56947081
  -OEChem-05072415183D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.6865    2.3090   -2.1773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -3.0406   -0.1423 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -1.7328    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    0.2944    0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.0240   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -3.8962    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -2.4754   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -3.7865   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3913    0.3448    0.5662 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.6402    1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    2.1843    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.5241    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.5428    0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.0782    0.9361 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.0718   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -0.4102   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.9013   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    1.2338    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    0.5489    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.9115    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.8442   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.9632    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -1.7096   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    0.3247    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    1.6451   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.6060    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    1.9267   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.4070   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.5793   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.4361   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    3.0824    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.6655    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    3.9213    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -0.2313    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -2.4252   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.2927    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    2.5492   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    1.6473   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -4.7933    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -3.0767   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
M  CHG  2   9  -1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
56947081

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
34
33
30
36
12
35
14
29
5
32
27
10
1
28
9
25
26
7
11
13
23
20
31
21
17
24
18
19
2
16
15
8
6
4
22
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.52
11 -0.66
12 -0.49
13 -0.46
14 0.91
15 -0.12
16 0.03
17 0.42
18 0.65
19 0.56
2 1.51
20 0.39
21 0.1
22 0.06
23 0.5
24 -0.15
25 0.18
26 0.13
27 -0.15
28 -0.15
3 -0.55
34 0.4
35 0.06
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
40 0.5
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 13 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
3 11 12 18 cation
4 2 6 7 8 anion
6 11 15 16 18 19 20 rings
6 21 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0364F18900000022

> <PUBCHEM_MMFF94_ENERGY>
92.1188

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.177

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18188200014146940440
11421498 54 16916791721720227883
11488393 25 18124319298447000507
11578080 2 16843866780606804370
12035758 1 18340759378371833202
12236239 1 16702299048902532305
12403259 415 18335420140679478429
12422481 6 18192457331696093131
13140716 1 18412545426796467530
13402501 40 18335427829003091619
13583140 156 16806701006401275396
15324884 4 18187633704869639173
17980427 23 17534615221414794996
19591789 44 18409727326880770191
20028762 73 17989202620864783607
20642791 13 18050843617855659230
21033648 29 18337656568805685496
21197605 99 18199473332346330239
22182313 1 18260541204126064029
22224240 67 18412262870257735553
23557571 272 17822013069030951397
23558518 356 17973716167544196634
23559900 14 17751078011876676285
238 59 17832667255078013285
3298306 158 18191578662231885375
335352 9 18343303678591087188
3383291 50 18198905795721647950
4340502 62 18272092725095831993
469060 322 17459173235675071743
5104073 3 18197485428476472688
59755656 215 18115306670922419533
633830 44 18129940079096895421
6669772 16 18411693284363992658
7399639 24 18261384525624205613
81228 2 17903338643920759399

> <PUBCHEM_SHAPE_MULTIPOLES>
515.07
11.35
3.81
1.42
2.6
3.5
-0.29
-3.93
3.37
-1.64
-0.49
1.03
-0.38
2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.098

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$