123627
 OpenBabel05082101313D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -5.8764    0.5302   -0.4080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -1.9144   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.2916   -1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4480    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.6076    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -1.9501    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    0.3678    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    1.8187    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.0233   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.3341    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    2.1649    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.4247   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.7215   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.1194    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -2.3467    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.9951   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.9879   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -0.8529    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.2007   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    2.4649   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    2.2021   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    3.2340    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    1.9423    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.6142    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    1.2452   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -1.9376    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -3.4085    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.7876   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -1.4722    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    1.9406   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123627

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.1
12 0.56
13 -0.15
14 -0.15
15 0.39
16 0.71
17 -0.15
18 -0.15
19 0.18
2 -0.57
25 0.15
26 0.15
27 0.06
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
5 -0.16
6 -0.49
7 -0.04
8 0.14
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
3 3 4 16 anion
6 10 13 14 17 18 19 rings
6 5 6 7 9 12 15 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>
4

>  <PUBCHEM_CONFORMER_ID>
0001E2EB00000004

>  <PUBCHEM_MMFF94_ENERGY>
69.5311

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.651

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410288155843001321
10498660 4 17168974587907405029
10608611 8 18187923941726631381
10980938 120 18411136939431787114
11132069 177 17967813864413832037
11471102 20 18411698777199434959
12236239 1 17203607073556484627
12654215 9 18409725136637203842
12730499 353 18410015468211070899
13134695 92 17988915669741096089
14617773 55 17773329949811626064
15196674 1 18335421275004388607
15219456 202 18333452036614661907
15375358 24 17967814955446431275
15536298 74 18410293592511981879
16945 1 18264213693543244428
18186145 218 18187930521358124334
19784866 140 17987535761573885940
19784866 9 18334568032247610738
200 152 18131345307250752287
20645477 70 18271242729382348207
21267235 1 18339368448533323823
221357 26 18340762646836936885
22289505 5 18339633426862306741
23402655 69 18413384328967849525
23419403 2 16752619135040092728
23559900 14 18187645773827707426
25 1 18411696616593462778
2748010 2 18337685195189565298
3060560 45 17418376904275898612
3323516 105 18410577300982332675
34934 24 18059568135242072004
4072396 5 18339628002244460224
5104073 3 18334296453202715083
537710 114 18413109454781145464
53812653 166 18340482373828407960
7164475 11 17915749665087654256
81228 2 17188403876775841467
9709674 26 18259990400577597339

>  <PUBCHEM_SHAPE_MULTIPOLES>
365.31
8.85
2.23
1.05
7.97
0.38
0.1
-1.15
-1.85
-1.95
0.48
-0.18
-0.53
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
773.164

>  <PUBCHEM_SHAPE_VOLUME>
205.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
