7643
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.1802   -0.8724    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    1.4305    0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    0.1613   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.0400   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.2500    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.1885   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -1.2185   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    0.3770    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.0760    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.3310    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -0.1837    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.9176   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.6945   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.0431   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -0.6220    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    1.1214    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    2.1740   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -2.1179   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    1.9692    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -2.3117    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145   -0.2712    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -0.3912    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -1.9655   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -0.4829   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 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>
7643

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
10
14
13
8
5
2
4
15
7
9
16
11
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.28
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.14
4 -0.14
5 0.06
6 -0.15
7 -0.15
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 9 10 11 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DDB00000003

>  <PUBCHEM_MMFF94_ENERGY>
24.038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113058250915712996
12162725 195 18409171012794258961
12251169 10 18412542136951427334
12932764 1 18263376823276021757
14144814 61 18412546491847675392
14251717 144 18334856129948132674
14325111 11 18411139129864900161
14344429 50 17060616728989112264
15501101 241 18259705579973999788
177051 138 18342460330737877831
18186145 218 18334296418315351229
190213 19 17704354346784762832
19050596 39 18342460348249900625
200 152 18342730837006216823
20201158 50 18187086143772944018
20279233 1 16588023523866510673
20645477 70 18409164381428356423
20871998 22 17982452595113246494
21501925 9 18409163320386265674
22485316 2 18187079529428297387
23402539 116 18410564094669996029
23402655 69 18410854343531818501
276578 36 15482675662917054846
3248919 1 17313116262450176685
42 15 18408324376003247443
57812782 119 18260267460179682419
581208 293 18259703415220662082
69090 78 18409165541196042395
9709674 26 18410581686329175319

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.21
1.38
0.71
5.8
0.02
-0.02
1.16
0.56
-0.29
0
-0.03
-0.01
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.165

>  <PUBCHEM_SHAPE_VOLUME>
137.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
