16115
  -OEChem-09292112463D

 35 36  0     0  0  0  0  0  0999 V2000
    6.0569   -2.4359   -0.5658 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.7455    0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -1.6584    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.3984   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.7978   -0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    0.7432   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    1.4144    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    1.9323   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -0.1183    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    2.2705   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.2199    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.7481    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.7595    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645   -1.9246    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    0.2773   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.0445   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    0.6040    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -1.0379   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -0.3893    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -1.2103   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    2.6060   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.0552    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    1.0870   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    3.2022   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.4536    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.3695   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747   -1.5613    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963   -2.6845    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    1.2152   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    0.3738   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442    0.0567   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.0851   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.2421    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.6670   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.5122    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16115

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
9
10
2
16
4
3
15
14
12
17
18
7
6
5
8
19
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.69
13 0.08
14 0.3
15 0.3
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.17
20 0.18
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.55
5 -0.66
6 0.12
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00003EF300000001

> <PUBCHEM_MMFF94_ENERGY>
69.766

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11312046660539592518
10498660 4 8286195063731960310
11128504 68 15647053789298691367
11796584 16 18040431118043832827
11858739 19 18413385436599978245
12403259 118 14764353721311471547
12596602 18 14908178668298267743
12633257 1 15769766966650220422
12670543 26 17967809427812894053
12760667 363 18341896260024761107
12954195 1 18262514767832713829
12969540 114 11242248597377548769
13402501 40 18412266125141975374
13533116 47 17989486350957027184
13583140 156 15769490920280141721
13685833 64 18410577323085092179
13862211 1 18260824917038958355
13955234 65 18058443386814324432
14123256 34 18410582781244980102
1420 369 18411983555000754002
14251752 14 17531237323808604173
14294032 229 17025426683275740453
14341114 328 14979950389586825582
14528608 73 11819273386414067515
14848160 23 18343017796250164231
15183329 4 17022899034743963767
16752209 62 17749104461519509216
1813 80 18187085074205138493
19141452 34 18130504236305236215
193927 3 18408612469371606608
19784866 240 18412832369176543825
20374829 77 18334010597090264785
20403669 9 18411139129917855686
20645477 70 18337107972595316456
21267235 1 18261115192830711931
21279426 13 18260821597356266509
212847 35 9367355825176165540
21637258 2 17774996882374585335
21682296 61 18201163161063180543
2215653 11 18410005546741554695
22224240 67 17632002157473165008
23402655 69 12901553442485170192
23557571 272 18338515240226240612
23559900 14 18261110815663366844
239999 70 18409445917019405800
2838139 119 7853575677827204474
2871803 45 18260546710553328882
293599 30 9511462229632333905
3004659 81 17967534579828302790
3421961 26 18342175621878036520
3472631 163 8574419925040247098
465052 167 18343869934888864606
5104073 3 17916863513769633840
5207 123 18410858754489585725
5352402 22 17632302254800362476
5718773 13 18339640015485096006
59682541 35 18201708571477564586
59755656 215 18187642457881047762
59755656 520 17978509737420438213
636775 8 17914628164367365174
76465 3 18410858724793878254
77188 2 18413390959765527536
7808743 9 9799107644708879334
8988823 20 17417807383096581624
960060 61 17821734965544941652

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
15.01
2.21
1.01
7.51
0.12
-0.03
11.79
-1.24
-0.35
-0.21
-0.54
0.04
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.914

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$