3715
 OpenBabel05082101303D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.6679   -0.1967   -0.9225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -0.8895   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -2.6190    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    4.9962    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    3.2233   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.5704    0.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3690    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    0.3382    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.8663    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.7921    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    2.8071    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.3286   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -2.0812   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.4842    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -1.4829    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -0.8787   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -2.0661   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.1658    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    3.6688   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -0.2098   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.8245    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    0.0897   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644   -1.5250    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -0.5678   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -2.1534   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    3.0411    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    3.0811    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    1.2520    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -3.0186   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.3647    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.8447    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.8853    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -3.0322   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    0.2544   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -2.5689    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    0.8242   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -2.0442    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -2.5903   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -2.8368    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848   -1.9757   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    5.5418   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3715

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
17
12
24
5
9
6
18
7
8
21
23
10
25
22
14
19
1
13
2
11
20
15
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.33
11 0.24
12 -0.15
13 -0.15
14 0.18
15 0.49
16 0.08
17 -0.15
18 0.09
19 0.66
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 0.28
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
41 0.5
5 -0.57
6 0.29
7 -0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
5 6 7 8 9 10 rings
6 18 20 21 22 23 24 rings
6 8 9 12 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00000E8300000011

>  <PUBCHEM_MMFF94_ENERGY>
88.1209

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.744

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411425003294563826
10693767 8 18201144482377491935
11045515 52 18334579022800187949
11421498 54 13695852710773927317
12166972 35 17894920628733326038
12236239 1 17060337448793729267
12553582 1 18409452453521865138
12623949 98 17690027916898665035
12788726 201 18190458268958400162
13134695 92 18411978091696897820
13140716 1 17906728455570154544
13402501 40 18334290976903270607
13540713 4 17971191676252259963
13540713 5 17755587036844800666
13590594 115 18339370677822116393
138480 1 14735358074889601752
13911987 19 18262537965035430310
14347329 18 16662026068797432805
14347332 77 18124881153748082134
14508225 48 18411703158382984444
14790565 3 17475518274511858321
15081414 286 18339366382574965832
15230672 131 17471011854072637100
15439362 3 18195242445645797309
16087824 20 18194969535488145697
16728300 4 12318354771384252196
16988056 13 18336536222623898877
17357779 13 18342167843575705636
17492 89 18124593347799757407
17980427 23 17703525345050828729
1813 80 18059591173409666508
18785283 64 18047191035832668609
19301676 85 15966263622718420006
19591789 44 17259067294486029433
200 152 17917992758818118058
20642791 13 18200036131811618872
21029758 11 18411702084371764834
21049683 271 18189910875139148076
21267235 1 18342466923845428226
21285901 2 18129667387565630454
21478907 32 18267021644229688290
21641784 216 18117016428652118748
21703447 108 18268139865510998666
21792961 116 18114187388975345394
221357 26 18409721851446035269
221490 88 18264212598168685907
22182313 1 18267280145389766592
23175994 123 18410015446461966679
23352939 185 18343024384503279697
23402539 116 18270966743384202586
23419403 2 17487307435926727608
23536364 44 18264762164824476845
23558518 356 17829625967641271106
23559900 14 18339075016414718337
23929065 36 18122885557512740672
24771750 20 17685792602318458948
266924 87 18121782733901287182
283562 15 18266181626247199578
3004659 81 18113900442742828534
335352 9 18411420617964227615
340366 18 18131066090915637359
46194498 28 17749952279457974677
5969126 39 18270677563863657270
6287921 2 17682962446476897925
6443956 14 18410012182170984996
7164475 11 18121779422650163970
7471813 234 17561081436192496705
9709674 26 18120090843256860371
9971528 1 18272081742600640696
9981440 41 17403447967459860041

>  <PUBCHEM_SHAPE_MULTIPOLES>
487.9
11.42
4.04
0.96
4.4
6.12
0.05
-8.79
4.26
-2.65
-0.14
0.55
-0.06
1.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1065.104

>  <PUBCHEM_SHAPE_VOLUME>
266.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
