61125
 OpenBabel05082101303D

 42 44  0  0  1  0  0  0  0  0999 V2000
    0.1722   -2.1695   -1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -0.8573    0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2638    0.6112    0.8986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4447    0.2026   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.2358   -0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2006   -1.2477    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.9357   -0.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9304   -0.0489   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.8691    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.7075    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.9765    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.1483    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -1.0674    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.7638    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.3923   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    1.9724   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -1.2647    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.7410    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -1.5356    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -2.0235   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -0.4629   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.4958   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.1613   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    2.7104    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.2317    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    2.7066    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -2.7930    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -2.4686   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310   -0.2047   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    0.8068    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.7474    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -1.6401    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.2678   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    1.8374    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.6305    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    1.4304   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    0.1253   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -0.2612   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    2.5703   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    1.4852   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    2.6596   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -2.9890   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  1  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  6  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61125

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
9
14
4
5
13
3
7
10
12
1
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
3 4 14 15 hydrophobe
4 2 3 4 6 rings
6 5 7 8 11 12 13 rings
7 2 3 5 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0000EEC500000006

>  <PUBCHEM_MMFF94_ENERGY>
67.2454

>  <PUBCHEM_FEATURE_SELFOVERLAP>
31.082

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18059586749509253905
10863032 1 17895186641321134537
10948715 1 18116141169587330421
11132069 177 18339932601040359595
12011746 2 18411422838720483487
12138202 97 18114733838017096301
12186901 62 18262535722771896550
12423570 1 15891719569169524447
12491281 212 14333142861404722731
13024252 1 17095233757008936563
13172582 1 18201161060749806458
13764800 53 18410296895441987881
144361 1 18047219554357322721
14614273 12 18334293171283158685
14817 1 18266757928784361551
15076042 46 18339640014809102970
15309172 13 18131075951959802427
15490181 8 17981890735405869400
15775835 57 18410854364916841128
15852999 172 18119507865596189193
16945 1 18187368782595990923
17844478 74 18187933931604277633
19010151 120 14274013398095347714
19868273 325 18265335190871381167
20511035 2 18264189336483210354
20525323 117 17968089862953851202
20645476 183 18113623343799345654
21028194 46 18337669702746182326
21296965 12 18336542733651043399
21501502 16 18335700494933312971
22802520 49 17843985670824316406
2334 1 18339641135748081360
23402539 116 17988630892324574132
23419403 2 14208681177798905415
23493267 7 18187640246162307496
241688 4 16251937647213892451
25 1 18122893236329112229
2748010 2 18341892957184244016
5084963 1 18114185185566711042
528886 8 18131068246756682082
598444 67 18408608028591804243
81228 2 17768796912167750158

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.47
2.18
1.29
1.91
0.12
0.3
-0.78
-0.31
-0.94
0.13
-0.05
-0.07
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
678.74

>  <PUBCHEM_SHAPE_VOLUME>
183.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
