67230383
  -OEChem-04232417283D

 31 32  0     0  0  0  0  0  0999 V2000
    6.5182    0.9219    0.2082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.0691   -1.3327 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.5935   -1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899    1.7605   -0.1058 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7372    2.7153   -0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.1699    0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    1.7242   -0.3392 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.7157   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.8304    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    0.4618   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -0.7542   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -1.7673    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    0.5250   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.3483    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.5896    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -3.1038    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.4600   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.3325    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -0.2840   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    1.5082    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.7001    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    1.3186   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448   -2.6274    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -0.5768    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    0.7964    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -3.6082   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.9177    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -3.7965    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.2417   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    1.9691    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    2.2791    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
67230383

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.54
12 -0.15
13 0.13
14 0.12
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 0.18
22 0.15
23 0.15
24 0.15
25 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.52
5 -0.52
6 -0.55
7 0.91
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
6 14 17 18 19 20 21 rings
6 8 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0401DAAF00000002

> <PUBCHEM_MMFF94_ENERGY>
65.9586

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18337095852867468938
10411042 1 17831021595984929603
11315181 36 17676767686011819698
11595378 159 17023177176483388557
11796584 16 18408605856135359834
12107183 9 17899118435110149658
12236239 1 16660642990011128374
12390115 104 18339371777517801505
12403259 415 18343026600901303675
12500047 106 18409728477958554658
12507560 40 18341613762919654534
12596602 18 16298396785444390833
12616971 3 15791730823943451118
13402501 40 18343580728839528769
13544592 145 18341057337280220310
13583140 156 18058732532343882926
13675066 3 18271809081197456074
14251764 75 17693942887153192073
14573314 32 18411984663176085182
15042514 8 18045790241641451019
16079462 125 18059847398912213720
17349148 13 14261637243952938590
17844677 252 18261961859364870952
19489759 90 18335980951944661203
200 152 15985388880142104042
20645477 56 18409166619216619649
20645477 70 17418103104944056398
20681677 155 18186521020850907658
21033648 29 18130495427174305592
21065198 57 18338515347885019242
21065201 7 18335700576474433794
21279426 13 18341055090896377446
21421861 104 17677879155488087562
22289505 5 18060138739544983824
23402539 116 18337948021792914263
23557571 272 18410858806282465608
23559900 14 18342459231906550154
3004659 81 18336552625836796190
3298306 158 18343025449935289806
3545911 37 18272373109129568608
4073 2 18114465669297780210
4214541 1 18409729590397035592
495365 180 17774990276862830514
5104073 3 18261676982499833963
5385378 56 18191873327728122683
542803 24 17240202153518404660
59755656 520 18334848416445436071
6327066 14 18042393648322618165
633830 44 18409441514271920886
90127 26 18335708281661346728
9981440 41 18187086118678542843

> <PUBCHEM_SHAPE_MULTIPOLES>
399.2
13.25
2.43
0.97
9.45
0.23
0.01
-5.71
-0.02
-3.42
-0.08
0.57
0.09
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.987

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$