2802
  -OEChem-04232421563D

 32 34  0     0  0  0  0  0  0999 V2000
    2.3382    0.2449   -2.1583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    4.3718   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.7344   -0.3276 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9543   -2.7447    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    2.9033   -0.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.3410    1.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.7462    0.1242 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4830    0.5350    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.6901   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    0.4155    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -0.8444    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.5935    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    1.6571   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    2.5839    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -0.5940   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    3.3539    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    0.5243   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.0041   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -1.8670    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -2.2000   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -3.0630    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -3.2295   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.4768    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    3.5424   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    2.5287   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    3.1721    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.4406    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.5559   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -1.7476    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -2.3459   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -3.8638    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -4.1605   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
2802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
8
7
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.28
11 0.09
12 -0.15
13 -0.15
14 0.31
15 0.13
16 0.57
17 -0.15
18 0.18
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.37
25 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 -0.52
5 -0.55
6 -0.7
7 0.91
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
6 11 18 19 20 21 22 rings
6 8 9 12 13 15 17 rings
7 5 6 8 9 10 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000AF200000001

> <PUBCHEM_MMFF94_ENERGY>
90.001

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17170644758617125924
11582403 64 14742024590361944408
12173636 292 17256521925331342172
12363563 72 17843949369481266431
12553582 1 18267306434921320387
12788726 201 17907020573296489030
13140716 1 18197208157539397875
14115302 16 18046909268766260604
14863182 85 17614288084124737199
16752209 62 17473252180882552737
16945 1 18336537304923592697
19591789 44 17905041800549175536
20510252 161 17621588415746376672
20600515 1 17977918242776238480
20645477 70 18124023788096928271
21452121 199 18336259059735576986
23184049 29 18266167344995591610
23419403 2 16622590928188249448
23557571 272 17984413041308772658
23559900 14 18337376240906171121
238078 22 18196665007638645782
2748010 2 18268409296523042097
3084891 72 17691112743900308629
314173 41 18411703158177197471
5845 1 13991776421377769776
5895379 119 15938900420782345639
6669772 16 17910674590593138836
7364860 26 18196935680682864609
81228 2 17626667094283254832
84936 31 17845649399151924901
90525 40 17181385694245202752
9709674 26 17552070698143802990

> <PUBCHEM_SHAPE_MULTIPOLES>
422.07
5.71
4.63
1.38
2.21
2.01
-0.29
-5.65
-1.53
-3.28
1.02
0.95
0.42
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.378

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$