457   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.3073   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    1.6860    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.7559   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
596375

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
7
11
9
10
1
6
8
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.29
11 0.28
12 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
23 0.15
24 0.15
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 0.08
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0009199700000007

>  <PUBCHEM_MMFF94_ENERGY>
37.9399

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187636990724803130
10219947 1 18410575054714501875
10980938 120 18338231557820813107
11401426 45 18343295972797376138
11471102 20 18337947901016326055
11543360 7 15841258354738118409
12932764 1 17459172105765869107
13922767 16 18341887506755006401
14325111 11 18339078306317468817
14911166 2 18413112762037611566
14993402 34 18343023280696431006
15279308 100 18338238287886684564
15775835 57 18335421261918805879
16945 1 18409438206835846890
18186145 218 18272089422049677489
18511873 20 18273215313324237993
19026448 4 16343697768072478018
193761 8 17762055845126908962
20233049 118 18334013882608670012
20645476 183 17823432646185546486
20645477 70 18266735780134316663
23235685 24 18410006641457184970
23402539 116 18272363175160473870
23402655 69 18269261388740087005
23559900 14 18342464777200030900
25 1 18334856095651554951
2748010 2 18050285065858539042
4990 188 18060425698355921486
528886 8 18411694391890301787
53655031 270 18339641140122195994
53812653 166 18412256242374079024
63268167 104 18411702041506501011

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.21
1.64
0.7
2.47
0.08
0.05
1.53
0.96
-0.2
-0.07
-0.13
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.823

>  <PUBCHEM_SHAPE_VOLUME>
136.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
