5391
  -OEChem-04242420143D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.3452    4.4948   -1.1790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -2.9811   -1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -2.7597    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -0.4772    0.8187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -1.7324   -0.7643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.6970    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.6532   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.6058   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -1.7881   -1.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2221   -1.7385    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -0.5864    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.8291   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.9616    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -0.3334    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    3.0607   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    3.1283    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.2971    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -1.4518   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.3154    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -1.4332   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -0.5496    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.9668   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    1.7873   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    2.0674    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.3260    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.0652    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -1.3013    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    4.0811    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.9607    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -2.1424   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.9979    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.1056   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -3.7210   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.5362    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  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
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.57
11 0.09
12 -0.15
13 -0.15
14 0.3
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.4
34 0.15
4 -0.48
5 -0.7
6 0.12
7 0.09
8 0.28
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000150F00000001

> <PUBCHEM_MMFF94_ENERGY>
80.2222

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.572

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18337115665129780688
108634 29 17832970664442440525
11582403 64 15011678060284834389
11640471 11 17914908762246872497
116883 192 18193834847497427685
12035758 1 17907016171319482321
12403259 327 16662592505969347137
12553582 1 18408322176848311450
12633257 1 18187353380811976963
12644460 14 18265354939373491283
12716301 132 17614278862402626368
12788726 201 17829069622830501826
13134695 92 18042390482324831717
13140716 1 18051126192227362224
13583140 156 17606667283191583811
13681431 1 18263948620703823941
13965767 371 18201424874852671104
14790565 3 18046912851134086644
14955137 171 18191595348691500712
15420108 30 18127681836895433072
1601671 61 18341621420883331612
16945 1 18263634216207508442
17357779 13 18125432008534832837
17492 89 18340492270082625347
1813 80 18339093574610104350
20559304 39 18342747350828493697
20600515 1 17749116568889683586
20715895 44 18270401565355897153
20739085 24 18336826502109063720
21452121 99 17327179849635712830
21524375 3 17616821367204711981
22182313 1 17984685733267364366
2255824 54 18120662580428331117
23419403 2 17824513401284602164
23559900 14 17916882256870152751
2748010 2 17982437201559541276
3060560 45 18268434722908847780
352729 6 17477206497142548311
394222 165 17831013894385251537
4409770 3 17116090096544511487
474 4 18121221145578650977
5283268 108 18336554798314658113
5312544 6 17616528901707150351
5845 1 14596090337043023253
7364860 26 18271537492987437085
81228 2 17902799561211293829
8272917 22 18337677545889214727

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
6
4.32
1.37
7.36
3.56
-0.14
-2.15
-2.54
-3.68
2.08
-0.42
-0.38
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.62

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$